susan b. sinnott publications...1 susan b. sinnott department of materials science and engineering...

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SUSAN B. SINNOTT

Department of Materials Science and Engineering

The Pennsylvania State University, University Park, PA 16802

Telephone: (814) 863-3117

Email: [email protected]

PUBLICATIONS

SUMMARY (as of September 20, 2017)

ISI Web of Science total publications = 257, total citations = 8,174, h-index = 41

Google Scholar total citations = 11,735, h-index = 49, i10-index = 160

Researcher ID E-1947-2016, ORCID ID: orcid.org/0000-0002-3598-0403

Bold indicates members of the Sinnott research group

* Indicates corresponding author

INVITED REVIEW ARTICLES

1. “Charge Optimized Many Body (COMB) Potentials for Simulation of Nuclear Fuel”, S.R.

Phillpot*, A.C. Antony, L. Shi, M.L. Fullarton, T. Liang, S.B. Sinnott, Y. Zhang and S.

Bulent Biner, Computational Materials Science (in preparation).

2. “Synthesis, Characterization and Computation of Catalysts at the Center for Atomic-level

Catalyst Design”, J.J. Spivey*, K.S. Krishna, C.S.S.R. Kumar, K.M. Dooley, J.C. Flake, L.

Haber, Y. Xu, M.J. Janik, S.B. Sinnott, Y.-T. Cheng, T. Liang, D.S. Sholl, T. Manz, U.

Diebold, G. Parkinson, D. Bruce, P. de Jongh, Journal of Physical Chemistry C 118, 20043-

20069 (2014).

3. “Role of Cyberinfrastructure in Educating the Next Generation of Computational Materials

Scientists”, S.B. Sinnott* and S.R. Phillpot, Integrating Materials and Manufacturing

Innovation 3, 1-7 (2014).

4. “NSF Cyberinfrastructures: a New Paradigm for Advancing Materials Simulation”, E.B.

Tadmor, R.S. Elliott, S.R. Phillpot, S.B. Sinnott*, Current Opinion in Solid State and Materials

Science 17, 298-304 (2013).

5. “Material Design and Discovery with Computational Materials Science”, S.B. Sinnott*,

Journal of Vacuum Science & Technology A 31, 050812 (2013).

6. “Classical atomistic simulations of surfaces and heterogeneous interfaces with charge-

optimized many body potentials”, T. Liang, T-R. Shan, Y.-T. Cheng, B.D. Devine, M.

Noordhoek, Y. Li, Z. Lu, S.R. Phillpot, and S.B. Sinnott*, Materials Science and Engineering

Reports 74, 255-279 (2013).

7. “Reactive potentials for advanced atomistic simulations”, T. Liang, Y.K. Shin, Y.-T. Cheng,

D. Yilmaz, K. Vishnu, O. Verners, C. Zou, S.R. Phillpot, S.B. Sinnott*, and A. van Duin*,

Annual Review of Materials Research 43, 109-129 (2013).

mailto:[email protected]

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8. “Integrating experimental and simulation length and time scales in mechanistic studies of

friction”, W.G. Sawyer, S.S. Perry, S.R. Phillpot, and S.B. Sinnott*, Journal of Physics.

Condensed Matter 20, 354012 (2008).

9. “Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities”, S.

R. Phillpot*, S. B. Sinnott and A. Asthagiri, Annual Reviews in Materials Research 37, 239-

270 (2007).

10. “Metal-Ceramic Interfacial Structures and Their Relationship to Atomic- and Meso-Scale

Properties”, S.B. Sinnott* and E.C. Dickey, Materials Science and Engineering R 43, 1-59

(2003).

11. “The Growth and Modification of Materials via Low Energy Ion-Surface Processing”, L.

Hanley* and S.B. Sinnott, Surface Science 500, 500-522 (2002).

12. “Chemical Functionalization of Carbon Nanotubes”, S.B. Sinnott*, Journal of Nanoscience

and Nanotechnology 2, 113-123 (2002).

13. “Carbon Nanotubes: Synthesis, Properties and Applications”, S.B. Sinnott* and R. Andrews,

Critical Reviews in Solid State and Materials Sciences 26, 145-249 (2001).

NON-REFEREED ARTICLES

1. “Role of Microstructure in Accommodating Fission Product in Ceramic Nuclear Fuel”, S.B.

