Beena Rai Principal Scientist and Head Physical Sciences - Research Area

TCS Research & Innovation

Education

Ph. D. (Chemistry) 1995, National Chemical Laboratory (University of Pune)

Research Interests

• Nano-bio Technology: Drug delivery through polymers, adsorption of proteins, development of biosensors,

synthesis and processing of nanoparticles, nanofluids for heat transfer applications • Digtial Twin of Human Organs: Multiscale modelling based developemnt of Skin Digital Twin and tongue

for in-silico design and testing of products. • Functional Coatings: Low friction coatings for medical devices, chemically resistant coatings for fabrics,

scratch resistance coatings • Materials Informatics: AI/ML based design, discovery, development & deployment of functional materials

and chemicals • Interfacial Chemistry and Computational Materials Engineering: Design of surfactants for minerals &

metals industry, oil & gas industry, agrochemicals, paints; modeling of polymers and proteins; modeling of surfaces & interfaces; prediction of surface tension; wettability of surfaces; prediction of contact angle; design of drug and cosmetics formulations

• Synthetic Organic Chemistry: Application in pharmaceuticals, personal care, agrochemicals and surfactants/additives/polymers for industrial applications

• Waste Recycling/Reclamation: Eco-cements from mineral and metallurgical wastes, elemental sulfur from chemical sludge

List of Publications and Patents

Patents granted

• Australian Patent Application No. 2018208734 dated 27/07/2018, “Title : METHOD AND SYSTEM FOR IN-

SILICO DESIGN OF SKIN ELECTROPORATION”, Rakesh Gupta, Beena Rai. • Eco-friendly Process for Beneficiating Iron Ore Slimes/Fines' patent #328699 is GRANTED in India, Rai B,

Pradip and Tammishetti V. • EU Patent No. EP2650335B1, Complete Specification (CS), May 30, 2018, Auhin Kumar Maparu, Beena Rai

and Vivek Ganvir, “A PROCESS FOR SYNTHESIS OF DOPED TITANIA NANOPARTICLES HAVING PHOTOCATALYTIC ACTIVITY IN SUNLIGHT”.

• EU Patent No. EP2792420B1, Complete Specification (CS), May 02, 2018, Auhin Kumar Maparu and Beena Rai,

• “COATING APPARATUS • Indian Patent No. 303104, "A process for synthesis of doped titania nanoparticles having photocatalytic

activity in sunlight", Maparu AK, Rai B, Ganvir V. • Indian Patent No. 286298 Beena Rai, Vinay Jain and Pradip. “Selective dispersion-flocculation method for

beneficiating alumina rich iron ore slimes”. • US Patent No. US9937503 B2. Beena Rai, A. Chiney, V. Ganvir and Pradip. “Nanofluids for heat transfer

applications”. • EPO Patent No. EP2748274B1. Beena Rai, A. Chiney, V. Ganvir and Pradip. “Nanofluids for heat transfer

applications”. • EPO Patent No. 2792420, "Coating Apparatus", Maparu AK, Rai B. • EPO Patent No. 2670808, "Suspension of Nanoparticles", Pradip and Beena Rai • Japanese Patent No. 22013-552324, Beena Rai and Pradip, "Suspensions of Nanoparticles". • US Patent No. US20140290570 A1, Maparu A and Rai B, "Coating Apparatus”. • US Patent No. US9138704 B2, Beena Rai and Pradip, “Suspension of nanoparticles”. • US Patent No. US9006124 B2, Auhin Kumar Maparu, Beena Rai and Vivek Ganvir, “Process for synthesis of

doped titania nanoparticles having photocatalytic activity in sunlight”. • Indian Patent No. 257084, Pradip and Rai B, "Process for preparation of hydroxamic acid flotation collector

and uses thereof”. • Indian Patent No. 227499, Rai B, Rao TK, Kokil S and Pradip, “Selective separation of phosphate minerals

from other minerals, using aminotris (methylenephosphonic acid), and diethylenetriaminepentakis (methylenephosphonic acid) as depressants”.

• Indian Patent No. 238197, Rai B, Rao TK, Kokil S and Pradip, “Selective separation of phosphate minerals from other minerals using alkylimino-bis-methylenephosphonic acid based depressant”.

• US Patent No. US6350881, Chavan SP, Kamat SK, Rai B, Sivadasan L, Balakrishnan K, Ramalingam S, Chittiboyina AG, Deshpande VH, “Process for the preparation of 5-methoxy 4-methylthio alkyl 1,3 – bis (phenylmethyl) 2-imidazolidone”.

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Edited Books/Journal Issues

• Transactions of Indian Institute of Metals March 2017, Issue 2, Special Commemorative Issue on Mineral Processing and Metallurgy in Memory of Professor Arun Kumar Biswas, Ed). : Pradip, Rakesh Kumar, Beena Rai, Sankaran Subramanian, Srinivasan Srikanth

• Transactions of Indian Institute of Metals 2016, Volume 69, Issue I, Special Issue on Mineral Processing and Extractive Metallurgy in memory of Dr. Bal Raj Nijhawan, (Ed). Pradip, Beena Rai, Rakesh Kumar and Srinivasan Srikanth

• Molecular Modeling for the Design of Novel Performance Chemicals and Materials, (Ed.) Beena Rai, ISBN: 9781439840788, ISBN 10: 1439840784, (2012).

Book Chapter • Rai B. and Pradip “Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling

Approach” in Industrial Applications of Molecular Simulations, (Ed.) Marc Meunier, ISBN: 9781439861011, ISBN 10: 1439861013, (2011).

Magazine Articles

• Pradip and Rai B., “Innovative processing of alumina-rich Indian iron ores”, Mining India, June 2011. • Pradip and Rai B., “Beneficiation of Coal in India – Challenges and Opportunities”, Mining India August

2011. • As co-author of the article Imidazole Derivatives as Corrosion Inhibitors for Copper: A DFT and Reactive

Force Field Study, 17th May 2020 • Rai B., A reduced order electrochemical model for coupled prediction of SoC and SoH of Lithium ion

batteries under constant current-constant voltage (CC-CV) charging conditions. in Energy Storage,Published

Journal Publications

1. Gupta R., Rai B., Gajula K., "Multiscale Modeling of Skin Electroporation". Journal: Langmuir, May 2020 2. Gupta R and Rai B. "Permeation of Nanoparticles across Intestinal Lipid Membrane: Dependence on

Shape and Surface Chemistry studied through Molecular Simulations", RSC Nanoscale,2020 Feb. 3. Gupta R., and Rai B., “In-silico design of nanoparticles for transdermal drug delivery application”, RSC

Nanoscale,2018. 4. Gupta, R., & Rai, B. (2018). Electroporation of Skin Stratum Corneum Lipid Bilayer and Molecular

Mechanism of Drug Transport: A Molecular Dynamics Study. Langmuir, 34(20), 5860-5870 5. Sridhar, D. B., Gupta, R., & Rai, B. (2018). Effect of surface coverage and chemistry on self-assembly of

monolayer protected gold nanoparticles: a molecular dynamics simulation study. RSC PCCP Physical Chemistry Chemical Physics, 20(40), 25883-25891.

6. Schmitt, T., Gupta, R., Lange, S., Sonnenberger, S., Dobner, B., Hauß, T., ... & Neubert, R. H. (2018). Impact of the ceramide subspecies on the nanostructure of stratum corneum lipids using neutron scattering and molecular dynamics simulations. Part I: impact of CER [NS]. Chemistry and physics of lipids, 214, 58-68.

7. Gupta, R., Dwadasi, B. S., Rai, B., & Mitragotri, S. (2019). Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations. Nature Scientific reports, 9(1), 1456.

8. Badhe, Y., Gupta, R., & Rai, B. (2019). Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study. Journal of molecular modeling, 25(5), 140.

9. Dwadasi, B. S., Gupta, S., Daware, S., Goverapet Srinivasan, S., & Rai, B. (2018). Differential Stabilization of the Metal–Ligand Complexes between Organic and Aqueous Phases Drives the Selectivity of Phosphoric Acid Ligands toward Heavier Rare Earth Elements. Industrial & Engineering Chemistry Research, 57(50), 17209-17217.

10. Mynam, M., Ravikumar, B., & Rai, B. (2019). Molecular dynamics study of propylene carbonate based concentrated electrolyte solutions for lithium ion batteries. Journal of Molecular Liquids, 278, 97-104.

11. Chaube, S., Mishra, S., Maiti, S., & Rai, B. (2019). Multiscale analysis of large-strain deformation behaviour of random cross-linked elastomers. Molecular Simulation, 45(2), 111-119.

12. Kumar, D., Jain, V., & Rai, B. (2018). Unravelling the mechanisms of corrosion inhibition of iron by henna extract: A density functional theory study. Corrosion Science, 142, 102-109.

13. M. Mynam, B. Ravikumar and B. Rai. Effect of Temperature and Salt Concentration on Solution Behaviour of Electrolyte in Lithium Ion Battery, Conference on Materials & Technologies for Energy Conversion and Storage (MTECS-2018) BARC, Mumbai Sep 26-29, 2018

14. M. Mynam, B. Ravikumar and B. Rai., The Effects of External Electric Field on The Structural and Transport Properties of Electrolyte for LIB: A Molecular Dynamics Study, Conference on Materials & Technologies for Energy Conversion and Storage (MTECS-2018) BARC, Mumbai Sep 26-29, 2018

15. S. Repaka, M. Mynam, B. Rai., Study of Lithium Ion Battery Electrolytes: Effect of Salt Concentration, Indian Chemical Engineering Congress (CHEMCON-2018), NIT Jalandhar Dec 27-31, 2018

16. S. Mishra, S. Maiti, B. Rai., Computation of critical resolved shear stress at various temperatures for Tantalum using Molecular Dynamics simulations National Metallurgists' Day (NMD-ATM 2018) J W Marriot, Kolkata Nov 14-16th 2018

17. Gupta R., Sridhar D. B., Y. Badhe., K.Gajula, and B. Rai., Digital twin of skin 12th International Conference on Complex Fluids and Soft Matter. IIT Roorkee. Dec 6-9, 2018

18. Gupta R., K.Gajula, and B. Rai., Multiscale modelling of skin electroporation, CHEMCON, NIT Jalandhar, Punjab December 27-31, 2018

19. A. Goel, Gupta R., K.Gajula, and B. Rai., In - Silico Prediction of novel Sweeteners CHEMCON NIT Jalandhar, Punjab December 27-31, 2018

20. Gupta R., Y. Badhe., and B. Rai., Development of molecular model of human skin ceramides and its application in understanding the neutron diffraction experiments. CHEMCON NIT Jalandhar, Punjab December 27-31, 2018

21. Sridhar D. B., S. G. Srinivasan, and Rai B., Molecular Simulation Study Of Liquid-Liquid Extraction Of Rare Earth Elements By A Phosphoric Acid Ligand 12th International Conference on Complex Fluids and Soft Matter IIT Roorkee Dec 6-9, 2018

22. Gupta R., In-silico design of permeation enhancers for topical applications 5th Colloids and surfactant conference ICT Mumbai 14 March 2019

23. 21 . Jayabal, N. N. Dingari, B. Rai., Rheological model for cosmetic formulation design of polymers CHEMCON NIT Jalandhar, Punjab December 27-31, 2018

24. D. Agarwal., N. N.Dingari, M. Mynam, B. Rai., Dynamic modelling of Li ion battery for SOC estimation CHEMCON NIT Jalandhar, Punjab December 27-31, 2018

25. S. V. Daware, V. Tammishetti. and B. Rai., Iron ore slimes benefication by xathan gum MPT 2018 ISM Dhanbad, Jharkand October 10-12, 2018

26. A. Agarwal., P. Rathore, V. Jain, and B. Rai, In-silico model for predicting the corrosion inhibition efficiency of steel inhibitors CORROSION 2019 Nashville, USA March 24-28, 2019

27. 28. V. Muralidhar K., V. Jain., B. Rai., Thiourea Derivatives as Steel Corrosion Inhibitors: Density Functional

Theory and Experimental Studies CORROSION 2019 Nashville, USA March 24-28, 2019

29. V. Muralidhar K., V. Jain., B. Rai., Reduction of toxic thiourea usage by green and abundant guargum for steel corrosion inhibition CORCON 2018 Jaipur, Rajasthan September 30 to 3 October, 2018

30. D. Kumar., V. Jain., B. Rai., Design and Development of Novel Corrosion Inhibitors: A Quantum Chemical and Molecular Dynamics Study CORCON 2018 Jaipur, Rajasthan September 30th to 3rd October, 2018

31. D.Kumar., V. Jain., V. Tammishetti., and B.Rai., Chitosan as a selective flocculant for beneficiation of high alumina containing Indian iron ore slimes: a theoretical and experimental study IMPC 2018 Moscow, Russia September 15-21, 2018

32. J. Dutta., P. Deshpande., B. Rai., An IoT enabled Integrated Multimodal sensing system for monitoring of perishable food items IEEE IoT WorldForum 2018 Limerick, Ireland 2018

33. J. Dutta., S. Yadav,, S. G. Srinivasan., D. Jain., B. Rai., A modeling based approach toward realizing perovskite solar cells TMS ICME 2019 Indianapolis, USA 21st July – 25th July 2019

34. J. Dutta., P. Deshpande., S. Kausley., M. Patwardhan., B. Rai., A next generation Sensing and Monitoring Platform for Quality Assessment of Perishable Foods IEEE SA NewsWire 24th June 2019

35. S. G. Srinivasan, Dwadasi B. S. and B. Rai., In silico Design of Rare Earth Extractants 36. Using Accurate Density Functional Theory Calculations MPT 2018 ISM Dhanbad,

Jharkand October 10-12, 2018 37. A. K. Maparu., P. Singh., B. Rai., A. Sharma., and S. Sivakumar., Synthesis of PDMS Nanoparticles for

Drug Delivery Applications NANOBIOTECK 2018 AIIMS, New Delhi October 24-27, 2018 38. A. K. Maparu., P. Singh., B. Rai., A. Sharma., and S. Sivakumar., Mitochondria-Targeted Drug Delivery

via PDMS Nanoparticles Research Scholars’ Day 2018 IIT Kanpur November 04, 2018 39. Gupta R., Sridhar D. B., Rai B., and, Mitragotri S., “Effect of Chemical Permeation Enhancers on Skin

Permeability: In silico screening using Molecular Dynamics simulations”, Nature Sci. Reports, in Press. 40. M. Mynam, B. Ravikumar and B. Rai. "Molecular Dynamics Study of Propylene Carbonate based

Concentrated Electrolyte Solutions for Lithium Ion Batteries", Journal of Molecular Liquids, 2019, 278, 97-104.

41. Choube S., Mishra S., Maiti S. and Rai B. "Multiscale analysis of large-strain deformation behaviour of random cross-linked elastomers", Molecualr Simulations 2019, 45(2), 111-119.

42. Sridhar D., Gupta R. and Rai B., "A Molecular Insight into the Effect of Surface Coverage and Chemistry on Self-Assembly of Monolayer Protected Gold Nanoparticle" Phys. Chem. Chem. Phys., 2018, 20, 25883-25891.

43. Kumar D., Jain V. & Rai B.,"Unravelling the Mechanisms of Corrosion Inhibition of Iron by Henna Extract: A Density Functional Theory Study", Corrosion Science, 2018, 142, 102-109.

44. Bharath R., Mynam M. and Rai B., “Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study”. Journal of Physical Chemistry C, 2018, 122 (15), 8173–8181.

45. Schmitt T., Gupta R., Lange S., Sonnenberger S., Dobner B., Hauß T., Rai B, Neubert RHH. “Impact of the ceramide subspecies on the nanostructure of stratum corneum lipids using neutron scattering and molecular dynamics simulations. Part I: Impact of CER[NS]. Chemistry and Physics of lipids, 2018, 214, 58-68.

46. Rakesh Gupta and Beena Rai. "Electroporation of Skin Stratum Corneum Lipid Bilayer and Molecular Mechanism of Drug Transport: A Molecular Dynamics Study" . Langmuir, 2018, 34 (20) 5860-5870.

47. Gupta R and Rai B. In-silico design of nanoparticles for transdermal drug delivery application. Nanoscale, 2018,10, 4940-4951.

48. Gupta, R., Kashyap N. and Rai B., Molecular mechanism of transdermal co-delivery of interferon-alpha protein with gold nanoparticle – a molecular dynamics study. Molecular Simulation 2017, 44 (4), 1-11.

49. Goel A., Gajula K., Gupta R. And Rai B. “In-Silico Prediction of Sweetness using Structure-Activity Relationship Models" Food Chemistry 2018, 253, 127-131.

50. Gajula K., Gupta R., Sridhar D. B. and Rai B., “In-Silico Skin Model: A Multiscale Simulation Study of Drug Transport”, J. Chem. Inf. Model, 2017, 57(8), 2027-2034.

51. Kumar D., Jain V. and Rai B. "Guar Gum as a Selective Flocculant for the Beneficiation of Alumina Rich Iron Ore Slimes: Density Functional Theory and Experimental Studies”, Minerals Engineering 2017, 109, 144–152.

52. Gupta R. and Rai B. Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study. Nature Scientific Reports, 2017, 7, 45292.

53. Gupta R. and Rai B. Molecular Dynamics Simulation Study of Translocation of Fullerene C60 through Skin Bilayer: Effect of Concentration over Barrier Properties. Nanoscale, 2017, 9, 4114.

54. Gupta R., Kashyap N. and Rai B. Transdermal Cellular Membrane Penetration of Protein with Gold Nanoparticle: A Molecular Dynamics Study. Phys.Chem.Chem.Phys., 2017, 19, 7537.

55. Rai B. and Pradip. “Modeling self-assembly of surfactants at interfaces, ”Current Opinion in Chemical Engineering 2017, 15, 84–94.

56. Gupta R., Sridhar D. B. and Rai B. "Molecular Dynamics Simulation Study of Permeation of Molecules through Skin Lipid Bilayer." The Journal of Physical Chemistry B 2016, 120 (34), 8987-8996

57. Gupta R., Sridhar D. and Rai B. "Molecular Dynamics Simulation of Skin Lipids: Effect of Chain Length of Ceramide over Bilayer Properties". J. Phys. Chem B. 2016, 120, 12536-12546.