Sinnott and B.P. Uberuaga, Bulletin of the American Ceramic Society 93 [2], 28-32, 2014.

2. “Three Decades of Many-Body Potentials in Materials Research: Past Breakthroughs and

Future Directions”, D.W. Brenner and S.B. Sinnott, MRS Bulletin 37 (May), 469-473, 2012.

3. “Nanotubes as Membranes: Predictions of Atomistic Simulations”, S.B. Sinnott*, Z. Mao,

and K.-H. Lee, Energia 14 [2], 1-4 (2003). (invited article)

REFEREED JOURNAL PAPERS

1. “Computational Prediction of Low Interlayer Friction in Tin+1Cn (n=1, 2 and 3) MXene”, D.

Zhang, M. Ashton, A. Ostadhossein, A.C.T. van Duin, R.G. Hennig, and S.B. Sinnott* ACS

Applied Materials and Interfaces (in press).

2. “Graphene-Titanium Interfaces from Molecular Dynamics Simulations”, A.F. Fonseca*, T.

Liang, D. Zhang, K. Choudhary, S.R. Phillpot, and S.B. Sinnott*, ACS Applied Materials

and Interfaces (in press).

3. “Two-Dimensional Half-Metals with Large Spin Gaps”, M. Ashton, D. Gluhovic, S.B.

Sinnott, J. Guo, D.A. Stewart, and R.G. Hennig*, Nano Letters (in press).

4. “Charge Optimized Many Body (COMB) Potentials for Pt and Au”, A. Antony, S. Akhade,

Z. Lu, T. Liang, M. Janik, S. Phillpot and S.B. Sinnott*, Journal of Physics: Condensed

Matter 29, 225901 (2017).

5. “Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials”, M.

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Ashton, J. Paul, S.B. Sinnott, and R.G. Hennig*, Physical Review Letters 118, 106101 (2017)

6. “Adhesion and Diffusion at TiN/TiO2 Interfaces: A First Principles Study”, J.A. Martinez,

S.B. Sinnott, S.R. Phillpot*, Computational Materials Science 130, 249-256 (2017).

7. “Nanoindentation of ZrO2 and ZrO2/Zr Systems by Molecular Dynamics Simulation”, Z. Lu,

A. Chernatynskiy, M.J. Noordhoek, S.B. Sinnott, and S.R. Phillpot*, Journal of Nuclear

Materials 486, 250-266 (2017).

8. “Computational Investigation on CO2 Adsorption in Titanium Carbide-Derived Carbons with

Residual Titanium”, D. Zhang, M.R. Dutzer, T. Liang, A.F. Fonseca, Y. Wu, K.S. Walton,

D.S. Sholl, A.H. Farmahini, S.K. Bhatia, S.B. Sinnott*, Carbon 111, 741-751 (2017).

9. “Computational Discovery and Characterization of Two-Dimensional IV-V Materials”, M.

Ashton, S.B. Sinnott, and R.G. Hennig*, Applied Physics Letters 109, 192103 (2016).

10. “Computational Discovery of Stable M2AX Phases”, M. Ashton, S.R. Broderick, K. Rajan,

R.G. Hennig, and S.B. Sinnott*, Physical Review B 94, 054116 (2016).

11. “Molecular Simulation of the Water/Cu(111) Interface: Structure and Dynamics”, A.C.

Antony, T. Liang, S.A. Akhade, J.M. Maranas, M.J. Janik, S.R. Phillpot, and S.B. Sinnott*,

Langmuir 32, 8061-8070 (2016).

12. “Role of Composition and Structure on the Properties of Metal/Multifunctional Ceramic

Interfaces “, F.-Y. Lin, A. Chernatynskiy, J. Nino, J. Jones, R. Hennig, and S.B. Sinnott*,

Journal of Applied Physics 120, 045310 (2016).

13. “Thermal Transport at (001) Twist Grain Boundaries in UO2”, B. Deng, A. Tchernatiskey,

S.B. Sinnott, and S.R. Phillpot*, Journal of Nuclear Materials 479, 167-173 (2016).

14. “Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations”, T. Liang, M.

Ashton, K. Choudhary, D. Zhang, A.F. Fonseca, B.C. Revard, R.G. Hennig, S.R. Phillpot,

and S.B. Sinnott*, Journal of Physical Chemistry C 120, 12530-12538 (2016).

15. “MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational

Screening of Interfacial systems”, K. Mathew, A.K. Singh, J. Gabriel, K. Choudhary, S.B.

Sinnott, A.V. Davydov, F. Tavazza, R.G. Hennig*, Computational Materials Science 122,

183-190 (2016).

16. “Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution”, M.

Ashton, K. Mathew, R.G. Hennig*, and S.B. Sinnott*, Journal of Physical Chemistry C 120,

3550-3556 (2016).

17. “Diffusion Across M/Pb(Zr,Ti)O3 Interfaces (M=Pt3Pb or Pt) as a Function of System

Conditions”, F.-Y. Lin, A. Chernatynskiy, J. Nikkel, R. Bulanadi, J.L. Jones, J.C. Nino, and

S.B. Sinnott*, Journal of the American Ceramic Society 99, 356-362 (2016).

18. “Potential Optimization Software for Materials (POSMat)”, J.A. Martinez, A. Chernatynskiy,

D.E. Yilmaz, T. Liang, S.B. Sinnott, and S.R. Phillpot, Computer Physics Communications

203, 201-211 (2016).

19. “Lattice Expansion by Intrinsic Defects in Uranium by Molecular Dynamics Simulation”, Y.

Li, A. Chernatynskiy, J.R. Kennedy, S.B. Sinnott, and S.R. Phillpot*, Journal of Nuclear

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Materials 475, 6-18 (2016).

20. “Behavior of Molecules and Molecular Ions Near a Field Emitter”, B. Gault*, D. Saxey, M.

Ashton, S. Sinnott, A. Chiarmonti Debay, M. Moody, and D. Schreiber, New Journal of

Physics 18, 033031 (2016).

21. “Probing the accuracy of reactive and non-reactive force fields to describe physical and

chemical properties of graphene-oxide”, A.F. Fonseca*, T. Liang, D. Zhang, K. Choudhary,

S.B. Sinnott*, Computational Materials Science 114, 236–243 (2016).

22. “Computational Characterization of Lightweight Multilayer MXene Li-Ion Battery Anodes”,

M. Ashton, R. Hennig, and S.B. Sinnott*, Applied Physics Letters 108, 023901 (2016).

23. “Dynamical Properties of AlN Nanostructures and Heterogeneous Interfaces Predicted using

COMB Potentials”, K. Choudhary, T. Liang, K. Mathew, B. Revard, A. Chernatynskiy, S.R.

Phillpot, R.G. Hennig, and S.B. Sinnott*, Computational Materials Science 113, 80-87

(2016).

24. “Nanoindentation of Gold and Gold Alloys by Molecular Dynamics Simulation”, Y. Li, A.

Goyal, A. Chernatynskiy, J.S. Jayashankar, M.C. Kautzky, S.B. Sinnott, and S.R. Phillpot*,

Materials Science and Engineering A 651, 346-357 (2016).

25. “Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: An

Informatics Framework for Materials Design”, S. Srinivasan, S. Broderick, R. Zhang, A.

Mishra, S.B. Sinnott, S. Saxena, J. LeBeau, and K. Rajan*, Scientific Reports 5, 17960

(2015).

26. “Nanoindentation of Zr by Molecular Dynamics Simulation”, Z. Lu, A. Chernatynskiy, M.J.

Noordhoek, S.B. Sinnott, S.R. Phillpot*, Journal of Nuclear Materials 467, 742-757 (2015).

27. “Computational Discovery of Lanthanide Doped and Co-doped Y3Al5O12 for Optoelectronic

Applications”, K. Choudhary, A. Chernatynskiy, K. Mathew, E.W. Bucholz, S.R. Phillpot,

S.B. Sinnott, and R.G. Hennig*, Applied Physics Letters 107, 112109 (2015).

28. “Charge Optimized Many-Body (COMB) Potential for Dynamical Simulation of Ni-Al

Phases”, A. Kumar, A. Chernatynskiy, T. Liang, K. Chaudhary, M. J. Noordhoek, Y.-T.

Cheng, S.R. Phillpot, and S.B. Sinnott*, Journal of Physics: Condensed Matter 27, 336302

(2015).