58. Gupta R. and Rai B. "Penetration of Gold Nanoparticles through Human Skin: Unraveling Its Mechanisms at the Molecular Scale". J. Phys. Chem. B. 2016, 120(29), 7133-7142.

59. Jain V., Pradip and Rai B., “Density Functional Theory Computations for Design of Salicylaldoxime Derivatives as Selective Reagents in Solvent Extraction of Copper”. Transactions of the Indian Institute of Metals 2016, 69 (1), 135–141.

60. Tammishetti V., Rai B., Ravikumar B., Kumar R., and Pradip, “Quantitative Estimation of Mineral Phases from Chemical Assays and Powder X-Ray Diffraction Rietveld Analysis: A Case Study on Selective Flocculation of Iron Ore Slimes”, Transactions of the Indian Institute of Metals 2016, 69 (1), 125–133.

61. Subramanian S., Tammishetti, V., Rai B. and Pradip, “Concurrent reconciliation of chemical and mineral assays for mineral processing circuits”, International Journal of Mineral Processing 2016, 146, 1–9.

62. Gupta R., and Rai B., “Molecular Dynamics Simulation Study of Skin Lipids: Effects of the Molar Ratio of Individual Components over a Wide Temperature Range”, J. Phys. Chem. B, 2015, 119 (35), 11643–11655.

63. Maparu A. K., Ganvir V., and Rai B., “Titania nanofluids with improved photocatalytic activity under visible light”, Colloids and Surfaces A: Physicochem. Eng. Aspects, 2015, 482, 345–352.

64. Chiney A., Ganvir V. N., Pradip and Rai. B., “Stable nanofluids for convective heat transfer applications”, Journal of Heat Transfer 2013, 136 (2), 021704.

65. Jain V., Rai B., Waghmare U. V., Tammishetti V. and Pradip. “Processing of alumina-rich iron ore slimes: is the selective dispersion–flocculation–flotation the solution we are looking for the challenging problem facing the Indian iron and steel industry?”, Transactions of the Indian Institute of Metals 2013, 66 (5-6), 447-456.

66. Rai B., Sathish P., Tanwar J., Pradip, Moon K. S. and Fuerstenau D. W., “A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals”, Journal of Colloid and Interface Science, 2011, 362, 510–516.

67. Jeyachandran Y. L., Mielczarski E., Rai B. and Mielczarski J. A., “Modification of polystyrene surface in aqueous solutions”, Journal of Colloid and Interface Science, 2011, 362, 532-539.

68. Jeyachandran Y. L., Mielczarski, J. A., Mielczarski E. and Rai B., “Efficiency of blocking of non-specific interaction of different proteins by BSA adsorbed on hydrophobic and hydrophilic surfaces, Journal of Colloid and Interface Science” 2010, 341, 136–142.

69. Jeyachandran Y. L., Mielczarski E., Rai B. and Mielczarski J. A., “Quantitative and qualitative evaluation of adsorption/desorption of bovine serum albumin on hydrophilic and hydrophobic surfaces”, Langmuir, 2009, 25(19), 11614–11620.

70. Rai B. and Pradip, “Development of innovative technologies for the treatment, recycling and utilization of bauxite residue (red mud) in India”, Indian Chemical Engineer, 2009, 51, Special Issue, 28-38.

71. Rai B. and Pradip, "Design of highly selective industrial performance chemicals: A molecular modeling approach," Molecular Simulations 2008, 34, 1209-1214.

72. Chavan S. P., Chittiboyina A.G., Ramakrishna G., Tejwani R. B., Ravindranathan T., Kamat S. K., Rai B., Sivadasan L., Balakrishnan K., Ramalingam S. and Deshpande V. H., “An unusual stereochemical out come of radical cyclization synthesis of (+) biotin”, Tetrahedron, 2005, 61, 9273-9280.

73. Pradip, Rai B. and Sathish P., “Rational design of dispersants by molecular modeling for advanced ceramic processing applications”, KONA 2004, 22, 151-158.

74. Pradip, Rai B., Sathish P. and Krishnamurty S., “Design of dispersants for colloidal processing of barium titanate suspensions by molecular modeling”, Ferroelectrics, 2004, 306, 195-208.

75. Rai B., Sathish P., Malhotra C. P., Pradip and Ayappa K. G., “Molecular dynamics simulations of self-assembled alkylthiolate monolayers on an Au (111) surface”, Langmuir, 2004, 20, 3138-3144.

76. Pradip and Rai B., “Molecular modeling and rational design of flotation reagents”, Int. J. Miner. Processing 2003, 72, 95-100.

77. Mielczarski E., Mielczarski J. A., Cases J. M., Rai B. and Pradip, “Influence of solution conditions and mineral surface structure on the formation of oleate adsorption layers on fluorite”, Colloids and Surfaces A: Physicochemical & Engineering Aspects, 2002, 205, 73-84.

78. Pradip and Rai B., “Design of tailor-made surfactants for industrial applications using a molecular modeling approach”, Colloids and Surfaces A: Physicochemical & Engineering Aspects 2002, 205, 139-148.

79. Pradip, Rai B., Rao T. K., Krishnamurthy S., Vetrivel R., Mielczarski J. and Cases J. M., “Molecular modeling of interactions of alkyl hydroxamates with calcium minerals”, J. Colloid Interface Sci. 2002, 256, 103-113.

80. Pradip, Rai B., Rao T. K., Krishnamurthy S., Vetrivel R., Mielczarski J. and Cases J. M., “Molecular modeling of interactions of diphosphonic acid based surfactants with calcium minerals”, Langmuir 2002, 18, 932-940.

81. Deshpande V. H. and Rai B.,“Synthesis of (S)-(-)-di-O-methyl-M5032”, Indian Journal of Chem. 1997, 36B, 1172.

82. Deshpande V. H., Rai B. and Khan R. A., “Simple synthesis of (+)-orthosporin and (-)-semivioxanthin methyl ether”, Tetrahedron 1996, 52, 7159.

83. Deshpande V. H., Khan R. A., Rai B. and Ayyangar N. R., “Synthesis of semivioxanthin”, Synthetic Communications 1993, 23, 2337.

84. Ayyangar N. R., Wakharkar R. D., Deshpande V. H. and Rai B., “An alternative method for tolnaftate”, Org. Proc. & Prep. International 1990, 22, 128.

Conference Proceedings

1. Maparu A. K., Rai B., Sharma A. and Sivakumar S. “Nano emulsion based Synthesis of Polymer

Nanofibers”, 7th Asian Particle Technology Symposium (APT 2017), 30 July – 3 August, 2017, Taoyuan, Taiwan,

2. Pukkella A. P., Raviraju V., Tammishetti V., Subramanian S. and Rai B. “Computational Fluid Dynamics (CFD) and Experiments Based Design of an Efficient Mixing System”, 7th Asian Particle Technology Symposium (APT 2017), Taoyuan, Taiwan, 30 July – 3 August, 2017, aoyuan, Taiwan,

3. Daware S. V., Jain D. and Rai B. “Large Scale Synthesis of Nanocoolant”, 7th Asian Particle Technology Symposium (APT 2017), 30 July – 3 August, 2017.

4. Gupta R, Sridhar DB and Rai B. “In-silico Skin Model: A Tool for Virtual Testing of Formulations”. IEEE 23rd International Conference on High Performance Computing (HiPC-2016). Dec. 19-21, 2016. DOI: 10.1109/HiPCW.2016.030.

5. Venugopal T, Sivakumar S, Pradip and Rai B. “Quantitative Phase Estimation of Iron Ores Using Chemical Assays and Thermo-Gravimetry Data”, International Mineral Processing Congress (IMPC2016), Sep. 11-15, 2016, Quebec City, Canada.

6. Dharmendr K., Venugopal T, Pradip and Rai B. “Effect of Grinding Conditions on Selective Dispersion Flocculation of High Alumina Iron Ore Slimes”, International Mineral Processing Congress (IMPC2016), Sep. 11-15, 2016, Quebec City, Canada.

7. Jain V., Rai B., Pradip and Waghmare U. V. “Density Functional Theory simulation study on the hydroxylated hematite surfaces: understanding its reactivity”, International Mineral Processing Congress (IMPC2016), Sep. 11-15, 2016, Quebec City, Canada.

8. Jain D., Daware S. and Rai B. “Nanocoolants for Engine Cooling System”, International conference on Heat Transfer, Fluid mechanics and Thermodynamics, 11-13, July 2016, Spain,

9. Gupta R., Sridhar D. and Rai B. “Molecular Dynamics simulation study of permeation of small molecules through skin lipids bilayer”, International Colloid Conference, June 2015, The Netherlands.

10. Rai B., Tammishetti V., Joshi K. and Pradip. “Eco-friendly Process for Beneficiation of Iron Ore Slimes and Fines”, International Mineral Processing Congress (IMPC2014), Oct. 20-24, 2014, Santiago, Chile.

11. Tammishetti V., Joshi K., Pradip and Rai B. “Beneficiation of Indian iron ore slimes using guar gum flocculant”, International Mineral Processing Congress (IMPC2014), Oct. 20-24, 2014, Santiago, Chile.

12. Pradip, Sabne M. P., Rai B. and Kapur P. C. “Computer-Aided Design and Optimization of Industrial Flotation Circuits”, International Mineral Processing Congress (IMPC2014), Oct. 20-24, 2014, Santiago, Chile.