29. “Charge Optimized Many-Body (COMB) Potential for Al2O3 Materials, Interfaces, and

Nanostructures”, K. Choudhary, T. Liang, A. Chernatynskiy, S.R. Phillpot and S.B.

Sinnott*, Journal of Physics: Condensed Matter 27, 305004 (2015).

30. “Combined experimental and computational methods reveal the evolution of buried interfaces

during synthesis of ferroelectric thin films”, J.L. Jones*, J.M. LeBeau, J. Nikkel, A. Oni, H.

Dycus, C. Cozzan, F.-Y. Lin, A. Chernatynskiy, J.C. Nino, S.B. Sinnott, S. Mhin, G.L.

Brennecka, and J. Ihlefeld, Advanced Materials Interfaces 2, 1500181 (2015)

31. “Effect of Temperature on the Friction and Wear of PTFE by Atomic-Level Simulation”, P.R.

Barry, P.Y. Chiu, S.S. Perry, W. G. Sawyer, S.B. Sinnott, and S.R. Phillpot*, Tribology

Letters 58, article number 50, 13 pages (2015).

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32. “Deformation Processes in Polycrystalline Zr by Molecular Dynamics Simulations”, Z. Lu,

M.J. Noordhoek, A. Chernatynskiy, S.B. Sinnott, S.R. Phillpot*, Journal of Nuclear

Materials 462, 147-159 (2015).

33. “An ab initio investigation of the effect of alloying elements on the elastic properties and

magnetic behavior of Ni3Al”, A. Kumar, A. Chernatynskiy, M. Hong, S.R. Phillpot and S.B.

Sinnott*, Computational Materials Science 101, 39-46 (2015).

34. “Large Area Strain Analysis Using Scanning Transmission Electron Microscopy Across

Multiple Images”, A.A. Oni, X. Sang, S.V. Raju, S. Dumpala, S. Broderick, A. Kumar, S.

Saxena, K. Rajan, S.B. Sinnott, and J. M. LeBeau*, Applied Physics Letters 106, 011601

(2015).

35. “Effect of Pores and He Bubbles on the Thermal Transport Properties of UO2 by Molecular

Dynamics Simulation”, C.-W. Lee, A. Chernatynskiy, P, Shukla, R.E. Stoller, S.B. Sinnott,

S.R. Phillpot*, Journal of Nuclear Materials 456, 253-259 (2015).

36. “Anisotropy in Oxidation of Zirconium Surfaces from Density Functional Theory”, T.-W.

Chiang, A. Chernatynskiy, M.J. Noordhoek, S.B. Sinnott, and S.R. Phillpot*, Computational

Materials Science 98, 112-116 (2015).

37. “Charge Optimized Many-Body Potential for Aluminum", K. Choudhary, T. Liang, A.

Chernatynskiy, Z. Lu, A. Goyal, S.R. Phillpot, and S.B. Sinnott*, Journal of Physics:


38. “Temperature-driven band inversion in Pb0.77Sn0.28Se: Optical and Hall-effect studies”, N.

Anand, S. Buvaev, A.F. Hubard, D.B. Tanner, Z. Chen, Z. Li, K. Choudhary, S.B. Sinnott,

G. Gu, and C. Martin*, Physical Review B 90, 235143 (2014).

39. “Mechanisms of Zr Surface Corrosion Determined via Molecular Dynamics Simulations with

Charge-Optimized Many-Body (COMB) Potentials”, M.J. Noordhoek, T. Liang, T.-W.

Chiang, S.B. Sinnott, and S.R. Phillpot*, Journal of Nuclear Materials 452, 285-295 (2014).

40. “A Charge Optimized Many-Body Potential for Titanium Nitride (TiN)", Y.-T. Cheng, T.

Liang, J. Martinez, S.R. Phillpot, S.B. Sinnott*, Journal of Physics: Condensed Matter 26,

265004 (2014).

41. “A Charge Optimized Many-Body (COMB) Potential for Titanium and Titania”, Y.-T.

Cheng, T.-R. Shan, T. Liang, R.K. Behera. S.R. Phillpot, S.B. Sinnott*, Journal of Physics:


42. “Interaction between Voids and Grain Boundaries in UO2 by Molecular-Dynamics

Simulation”, T.-W. Chiang, A. Chernatynskiy, S.B. Sinnott, and S.R. Phillpot, Journal of

Nuclear Materials 448, 53-61 (2014).