13. Tammishetti V., Joshi K., Rai B. and Pradip. “A process for beneficiation of iron ore slimes at high alkaline pH”, CHEMCON 2013, December 27-30, 2013, UICT, Mumbai, India.

14. Maparu A. K., Soni J. and Rai B. “Mechanochemical synthesis of visible light responsive doped titania Photocatalysts”, CHEMCON 2013, December 27-30, 2013, UICT, Mumbai, India,.

15. Purohit A., Dutta R. C. and Rai B. “A molecular dynamics simulation approach towards designing of drug formulations”, AIChE Annual Meeting, Nov. 3-8, 2013, San Francisco, USA (2013).

16. Moys M. H., Anubhav, Rai B., Dutta R. C., Ray P. R., Sinha M. P., Kumar A. and Pradip. “Measurement of bubble loading in coal flotation- a comparison of laboratory work with plant measurements”, Procemin, Oct. 16-18, 2013, Chile.

17. Rai B., Sathish P., Kapur P. C., Pradip, Stenack J. A., Unal A. “Utilization of spent pot lining (SPL) waste from aluminum industry in the production of eco-cements”, International Mineral Processing Congress (IMPC 2012), Sep. 24-28, 2012, New Delhi, India.

18. Tammishetti V., Joshi K., Rai B. and Pradip. “Selective dispersion – flocculation of alumina rich Indian iron ore slimes”, International Mineral Processing Congress (IMPC 2012), Sep. 24-28, 2012, New Delhi, India.

19. Jain V., Rai B., Waghmare U. V. and Pradip. “Molecular modeling based selection and design of selective reagents for beneficiation of alumina rich iron ore slimes”, International Mineral Processing Congress (IMPC 2012), Sep. 24-28, 2012, New Delhi, India.

20. Maparu A. K., Chiney A., Ganvir V. N., Rai B. and Pradip. “A process for the production of stable metal oxide nanoparticle suspensions by ultrafine grinding”, International Mineral Processing Congress (IMPC 2012), Sep. 24-28, 2012, New Delhi, India.

21. Buddhiraju V. S., Maheshwari S., Rai B., Moys M. H. and Runkana V. “Modeling and simulation of ultra-fine grinding of alumina in a planetary ball mill”, International Mineral Processing Congress (IMPC 2012), Sep. 24-28, 2012, New Delhi, India.

22. Chiney A., Ganvir V. N., Pradip and Rai B. “An engineering approach to produce stable nanoparticles dispersion for industrial applications”, Asian Particle Technology Symposium (APT 2012), July 2-5, 2012, Singapore.

23. Maparu A. K., Ganvir V. N. and Rai B. “Surface modification of titania nanoparticles using high energy milling and its effect on photocatalytic activity”, Asian Particle Technology Symposium (APT 2012), July 2-5, 2012, Singapore.

24. Moys M. H., Anubhav, Rai B., Ray P. R., Sinha M. P., Kumar A. and Pradip. “Update on the measurement of bubble loading”, Flotation Fundamentals: Physics and Chemistry, November 14-15, 2011, Cape Town, South Africa.

25. Anubhav, Pradip, Moys M. H. and Rai B. “Measurement of particle load on bubbles in copper ore flotation in a modified continuous flotation set-up in the laboratory”, XIIth International Seminar on Mineral Processing Technology-2011 (MPT-2011), Oct. 20-22, 2011, Udaipur, India.

26. Rai B. and Dutta R. C. “Molecular dynamics study of drug diffusion In hydrogels: effect of cross-linking”, AIChE Conference, Oct. 16-21, 2011, Minneapolis Convention Center, Minneapolis, USA.

27. Rai, B., Rao T. K., Kokil S. and Pradip. “Design and development of selective flotation collectors for beneficiation of ores containing fluorspar”, XIth International Seminar on Mineral Processing Technology (MPT-2010), Dec. 15-17, 2010, Jamshedpur, India.

28. Tanwar J., Rai B., Anubhav and Pradip. “A molecular dynamics simulation study for prediction of surface tension of sodium dodecyl sulfate – water systems” XIth International Seminar on Mineral Processing Technology (MPT-2010), Dec. 15-17, 2010, Jamshedpur, India.

29. Jain V., Rai B., Pradip and Waghmare U. V. “Effect of surface hydroxylation on the mineral- reagent Interactions: a first-principles study on iron ore minerals”, XIth International Seminar on Mineral Processing Technology (MPT-2010), Dec. 15-17, 2010, Jamshedpur, India.

30. Rai B., Rao T. K., Mielczarski J. A., Cases J. M. and Pradip. “Effect of pH and chain length on the flotation separation of fluorite from its synthetic mixtures with calcite and dolomite with imino-bis-methylene phosphonic acid”, XXV International Mineral Processing Congress (IMPC 2010, September 6-10, 2010, Brisbane, Australia.

31. Singh S. S., Pradip and Rai B. “Wetting characteristics of mineral surfaces: contact angle measurements through molecular dynamics simulations”, XXV International Mineral Processing Congress (IMPC 2010), September 6-10, 2010, Brisbane, Australia.

32. Pradip and Rai, B. “Selective flocculation of alumina rich Indian iron ore slimes”, Proceedings of IC BeneFiT-2007, (Eds) AK Mukherjee & D. Bhattacharjee, Tata McGraw-Hill Education Pvt. Ltd. New Delhi 2009, 123-151.

33. Jain V., Singh S. S., Waghmare U. V., Pradip and Rai B. “Selective flocculation of hematite from hematite-kaolinite mixtures using starch – a first principles study”, Fourth Asian Particle Technology Symposium (APT-2009), September 14-16, 2009, New Delhi, India.

34. Khandelwal R., Singh S. S. and Rai B., “Molecular dynamics (MD) simulations of poly vinylalcohol (PVA) hydrogels – effect of cross-linking density on diffusion properties”, Fourth Asian Particle Technology Symposium (APT-2009), September 14-16, 2009, New Delhi, India,.

35. Rai B. and Pradip. “A first principle based molecular modeling approach for the selection/design of flotation reagents in mineral processing”, International Seminar on Mineral Processing Technology-2009 (MPT-2009), October 28-30, 2009, IMMT, Bhubaneswar, Orissa, India.

36. Rai B., Krishnamurty S., Sathish P. and Pradip. “Salicylaldoxime derivatives as flotation collectors: quantum mechanics calculations (Density Functional Theory) for the design of selective reagents”, International Seminar on Mineral Processing Technology–2008 (MPT 2008), April 22-24, 2008, Trivandrum, India.

37. Sathish, P., Rai B. and Pradip. “Molecular dynamics (MD) simulations to study the wettability of self-assembled alkylthiolate monolayers (SAMs) adsorbed on Au(111) surface”, Proceedings of International Conference on Advanced Materials Design and Development (ICAMDD-2005), (Eds.) M. Chakraborty, David L. McDowell, Sudipto Ghosh, Farrokh Mistree, Debasis Bhattacharya, Elsevier Pub 2007, 107 – 112.

38. Pradip, Pradhan M., Rai B. and Kapur, P. C. “Scientific and technological challenges in the production of sintered nanostructured ceramics”, The 5th Japan-Korea International Symposium on Materials Science and Resources Recycling, December 20-22 2007, Kitakyushu, Japan organized by Prof. Junji Shibata, Kansai University, Osaka, Japan and Dr. Ji Whan Ahn, KIGAM, Korea.

39. Rai B., Sathish P., Tanwar J. and Pradip. “Wetting characteristics of oleate monolayers adsorbed at calcium mineral surfaces: a molecular dynamics study”, International Seminar on Mineral Processing Technology-2006 (MPT-2006), March 9-12 2006, Chennai, India.

40. Sathish P., Rai B., Tanwar J. and Pradip. “Surface and flotation characteristics of spodumene: a molecular modeling approach”, International Seminar on Mineral Processing Technology-2006 (MPT-2006), March 9-12 2006, Chennai, India.

41. Pradip, Rai B., and Sathish P. “A molecular modeling based rational design of dispersants. In Proceedings of Nanoparticles”, International Conference on Nano-Materials: Synthesis, Characterisation and Application (Nano-2004), Sri Bandyopadhyay, Bandopadhyay, N.R., Maiti, H.S., Sengupta, S.P. (Eds et al.). Tata McGraw Hill Publishing Co. Ltd, New Delhi, India. 4-6 November 2004, 198-208.

42. Rai B. and Pradip. “A molecular modeling study of oleate monolayers adsorbed at calcium mineral surfaces”, In Proceedings, XXII International Mineral Processing Congress (IMPC), L. Lorenzen, D.J. Bradshaw. (Eds.). South African Institute of Mining & Metallurgy (SAIMM). Cape Town, South Africa. September 2003, 1085–93.

43. Pradip and Rai B. “Molecular modeling and rational design of flotation reagents”, Proceedings of International Seminar on Mineral Processing Technology-2002 (MPT-2002), (Eds.) S. Subramanian, K.A. Natarajan, B.S. Rao and T.R. R. Rao, IIME Publication 2002, 126 -134.

44. Pradip, Rai B. and Rao T. K. “Design and development of novel reagents for the minerals industry”, Proceedings of Russian-Indian Symposium on Metallurgy of Nonferrous and Rare Metals, (Eds.) L.I. Leontiev, A.I. Kholkin and V.V. Belova, Russian Academy of Sciences, Moscow, 2002, 25-41.