43. “Defect Engineering of BiI3 Single Crystals: Enhanced Electrical and Radiation Performance

for Room Temperature Gamma-Ray Detection”, H. Han*, M. Hong, S.S. Gokhale, G. Baure,

S.B. Sinnott, K. Jordan, and J.C. Nino, Journal of Physical Chemistry C 118, 3244-3250

(2014).

44. “Mechanisms for TiO2 Formation on Stepped TiN (001) from First-Principles Calculations”,

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M. Hong, D.-H. Lee, S.R. Phillpot, and S.B. Sinnott*, Journal of Physical Chemistry C 118,

384-388 (2014).

45. “Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(101 ̅0) using

charge optimized many body potentials”, T. Liang, Y.-T. Cheng, X. Nie, W. Luo, A.

Asthagiri, E. Andrews, J. Flake, and S.B. Sinnott, Catalysis Communications 52, 84-87

(2014).

46. “Cu Cluster Deposition on ZnO(101̅0): Morphology and Growth Mode Predicted from

Molecular Dynamics Simulations, Y.-T. Cheng, T. Liang, X. Nie, K. Choudhary, S.R.

Phillpot, A. Asthagiri and S.B. Sinnott, Surface Science 621, 109-116 (2014).

47. “A Charge Optimized Many-Body (COMB) Potential for the U-UO2-O2 System”, Y. Li, T.

Liang, S.B. Sinnott, and S.R. Phillpot*, Journal of Physics: Condensed Matter 25, 505401

(2013).

48. “Fitting Empirical Potentials: Status and Challenges”, J.A. Martinez, D.E. Yilmaz, T. Liang,

S.B. Sinnott, and S.R. Phillpot*, Current Opinion in Solid State & Materials Science 17, 263-

270 (2013).

49. “Growth and Structure of Cu and Au on the Non-polar ZnO (101̅0) Surface: STM, XPS, and

DFT Studies”, M. Patterson, X. Nie, F. Wang, R. Kurtz, S.B. Sinnott, A. Asthagiri, P.

Sprunger*, Journal of Physical Chemistry C 117, 18386–18397 (2013).

50. “Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles

study”, M. Hong, J.L. Wohlwend, R.K. Behera, S.R. Phillpot, S.B. Sinnott, B.P. Uberuaga*,

Surface Science 617, 237-241 (2013).

51. “Segregation of ruthenium to edge dislocations in uranium dioxide”, A. Goyal, T. Rudzik, B.

Deng, M. Hong, A. Chernatynskiy, S.B. Sinnott, and S.R. Phillpot*, Journal of Nuclear

Materials 441, 96-102 (2013).

52. “Mechanisms for Hyperthermal Polyatomic Hydrocarbon Modification of PMMA Surfaces

from Molecular Dynamics Simulations”, K. Choudhary, L.B. Hill, T.W. Kemper, and S.B.

Sinnott*, Journal of Vacuum Science and Technology A 31, 061403 (2013).

53. “Structural Effects on Mechanical Response of MoS2 Nanostructures during Compression”,

E.W. Bucholz and S.B. Sinnott*, Journal of Applied Physics 114, 034308 (2013).

54. “Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC,

and SH Deposition from Molecular Dynamics Simulations”, K. Choudhary, L.B. Hill, C.

Glosser, T.W. Kemper, E.W. Bucholz, and S.B. Sinnott*, Journal of Physical Chemistry C

117, 12103-12110 (2013).

55. “Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2”, M.

Hong, B.P. Uberuaga, D.A. Andersson, C.R. Stanek, S.R. Phillpot and S.B. Sinnott*,

Computational Materials Science 78, 29-33 (2013).

56. “Charge-Optimized Many-Body (COMB) Potential for Zirconium”, M.J. Noordhoek, T.

Liang, Z. Lu, T.-R. Shan, S.B. Sinnott, and S.R. Phillpot*, Journal of Nuclear Materials

441, 274-279 (2013).

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57. “The Role of Impurity Charge and Ionic Radius on Fission Product Segregation to a Model

Grain Boundary in UO2”, M. Hong, B.P. Uberuaga, S.R. Phillpot, C.R. Stanek, and S.B.

Sinnott*, Journal of Applied Physics 113, 134902 (2013).

58. “Computational investigation of the mechanical and tribological responses of amorphous

carbon nanoparticles”, E.W. Bucholz and S.B. Sinnott*, Journal of Applied Physics 113,

073509 (2013).

59. “Effects of Edge Dislocations on Thermal Transport in UO2”, B. Deng, A. Chernatynskiy, P.

Shukla, S.B. Sinnott and S.R. Phillpot*, Journal of Nuclear Materials 434, 203-209 (2013).

60. “Mechanical Behavior of MoS2 Nanotubes under Compression, Tension, and Torsion from

Molecular Dynamics Simulations”, E.W. Bucholz and S.B. Sinnott*, Journal of Applied

Physics 112, 123510 (2012).

61. “Primary radiation defect production in polyethylene and cellulose”, J. Polvi*, P. Luukkonen,

K. Nordlund, T.T. Jarvi, T.W. Kemper, and S.B. Sinnott, Journal of Physical Chemistry B

116, 13932-13938 (2012).

62. “Acetylene Ion Enhanced Bonding of PbS Nanoparticles to Quarterthiophene in Thin Films”,

F.D. Pleticha, D. Lee, S.B. Sinnott, I.L. Bolotin, M. Majeski, L. Hanley, Journal of Physical

Chemistry C 116, 21693-21698 (2012).

63. “Lubrication Mechanisms of WS2 Fullerene-Like Nanoparticles: Coupling Experimental and

Computational Works”, I. Lahouij, E. Bucholz, B. Vacher, S.B. Sinnott, F. Dassenoy*,

Nanotechnology 23, 375701 (2012).

64. “A variable charge reactive potential for hydrocarbons to simulate organic-copper

interactions”, T. Liang, B. Devine, S.R. Phillpot, S.B. Sinnott*, Journal of Physical

Chemistry A 116, 7976–7991 (2012).

65. “Data-driven Model for Estimation of Friction Coefficient via Informatics Methods”, E.W.

Bucholz, C.S. Kong, K.R. Marchman, W.G. Sawyer, S.R. Phillpot, S.B. Sinnott*, and K.

Rajan*, Tribology Letters 47, 211-221 (2012).

66. “Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by

Molecular Dynamics Simulations”, T. Kemper and S.B. Sinnott*, Plasma Processes and

Polymers 9, 690–700 (2012).

67. “Critical assessment of UO2 classical potentials for thermal conductivity calculations”, A.

Chernatynskiy, C. Flint, S.B. Sinnott and S.R. Phillpot, Journal of Materials Science 47,

7693-7702 (2012).

68. “Classical Interatomic Potential for Orthorhombic Uranium”, Y. Li, T.-R. Shan, T. Liang,

S.B. Sinnott, and S.R. Phillpot, Journal of Physics: Condensed Matter 24, 235403 (2012).

69. “Solubility and Clustering of Ruthenium Fission Products in Uranium Dioxide as Determined

by Density Functional Theory” M. Hong, S.R. Phillpot, C.W. Lee, P. Nerikar, B.P. Uberuaga,

C.R. Stanek, and S.B. Sinnott*, Physical Review B 85, 144110 (2012).

70. “Atomistic Simulations of the Adsorption and Migration Barriers of Cu Adatoms on ZnO

Surfaces using COMB Potentials”, Y.-T. Cheng, T.-R. Shan, T. Liang, B.D. Devine, B.

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Brooks-Hinojosa, S.R. Phillpot, A. Asthagiri, and S.B. Sinnott*, Surface Science 606, 1280-

1288 (2012).

71. “Atomic-scale Friction Analysis of Pyrophyllite”, E.W. Bucholz, X. Zhao, S.B. Sinnott, and

S.S. Perry*, Tribology Letters 46, 159-165 (2012).

72. “Variable Charge Many-Body Interatomic Potentials”, Y.K. Shin, T.-R. Shan, T. Liang, M.J.

Noordhoek, S.B. Sinnott, A. C. T. van Duin, and S.R. Phillpot, MRS Bulletin 37, May 2012,

pp.504-512.