45. Rao T. K., Rai B., Pradip. “Selective separation of calcite from its mixture with apatite using hydroxamate collectors”, International Seminar on Mineral Processing Technology-2001 (MPT-2001), (Eds.) NPH Padmanabhan, T. Sreenivas and K. Srinivas (Eds.), Allied Publishers Ltd., New Delhi, 226 – 230.

46. Pradip, Rao T. K. and Rai B. “A molecular modeling approach to design of tailor-made surfactants for applications in particulate processing operations”, First Asian Particle Technology Symposium (APT-2000), December 13-15, 200, Bangkok, Thailand.

47. Pradip, Rao T. K. and Rai B. “A molecular modeling approach to reagents design”, National Conference on Computational Materials Science (NCCMS-2000), July 27-29, 2000, Bhabha Atomic Research Center, Mumbai, India.

Conference Presentations

1. Pardhikar S. , Kumar D., Tammishetti V., Rai B., Dasar S. B. and Banerjee S. “Evaluation of commercial reagent as selective flocculant for beneficiation of iron ore slimes”, NMD-ATM2017, Nov. 13-16, 2017, Goa, India.

2. Gupta R., Gajula K., Sridhar D. B. and Rai B. “In-silico skin: Model development, validation and predictions”. MARITNI Workshop, Aug 21-25, 2017, University of Groningen, Netherlands.

3. Gajula K., Gupta R., Sridhar D. B. and Rai B. “A Computational Study on the Transport of Actives through Skin Layers”. AIChE Annual Meeting, October 29 - November 3, 2017, Minneapolis, USA.

4. Gajula K., Gupta R., Sridhar D. B. and Rai B. “Multiscale Modeling of Drug Transport through Human Skin Stratum Corneum”. AIChE Annual Meeting, October 29 - November 3, 2017, Minneapolis, USA.

5. Badhe Y., Gupta R., and Rai B. “Molecular Dynamics Simulation of Skin Ceramides : Effect of Ceramide types on Bilayer Structure and Transport Properties”, Compflu 2017, December 19-21, 2017, IIT Madras, India.

6. Badhe Y., Gupta R., Gajula K., Sridhar D. B., and Rai B. “Multiscale Modeling of Drug Transport through Human Skin Stratum Corneum”, Compflu 2017, December 19-21, 2017, IIT Madras, India.

7. Soni A., Tammishetti V., Daware S., Rai B. “Beneficiation of iron-ore slimes by Selective flocculation and Water Recovery from Process Tails”, 70th Annual IIChE Chemcon conference, 26-30 December 2017, Haldia Institute of Technology, Haldia, West Bengal, India.

8. Goel A., Gajula K., Gupta R., and Rai B. “QSAR Modeling for Prediction of Sweetness of Compounds”. 70th Annual IIChE Chemcon conference, 26-30 December 2017, Haldia Institute of Technology, Haldia, West Bengal, India.

9. Bharath R., Mynam M., Rai B. “Molecular modelling of electrolytes for lithium-ion batteries”, 70th Annual IIChE Chemcon conference, 26-30 December 2017, Haldia Institute of Technology, Haldia, West Bengal, India.

10. Kumar D., Jain V., and Rai B. “Unravelling the Corrosion Inhibition Mechanism of Carboxymethyl Cellulose on Iron Surface Using DFT”, CORCON 2017, December 2017, Mumbai India.

11. Maparu A. K., Rai, B., Sharma A. and Sivakumar S. “PDMS Nanoparticles for drug delivery applications”, Bangalore India Nano 2017, November 2017, Bengaluru, India.

12. Maparu A. K., Rai, B., Sharma A. and Sivakumar S. “Cytotoxicity and cellular uptake study of PDMS nanoparticles”, Symposium on Chemical Biology and Drug Discovery, November 2017, Bose Institute, Kolkata, India.

13. Gupta R., Sridhar D. B., Gajula K. and Rai B. “In-Silico Skin Model: Development, Validation and Simulations”. Barrier Function of Mammalian Skin Gordon Research Symposium (GRS), August 12-18, 2017, Waterville Valley Resort, NH, USA.

14. Gupta R., Sridhar D. B., Gajula K. and Rai B. "An Integrated Platform for in-silico Design and Development of Transdermal Drug Delivery Systems", BIT’s 7th Annual Symposium of Drug Delivery System-2017 (SDDS-2017), July 12-14, 2017, Prague, Czech Republic.

15. Kumar D., Jain V. and Rai B. “Design and development of Reagents for the Beneficiation of High Alumina Containing Indian Iron Ore Slimes: A Density Functional Theory Approach”, International Seminar on Mineral Processing Technology (MPT – 2017), Feb 1-3, 2017, Chennai, India.

16. Tammishetti V., Kumar D., Rai B., Pradip, Shukla V., Patra A. S., Chakraborty D. P. and Kumar A. “Selective Flocculation of Iron Ore Slimes – Successful Results of Pilot Plant Trials at Tata Steel, Noamundi”, International Seminar on Mineral Processing Technology (MPT – 2017), Feb 1-3, 2017, Chennai, India.

17. Tammishetti V., Pareek A., Runkana V. and Rai B. “Numerical Simulation Studies on Iron Ore slimes Beneficiation Process”, CEHMCON-2016, 27-30 December 2016, Chennai, India.

18. Kumar D., Jain V. and Rai B. “Carboxymethyl Cellulose as a Green Corrosion Inhibitor for Steels- A Density Functional Theory Study”, NMD-ATM 2016, 11 -14 November, 2016, IIT Kanpur, Kanpur, India.

19. Agrawal A, Jain V. and Rai B. “Search for Novel Green Corrosion Inhibitors for Copper- A Density Functional Theory Study”, NMD-ATM 2016, 11 -14 November, 2016, IIT Kanpur, Kanpur, India.

20. Gupta R., Sridhar D. B, Gajula K. and Rai B. “Multiscale Modelling of Skin for in-silico Testing of Pharmaceuticals and Cosmetics”, Skin Forum 2016, June 20-21, 2016, London, UK.

21. Maparu A. K., Singh R. and Rai B. “Nanoparticles for Improving Efficiency of Industrial Coolants”, Asian Particle Technology Symposium (APT2015), Sep. 8-10, 2015, Seoul, Korea.

22. Pradip and Rai B. “Production of Stable Nano-titania and Nano-alumina Suspensions by Ultra-Fine Grinding in a Planetary Mill”, Asian Particle Technology Symposium (APT2015), Sep. 8-10, 2015, Seoul, Korea.

23. Dutta R. C., Sridhar D. B. and Rai B. “Molecular Dynamics Simulations of Diffusion of Drugs and Biomolecules through Polymer Hydrogels”, First national seminar on Surfactants and Colloids, October 2015, UICT, Mumbai, India.

24. Venugopal T., Dharmendr K., Pradip and Rai B. “Beneficiation of Alumina Rich Iron Ore Slimes by Selective Dispersion-Flocculation”, First national seminar on Surfactants and Colloids, October 2015, UICT, Mumbai, India.

25. Jain V., Rai B., Waghmare U. V. and Pradip. “Molecular Modelling based screening of selective reagents for beneficiation of alumina-rich iron ore slimes”, First national seminar on Surfactants and Colloids, October 2015, UICT, Mumbai, India.

26. Gupta R. and Rai B. “Molecular Dynamics Simulation of Skin lipids”, First national seminar on Surfactants and Colloids, October 2015, UICT, Mumbai, India.

27. Gupta R. and Rai B. “Molecular Dynamics Simulation of Skin lipids: Effect of Chain Length of Ceramide over Bilayer Properties”, CHEMCON 2015, December 2015, IIT Gandhinagar, Gujrat, India.

28. Dharmendr K., Venugopal T., Pradip and Rai B. “Beneficiation of High Alumina Containing Indian Iron Ore Slimes Using Carboxymethyl Cellulose”, International Seminar on Mineral Processing Technology (MPT 2016), Jan 5-7, 2016, Pune, India.

29. Jain V., Khullar P. and Rai B. “Guar gum and starch s green corrosion inhibitors for steels - A density functional theory study”, 17th Asian Pacific Corrosion Conference (APCCC17), January 27 - 30, 2016, IIT Bombay, Mumbai, India.

30. Maparu A. K. and Rai B. “Surface modified nano-titania containing nanofluids for photocatalytic applications”, 7th World Congress on Particle Technology (WCPT-7), Beijing, May 19-22, 2014, Beijing, China.

31. Aole D., Maparu A. K., Singh A. K. and Rai B. “Study of mechanical property improvement in steel components by quenching in water-based nanofluids”, NMD-ATM 2013, Nov. 12-15, 2013, IIT BHU, Varanasi, India.

32. Jain V., Pradip and Rai B. “Density functional theory study towards design of selective flocculants for goethite-silica separation in iron ore slimes”, NMD-ATM 2013, Nov. 12-15, 2013, IIT BHU, Varanasi, India.

33. Dutta R. C. and Rai B. “A molecular modeling approach towards engineering of polymer nanogels for controlled drug delivery”, TechConnect World Conference and Expo 2013, May 12-16, 2013, Maryland, USA.