73. “Design of Low-Wear Polymer Composites”, P.Y. Chiu, J.R. Vail, P.R. Barry, S.S. Perry,

S.R. Phillpot, W.G. Sawyer, and S.B. Sinnott*, Tribology Letters 45, 79-87 (2012).

74. “Predicted Mechanical Properties of Coiled Carbon Nanotubes”, J. Wang, T. Kemper, T.

Liang, and S.B. Sinnott*, Carbon 50, 968-976 (2012).

75. “Lubrication Mechanism of Carbon Nano-Onions”, E.W. Bucholz, S.R. Phillpot, and S.B.

Sinnott*, Computational Materials Science 54, 91-96 (2012).

76. “Mechanisms of Ion-Beam Modification of Terthiophene Oligomers from Atomistic

Simulations”, T. Kemper and S.B. Sinnott*, Journal of Physical Chemistry C 115, 23936-

23945 (2011).

77. “Segregation of Xenon to Dislocations and Grain Boundaries in Uranium Dioxide”, P.V.

Nerikar, D. C. Parfitt, D. A. Andersson, C. Unal, S. B. Sinnott, R. W. Grimes, B. P. Uberuaga

and C. R. Stanek*, Physical Review B 84, 174105 (2011).

78. “Atomistic Simulations of Copper Oxidation and Cu/Cu2O Interfaces using COMB

Potentials”, B. Devine, T.-R. Shan, A.J.H. McGaughey, M. Lee, S.R. Phillpot, and S.B.

Sinnott*, Physical Review B 84, 125308 (2011). Erratum Physical Review B 85, 199904(E)

(2012).

79. “Reparameterization of REBO-CHO for graphene-oxide molecular dynamics simulations”,

A.F. Fonseca, G. Lee, T.L. Borders, H. Zhang, T.W. Kemper, T.-R. Shan, S.B. Sinnott, and

K. Cho*, Physical Review B 84, 075460 (2011).

80. “Effect of Fluorocarbon Molecules Confined between Sliding Self-Mated PTFE Surfaces”,

P.R. Barry, P.Y. Chiu, S.S. Perry, W.G. Sawyer, S.R. Phillpot, and S.B. Sinnott, Langmuir

27, 9910-9919 (2011).

81. “Effect of Inversion on Thermoelastic and Thermal-Transport Properties of MgAl2O4 Spinel

by Atomistic Simulation”, P. Shukla, A. Chernatynskiy, J.C. Nino, S.B. Sinnott, S.R.

Phillpot*, Journal of Materials Science 46, 55-62 (2011).

82. “Stoichiometry of the LaFeO3 (010) Surface Determined from First Principles and

Thermodynamic Calculations”, C.-W. Lee, R.K. Behera, E.D. Wachsman, S.R. Phillpot, and

S.B. Sinnott*, Physical Review B 83, 115418 (2011).

83. “Molecular Dynamics Study of the Adhesion of Cu/SiO2 Interfaces using a Variable Charge

Interatomic Potential”, T.-R. Shan, S.R. Phillpot, and S.B. Sinnott*, Physical Review B 83,

115327 (2011).

84. “Cross-linking Effects on Modeling Polymer Tribology”, P. Chiu, P. Barry, S.R. Phillpot,

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S.B. Sinnott*, Tribology Letters 42, 193-201 (2011).

85. “Structure and Energetics of (100) 180 Domains in PbTiO3 by Density Functional Theory”,

R.K. Behera, C.-W. Lee, D. Lee, S.B. Sinnott, A. Asthagiri, V. Gopalan, and S.R. Phillpot*,

Journal of Physics: Condensed Matter 23, 175902 (2011).

86. “Stabilization Mechanisms of LaFeO3 (010) Surfaces Determined with First Principles

Calculations”, C.-W. Lee, R.K. Behera, S. Okamoto, E.D. Wachsman, S.R. Phillpot, S.B.

Sinnott*, Journal of the American Ceramic Society 94, 1931–1939 (2011).

87. “Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and

Atomistic Simulations”, P.V. Nerikar, K. Rudman, T. G. Desai, D. Byler, C. Unal, K. J.

McClellan, S. R. Phillpot, S. B. Sinnott, P. Peralta, B. P. Uberuaga, and C. R. Stanek*, Journal

of the American Ceramic Society 94, 1893-1900 (2011).