34. Maparu A. K. and Rai B. “Room temperature synthesis of doped titania nanoparticles using ultrafine grinding”, TechConnect World Conference and Expo 2013, May 12-16, 2013, Maryland, USA.

35. Jain V., Rai B., Waghmare U. V., Tammishetti V. and Pradip. “Processing of alumina rich iron ore slimes: is the selective dispersion – flocculation – flotation the solution we are looking for the challenging problem facing the Indian iron and steel industry?”, NMD-ATM 2012, Nov. 16-19, 2012, Jamshedpur.

36. Chiney A., Ganvir V. N., Pradip and Rai B. “Stable nanofluids having enhanced heat transfer efficiency", CHEMCON-2011 - the 64th Annual Session of the Indian Institute of Chemical Engineers, 27th-29th December, 2011, Bangalore, India.

37. Dutta R. C. and Rai B. “Effect of cross-linking on diffusion of drug molecules in PVA hydrogels: a molecular dynamics study”, CHEMCON 2011 - the 64th Annual Session of the Indian Institute of Chemical Engineers, 27th-29th December, 2011, Bangalore, India.

38. Purohit A., Dutta R. C. and Rai B. “Relative solubility and diffusivity of anti-cancer drug (Taxol) in various solvent combinations: a molecular dynamics study”, CHEMCON 2011 - the 64th Annual Session of the Indian Institute of Chemical Engineers, 27th-29th December, 2011, Bangalore, India.

39. Chiney A., Ganvir V. N., Pradip and Rai B. “Nanocoolants: novel internal combustion engine coolant", 4th Bangalore Nano Conference, 8-9 December, 2011, Bangalore, India.

40. Jain V., Gupta P., Pradip, Padmanabhan K. A. and Rai B. “Density functional theory based computations of stacking fault energy In high manganese twinning induced plasticity (TWIP) steels”, 13-16 November, 2011, NMD ATM - 2011, Hyderabad, India.

41. Rai B. and Pradip. “Production of stable nano-titania suspensions by ultra-fine grinding”, International Conference and Exhibition on Powder Metallurgy (PM-11), Feb. 3-5, 2010, Pune, India.

42. Rai B. and Pradip. “Molecular Dynamics Simulations of self-assembly of surfactants at Interfaces”, Multiscale-2010 Conference, June 10-12, 2010, Beijing, China.

43. Jeyachandran Y. L., Rai B., Dong J., Mielczarski E. and Mielczarski J. A. “Blocking efficacy of bovine serum albumin pre-adsorbed surfaces to concanavalin A adsorption”, European Materials Research Society (E-MRS) Conference, May 26 - 30, 2008, Congress Center, Strasbourg, France.

44. Mielczarski J. A., Dong J., Mielczarski E. and Rai B. “Adsorption of biomolecules on hydrophobic surface at nano level scale”, ARCUS 3rd France-Russia Seminar, 7 - 9 November, 2007, Metz, France.

45. Pradip, Rai B., Sathish P. and Krishnamurty S. “Rational design of dispersants for colloidal processing of ceramics suspensions by molecular modeling”, International Workshop in Emerging Trends and Recent Developments in Ceramics and Ceramic Matrix Composites, 4 April, 2004, Coorg, India.

46. Pradip and Rai B. “Molecular modeling and surfactant design for industrial applications”, Indo-French Workshop on Advances in the Understanding of Adsorption Phenomena at Solid/Solution Interfaces, February 11-15, 2001, Pune, India.

47. Pradip and Rai B. “Molecular modeling of mineral-reagent interactions”, International Theoretical Chemists Meeting (TC-2K), December 22-24, 2000, Indian Institute of Technology, Kanpur, India.

48. Pradip and Rai B. “Molecular modeling and surfactant design for advanced applications”, 13th International symposium on Surfactants in Solutions (SIS-2000), June 11-16, 2000, University of Florida, Gainesville, Florida, USA.

49. Rai B., Gnaneshwara G. K., Borate H. B. and Deshpande V. H. “Synthetic approaches towards saintopin”, International Conference on Organic Synthesis (ICOS-10), December 11-16, 1994, Bangalore, India.

50. Deshpande V. H., Khan R. A., Rai B. and Ayyangar N. R., “Synthetic approaches towards cervinomyci A1”, 17th IUPAC International Symposium on the Chemistry of Natural Products, February 4-9, 1990, New Delhi, India.

Invited Lectures/Panel Member

1. Beena Rai, “Materials Discovery, Design & Deployment in Digital Era: A TCS Perspective”. IIT Roorkee, April 5, 2018.

2. Beena Rai et al. “Beneficiation of Alumina Rich Indian Iron Ore Slimes: Exploring the Selective Dispersion-Flocculation Route”. NMD-ATM 2017, Nov. 13-16, 2017, BITS, Goa, India.

3. Beena Rai, "in-silico skin modeling at TCS”, May 15, 2017, University of California Santa Barbara, USA 4. Beena Rai, Molecular Modelling research @ TCS, Research Scholar Symposium, Feb. 18, 2017. IIT

Bombay, 5. Beena Rai, In-Silico Skin Model: A Tool for Virtual Testing of Formulations, HiPC 2016, The 23rd IEEE

International conference on High Performance Computing, Data and Analytics, Dec. 19-22, 2016, Hyderabad.

6. Beena Rai, Multi-Scale Modelling in Materials Science and Engineering, NMD-ATM 2016, IIT Kanpur. 7. Beena Rai, Molecular Simulations: Small Manipulations for Larger Gains, TCS Eminence, March 11,

2016, Pune India. 8. Beena Rai, Molecular Modeling of the Self-Assembly of Surfactants at Interfaces and its Applications in

the Design and Development of Reagents for Mineral Processing Applications, MRSI Annual Meeting, Feb.18-21, 2016, Jorhat, India.

9. Beena Rai, Molecular Simulations Center for Particulate and Surfactant Systems (CPaSS) Spring 2016 Industrial Advisory Meeting, Feb. 9-11, 2016, Florida, USA.

10. Beena Rai, Molecular Simulations Based Design & Development of Reagents for Mineral, Metals and Materials Processing, Anveshan 2016, IIT BHU, Jan 24-25, 2016, Varanasi, India.

11. Beena Rai, Molecular Modeling of the Self-Assembly of Surfactants at Interfaces and its Application in Mineral Processing, MPT2016, Jan 5-7, 2016, Pune India.

12. Rakesh Gupta, D. Sridhar and Beena Rai, Molecular Dynamics Simulation of Skin Lipids, National Network for Mathematical and Computational Biology (NNMCB) Meeting, Dec. 27-30, 2015, Pune, India.

13. Beena Rai, Molecular Modeling of the Self-Assembly of Surfactants at Interfaces and its Industrial Applications, First national seminar on Surfactants and Colloids, held at ICT Mumbai, October 2015.

14. Rakesh Gupta, D. Sridhar and Beena Rai, Nano-scale Manipulation of Skin Lipids: Development of an in-silico Screening Tool for Drug/Cosmetic Formulations, Global green nanotechnology Conclave (GiGaNTiC 2015), 6-7 August, 2015, Ahmedabad, India.

15. Invited speaker at Women’s Day Celebration, IIT Mandi, March 8, 2016. 16. Panel Member at ChemCareers Pune, Annual careers event of The Royal Society of Chemistry UK for

students in India, Nawrosjee Wadia College, 27th August 2015, Pune. 17. Panel member at SWEet Milan 2015 - One day professional symposium for women engineers organized

by Society for Women Engineers (SWE), August 21, 2016, COEP, Pune, India 18. Rai, B., “Molecular modeling based design and selection of suitable reagents for the processing of

alumina-rich Indian iron ore slimes”, Lulea University of Technology, Sweden, June 12, 2014. 19. Rai, B. and Pradip, “Eco-cements from industrial wastes”, Workshop on Beneficiation of Bauxite and

Waste Recycling in Aluminum Industry, IIT Bombay, October 28-30, 2013, Mumbai, India 20. Rai, B., Sathish, P., Kapur, P. C., Pradip, Stenack, Judy A and Unal Ali, “A process for conversion of

Spent Pot Lining (SPL) into Eco-Cements”, International symposium on Bauxite, alumina and aluminium, December 3-5, 2012, Nagpur India

21. Rai, B., “Application of DFT Simulations for Solving Industrial Problems - case studies from Mineral Processing”, 2nd SERC SCHOOL: Molecular Simulations Engineering Sciences, 27-29 November 2012, Department of Chem. Eng., Indian Institute of Technology, Kanpur, India

22. Rai, B., “Engine Soot: Decoding Molecular Level Information and its Influence on the Engine Oil Viscosity”, FPT SOOT SYMPOSIUM – 8 Oct, 2012, BP-Castrol Technology Centre, Pangbourne, UK.

23. Rai, B., “Modeling Surfactants at the Interfaces: Applications in the Design/Development of Industrial Performance Chemicals”, Accelrys Materials Innovation & Technology Forum, Oct. 4, 2012, Bangalore.

24. Rai, B., “Tailor-made Particle Dispersions: Application of Molecular Modeling Tools in Selection of Appropriate Dispersant – Solvent Combinations”, 5th Asian Particle Technology Symposium (APT2012), July 2-5, 2012, National University of Singapore, Singapore.

25. Rai, B., “Molecular dynamics simulations: use of Material Studio”, workshop on “Molecular Modeling and Simulation”, January 28 to February 1, 2012, ICT Mumbai, India.

26. Rai, B., “Selective dispersion flocculation of Indian iron ore slimes”, IIME workshop on “Processing of Iron Ore Fines and Slimes”, Jan. 23-25, 2012, TRDDC, Pune, India.

27. Rai, B., Design of highly selective Biosensors, IITB-Monash Annual Symposium on Nanotechnology, Feb. 18-19, 2011, IITB, India.

28. Rai, B., Molecular Modeling: Formulations & Biosensing, Workshop on “Nanobiotechnology: Challenges and Opportunities in Drug Delivery, Tissue Engineering and Medical Devices” March 25, 2010, TRDDC, Pune, India.

29. Rai, B., “Reagents in Mineral Processing: Molecular Modeling based Design, Synthesis & Testing”, Mineral Processing Workshop, Jan. 6-8, 2010, TRDDC-TCS, Pune, India.

30. Rai, B. and Pradip, “A First Principle Based Molecular Modeling Approach for the Selection/Design of Flotation Reagents in Mineral Processing”, International Seminar on Mineral Processing Technology (MPT-2009), October 28-30, IMMT, Bhubaneswar, Orissa, India.

31. Rai, B., “Surfactants at Interfaces: A Molecular Modeling Approach to Engineered Molecules for Industrial Applications”, Chem. Eng. Department, Sep. 5, 2008, IIT Kanpur, India.

32. Rai, B., “Rational Design of Performance Chemicals for Industrial Applications: A Molecular Modeling Approach”, Computations at Molecular Length Scales, 19-20, January, 2008, Tata Steel R&D, Jamshedpur, India.

Research Reports

“Scientific design of flotation separation reagents based on molecular recognition at mineral surfaces”, Indo-French Collaborative Project (Project No. 1315-1) between Tata Research Development & Design Centre, Pune, India and Laboratoire Environnement et Mineralurgie, Nanacy, France, sponsored by Indo-French Centre for the Promotion of Advanced Research (IFCPAR), New Delhi, India. The final report was submitted to IFCPAR in March (1999).

Collaborative Research

• Prof. Samer Mitragotri, Harvard University, Development of in-silico skin modeling platform for virtual

desing and testing of drug formualtions.

• Prof. R. K. Dutta and co-workers, IIT Roorkee, A joint proposal has been submitted on April 17, 2018

under SERB-IMPRINT II Program on the Large-area Efficient Air Processed Stable Perovskite Solar Cells

for Commercialization.

• Dr. STEPHANE PELLET-ROSTAING, Institut de Chimie Séparative de Marcoule (ICSM), France:

Ongoing collaboration on the processing and recycling of rare earths

• Prof. B. M. Moudgil, University of Florida Gainesville, US: Ongoing collaboration on the development of

effective corrosion inhibitors for oil and gas industry

• Prof. Ashutosh Sharma, DST New Delhi and Dr. Sviakumar, IIT Kanpur: Ongoing collaboration on the

development of drug delivery systems for controlled relaease of cancer drugs

• Prof. Jayadeva, IIT Delhi: Ongoing collaboration on the development of a tool for estimation of

minerlas in ore bodies.

• Prof. K. G. Ayappa, II Sc. Bangalore: Ongoing collaboration on the modeling of human skin.

• Prof. Rajeev Prakash, IIT BHU: Ongoing collaboration on the deign and development of green corrosion

inhibitor.

• Prof. Jerzy Mielczarski, Laboratoire Environnement et Mineralurgie (LEM), Nancy, France. Worked on

European Union Integrated Project – AMBIO (NMP4 – CT – 2005 – 011827 – 2) and TASNANO (NMP4 –

CT – 2005 – 516865). The work involved study of proteins at interfaces by experimental and theoretical

techniques. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy was used

for studying conformations of adsorbed proteins on polymer surfaces. Molecular modeling was used as

a complimentary tool to gain further insight into the conformations of adsorbed proteins. The results

were utilized further in the design of biosensors and antifouling marine paint (Feb. – Aug. 2007).

• Prof. U. V. Waghmare, JNCASR Bangalore: Application of density functional theory (DFT) simulations

for the modeling of mineral – reagent interactions. DFT simulations were employed to model different

iron and aluminum mineral and their interaction with various reagents. The simulated results were

validated with experimental data, (2008 – 2009).

• Prof. K. G. Ayappa, IISc. Bangalore: Molecular dynamics simulation of alkylthiol self-assembled

monolayers (SAMs) on gold surface. MD techniques were developed to model SAMs. Effects of various

processing conditions were studied on the stability and functionality of the adsorbed SAM. The

collaboration resulted in couple of publications in high impact journal, (2001-2002).

• Co-investigator of Indo-French collaborative project on "Scientific Design of Flotation Separation

Reagents based on Molecular Recognition” (Project No. 1315-1) jointly implemented by Tata Research

Development & Design Centre (TRDDC), Pune in India and Laboratoire Environnement et Mineralurgie

(LEM), Nancy in France. The three years research program involved a systematic basic study of the

mineral-reagent interactions in the flotation separation of the four sparingly soluble calcium minerals

namely fluorite, calcite, fluorapatite and dolomite using three different kinds of anionic collectors

namely, carboxylic, hydroxamic and phosphonic acids with a specific aim of establishing whether there

exists any crystal structure specificity in this mineral separation system, and if so, to identify the

underlying molecular recognition mechanisms. Molecular Modeling computations on the specific

mineral-reagent interactions were successfully utilized to quantify the relative affinity of particular

reagent to different minerals. The correlation between the order of flotation response of minerals to a

reagent predicted on the basis of purely theoretical calculations and what was actually observed during

experiments was found to be remarkably good. For the first time we showed the application of

molecular modeling computations for predicting the relative efficiency of flotation reagents for a

specific mineral separation system. The project received A ratings form IFCPAR, (1996-1999).

Students Guided

1. Abhimanyu Soni, M. Tech. IIT BHU, Beneficiation of Iron Ore Slimes. (2017). 2. Nishi Kashyap, M. Tech, IIT Delhi, Molecular Dynamics Simulation: Delivery of Proteins through Skin

using Gold Nanoparticle as a Carrier. (2016). 3. Sudarshan Vijay, B. Tech. BITS Pilani, Numerical modelling of nanofluids. (2016). 4. Auhin Maparu, IIT Kanpur, Ph. D. Guide along with Prof. Ashutosh Sharma and Prof. Siva Kumar IIT

Kanpur. 5. Prerna Khullar, M. Tech, DFT simulations for corrosion Inhibitors, IIT BHU (2015) 6. Mr. Tommy Karlkvist, Licentiate Thesis (Met. & Mineral Engg.), Thesis Examiner, Lulea University of

Technology, Sweden (2014). 7. Ms. Kavya Arya, B. Tech. IITB (Met. & Mat. Engg.), Design of Experiments (DOE) studies to optimize the

selective dispersion-flocculation process for beneficiation of alumina rich iron ore slimes (2014). 8. Mr. Shashank Mishra, IITBHU, M. Tech. (Met. Engg.), Study of the effect of shear rate and ion

concentration on viscosity of aqueous polymer and calculation of polymer diffusivity through molecular dynamic (MD) simulations (2014).

9. Mr. Rajdeep Singh, B. Tech. IITB (Mech. Engg.), Thermal Performance Evaluation of Nanocoolant in Heat Exchanger (2014).

10. Ms. Jyotsna S., B. Tech. IITB (Chem. Engg.), Doped titania for photocatalytic activity (2013). 11. Ms. Apporva Purohit, B. Tech. IITB (Chem. Engg.), Relative solubility and diffusivity of anti-cancer drug

(Taxol) in various solvent combinations: a molecular dynamics study (2011). 12. Mr. Harsh Bansal, M. Tech. IITB (Chem. Engg.), Theoretical and experimental studies on heat transfer

properties of alumina nanofluids (2011). 13. Mr. Prasoon Gupta, M. Sc. IITB (Engg. Phys.), Density functional theory calculation of stacking fault

energies in twinning induced plasticity steels (2011). 14. Mr. Dhruva Shah, M. Tech. IITB (Chem. Engg.), Molecular dynamics simulation of cross-Linked polymer

networks (2010). 15. Mr. Naeem Khan, B. Tech. IITB (Chem. Engg.), Characterization of dewatering properties of

suspensions (2010). 16. Mr. Rahul Khandelwal, B. Tech., IITK (Chem. Engg.), Molecular dynamics simulations of poly-vinyl

alcohol hydrogels – effect of cross-linking density on diffusion properties (2009). 17. Mr. Vinod Shinde, M. Tech. IITM (Chem. Engg.), Production of calcium carbonate nanoparticles by

sono-fragmentation and high energy milling (2009).

18. Ms. Suparna Mandal, B. Tech., IITB (Chem. Engg.), Production of titania nanoparticles by ultrafine grinding (2008).

19. Mr. Manas Nigam, B. Tech., IITB (Chem. Engg.), Pelletization of hydrated alumina using aluminum nitrate (Al(NO3)3) binder (2008).

20. Mr. Sachin Kumar, B. Tech., IITB (Chem. Engg.), Dispersion of carbon nanotubes and their heat transfer behavior (2008).

21. Ms. Vartika Bansal, B. Tech., IITB (Chem. Engg.), Study of adsorption of reagents on hematite and gibbsite minerals (2006).

Conferences/Workshops/Courses Organized

• Core Organizing Committee member NMD-ATM 2017 to be held from Nov. 14-18, 2017 at BITS Goa.

• Convener Indo-French Seminar on Rare-earth processing and recycling, July 2016, Pune, India.

• Convener – International Conference on Mineral Porcessing Technology (MPT2016), Jan 5-7, 2016, TCS

SP Campus, Pune India.

• Faculty – 5 days Course on the Colloids and Interfacial Sciences, Oct. 20-25, 2015, Tata Steel,

Jamshedpur, India.

• Convener – Dr B R Nijhawan Symposium, NMd-ATM 2014, Nov. 14-18, 2014, COEP, Pune, India.

• Organizer – Science Academies Lecture Workshop on “Recent Advances in Corrosion Engineering”,

Jan. 6 - 8, 2014, College of Engineering, Pune, India.

• Co-convener, IIME Workshop on “Beneficiation of bauxite and waste recycling in aluminum industry, IIT

Bombay, October 28-30, 2013, Mumbai, India.

• Convener, IIME workshop on “Processing of iron ore fines and slimes”, Jan. 23-25, 2012, TRDDC, Pune,

India.

• Conference Secretariat – International Mineral Processing Congress (IMPC2012), Sep. 24-28, 2012, New

Delhi, India.

• Convener – Theme symposium on “Molecular Modeling applications in particle technology”, to be held

during 4th Asian Particle Technology Symposium (APT2009), Sep. 14-16, New Delhi, India

• Conference Secretariat, 4th Asian Particle Technology Symposium (APT2009), Sep. 14-16, New Delhi,

India

• Convener – Process Engineering Symposium, 17 & 20, Dec. 2007, TRDDC, Pune, India

• Organizer – Workshop on Molecular Modeling, Dec. 3-4, 2009, TRDDC, Pune, India

• Organizer – Mineral Processing Workshop, Jan. 6-8, 2010, TRDDC-TCS, Pune, India

• Organizer – Indo-French Workshop on Advances in the Understanding of Adsorption Phenomena at

Solid/Solution Interfaces, February 11-15, 2001, Pune, India

• Invited Faculty, Continued Education Program on Emerging trends in Modeling and Evaluation of

Composite Materials, 13-17 October, 2008, DMRDE, Kanpur

• Experts' Committee member for discussing the proposed curriculum for M. Tech. Program in Modeling

and Simulation, CMS, Pune, 12 Jan, 2008

Membership of Professional Societies

• Honorary Secretary, D Dara P. Antia Memorial Lecture Committee, instituted by IIM India.

• Member Executive Council, Indian Institute of Mineral Engineers (IIME), India

• Secretary, Indian Institute of Mineral Engineers – Mumbai – Pune Chapter (IIME-MPC), India

• Member, American Institute of Chemical Engineer (AIChE)

• Life member, Indian Institute of Metals (IIM), India

• Life member, Materials Research Society of India (MRSI), India

• Life member, Indian Society for Surface Science and Technology, (ISSST), India

• Reviewer for many reputed journals – Langmuir, J. of Colloids & Interfacial Sc., International J. of

Mineral Processing, Colloids & Surfaces, Mineral Engineering, J. of Nanoparticles Research, Industrial

and Engineering Chemistry Research etc.

Innovations and Skill Development

• I have developed a novel paradigm of selection, design and development of performance chemicals

based on first principles molecular modeling computations. More specifically, my team has developed

novel reagent combinations for (a) processing of alumina rich iron ore slimes and (b) apatite/dolomite

flotation separation. Beneficiation of alumina rich iron ore slimes is key challenge faced by Indian iron

and steel industry. A viable solution of this problem is a must for long term sustainability of our

industry. Beena and team have identified starch and guar gum based reagents for the separation of

alumina impurities from iron ore slimes. The work is in progress to set up a technology demonstration

plant in collaboration with SAIL, Tata Steel and JSW.

• My team also developed novel coatings based on titania nanoparticles for two important applications,

namely for (a) enhanced protection against chemical warfare agents. The solution is currently being

implemented in the design of protective shelters by Indian Defense and (b) photocatalytic degradation

of pollutants present in potable water/industrial effluents.

• We have also developed protocols for design of tailor-made dispersants for the conversion of

commercial coolants into nano-coolants. Nano-coolants thus prepared have been demonstrated to

possess long term stability and 20% higher heat transfer efficiency than conventional coolants. Our

team is working with industrial partners like Tata Motors for its commercialization in cooling of

automobile engines.

•

• We aslo developed novel fluoride alinite cement from spent pot lining (SPL), a hazardous waste by-

product of alumina smelters.

•

All the above-mentioned innovative processes and products invented my team will make a significant industrial and societal impact in the near future. I have trained several young engineers and researchers during the development of these processes and products.

Conferences/Workshops/Courses Organized

• Core Organizing Committee member NMD-ATM 2017 to be held from Nov. 14-18, 2017 at BITS Goa.

• Convener Indo-French Seminar on Rare-earth processing and recycling, July 2016, Pune, India.

• Convener – International Conference on Mineral Porcessing Technology (MPT2016), Jan 5-7, 2016, TCS

SP Campus, Pune India.

• Faculty – 5 days Course on the Colloids and Interfacial Sciences, Oct. 20-25, 2015, Tata Steel,

Jamshedpur, India.

• Convener – Dr B R Nijhawan Symposium, NMd-ATM 2014, Nov. 14-18, 2014, COEP, Pune, India.

• Organizer – Science Academies Lecture Workshop on “Recent Advances in Corrosion Engineering”,

Jan. 6 - 8, 2014, College of Engineering, Pune, India.

• Co-convener, IIME Workshop on “Beneficiation of bauxite and waste recycling in aluminum industry, IIT

Bombay, October 28-30, 2013, Mumbai, India.

• Convener, IIME workshop on “Processing of iron ore fines and slimes”, Jan. 23-25, 2012, TRDDC, Pune,

India.

• Conference Secretariat – International Mineral Processing Congress (IMPC2012), Sep. 24-28, 2012, New

Delhi, India.

• Convener – Theme symposium on “Molecular Modeling applications in particle technology”, to be held

during 4th Asian Particle Technology Symposium (APT2009), Sep. 14-16, New Delhi, India

• Conference Secretariat, 4th Asian Particle Technology Symposium (APT2009), Sep. 14-16, New Delhi,

India

• Convener – Process Engineering Symposium, 17 & 20, Dec. 2007, TRDDC, Pune, India

• Organizer – Workshop on Molecular Modeling, Dec. 3-4, 2009, TRDDC, Pune, India

• Organizer – Mineral Processing Workshop, Jan. 6-8, 2010, TRDDC-TCS, Pune, India

• Organizer – Indo-French Workshop on Advances in the Understanding of Adsorption Phenomena at

Solid/Solution Interfaces, February 11-15, 2001, Pune, India

• Invited Faculty, Continued Education Program on Emerging trends in Modeling and Evaluation of

Composite Materials, 13-17 October, 2008, DMRDE, Kanpur

• Experts' Committee member for discussing the proposed curriculum for M. Tech. Program in Modeling

and Simulation, CMS, Pune, 12 Jan, 2008

Awards and Honors

• Top 25 cited paper in the month of March 2018 certified by Springer-Nature for the paper published in

scientific reports.

• Springer Award for Best Paper presented in NMD-ATM 2017 at Goa, India.

• Distinguished Scientist, Tata Consultancy Services (TCS), Mumbai (2017).

• Distinguished Alumni, National Chemical Laboratory, PUNE (2017).

• Exemplary Contributions – Tata Consultancy Services (TCS), Mumbai (2017).

• IIME Mineral/Coal beneficiation Award R&D/Academic (2017).

• Vasvik Research Award for Women Scientist, in Materials and Metallurgical Sciences and Technology

(2014).

• Materials Research Society of India (MRSI) Medal Award (2014).

• SAIL Gold Medal for Best Paper published in Transactions of Indian Institute of Metals published by

Springer (2014).

• Exemplary Performance Award - Tata Consultancy Services (TCS), (2013).

• Praj Maha Intrapreneur Award, (2013).

• Best WILL Mentee Award, WILL- Women in Leadership Forum, India (2013).

• Top Cited Article - Jeyachandran Y. L., Mielczarski, J. A. Mielczarski E. and Rai B., “Efficiency of blocking

of nonspecific interaction of different proteins by BSA adsorbed on hydrophobic and hydrophilic

surfaces”, Journal of Colloid and Interface Science”, 341 (2010) 136–142. (2010 – 2011).

• The Chevening Rolls-Royce Science, Innovation & Policy Leadership Scholarship (CRISP 2012), Said

Business School, University of Oxford, UK (April – June 2012).

• KHARE AWARD for the BEST PAPER presented in International Conference on Mineral Processing

Technology (MPT) organized by Indian Institute of Mineral Engineers (IIME), Trivandrum, India, (2008).

• Tata Consultancy Services - Star of the Month Award (2007).

• National Chemical Laboratory - US Patent Medal (1997).

• Ranked first in B. Sc. And M. Sc, University of Gorakhpur, UP. (1983 & 1985)

• National Merit Scholarship (1979 – 1985)