88. “Energetics of oxidation in MoS2 Nanoparticles by Density-Functional Theory”, T. Liang,

S.B. Sinnott, S.R. Phillpot, W.G. Sawyer, and S.S. Perry, Journal of Physical Chemistry C

115, 10606–10616 (2011).

89. “Modeling Reaction Pathways of Low Energy Particle Deposition on Polymer Surfaces via

First Principle Calculations”, M. Morton, J. Barron, T. Kemper, SB. Sinnott, N. Iordanova*,

Journal of Physical Chemistry A 115, 4976–4987 (2011).

90. “Modeling Reaction Pathways of Low Energy Particle Deposition on Thiophene via Ab Initio

Calculations”, J. Davenport, S.R. Phillpot, N. Iordanova, and S.B. Sinnott*, Chemical

Physics Letters 510, 197-201 (2011).

91. “Friction Properties of Carbon Nano-onions from Experiment and Computer Simulations”, L.

Joly-Pottuz, E.W. Bucholz, N. Matsumoto, S.R. Phillpot, S.B. Sinnott, N. Ohmae, and J.M.

Martin*, Tribology Letters 37, 75-81 (2010).

92. “SrTiO3 Thin-Film Growth from Cluster Deposition from Molecular Dynamics Simulations”,

J.L. Wohlwend, S.R. Phillpot and S.B. Sinnott*, Journal of Physics: Condensed Matter 22,

045001 (2010).

93. “Intrinsic Electrostatic Effects in Nanostructured Ceramics”, P. Nerikar, C.R. Stanek, S.R.

Phillpot, S.B. Sinnott, and B.P. Uberuaga*, Physical Review B 81, 064111 (2010).

94. “Structure and Diffusion of Intrinsic Defect Complexes in LiNbO3 from Density Functional

Theory Calculations”, H. Xu, D. Lee, S.B. Sinnott, V. Gopalan, V. Dierolf, and S.R.

Phillpot*, Journal of Physics: Condensed Matter 22, 135002 (2010).

95. “Unique Buckling Responses of Multi-walled Carbon Nanotubes Incorporated as Torsion

Springs”, B.-W. Jeong* and S.B. Sinnott, Carbon 48, 1697-1701 (2010).

96. “Effect of Ionic Polarizability on Oxygen Diffusion in -Bi2O3 from Atomistic Simulation”,

D.S. Aidhy, S.B. Sinnott, E.D. Wachsman, and S.R. Phillpot*, Ionics 16, 297-303 (2010).

97. “A Critical Assessment of Interatomic Potentials for Ceria with Application to its Elastic

Properties”, H. Xu, R.K. Behera, Y. Wang, F. Ebrahimi, S.B. Sinnott, E.D. Wachsman, and

S.R. Phillpot*, Solid State Ionics 181, 551-556 (2010).

10

98. “Charge Optimized Many-Body (COMB) Potential for the Hafnium - Hafnium Oxide

System”, T.-R. Shan, B.D. Devine, S.B. Sinnott, and S.R. Phillpot*, Physical Review B 81,

125328 (2010).

99. “Nanoindentation of Surfactant Aggregates”, P.Y. Chiu, K. Shah, and S.B. Sinnott*,

Journal of Colloid and Interface Science 349, 196-204 (2010).

100. “Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond”,

B. Devine, I. Jang, T. Kemper, D. Lee, J.D. Gale, N. Iordanova, and S.B. Sinnott*, Journal

of Physical Chemistry C 114, 12535-12544 (2010).

101. “Amorphization of α-quartz and comparative study of defects in amorphized quartz and Si

nanocrystals embedded in amorphous silica”, F. Djurabekova, M. Backholm, M. Backman,

O. H. Pakarinen, J. Keinonen, K. Nordlund, T.-R. Shan, B. D. Devine, S. B. Sinnott, Nuclear

Instruments and Methods in Physics Research B, 268, 3095-3098 (2010).

102. “Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO3”, H. Xu, A.

Chernatynskiy, D. Lee, S.B. Sinnott, V. Gopalan, V. Dierolf, and S.R. Phillpot, Physical

Review B 82, 184109 (2010).

103. “Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous

silica”, T.-R. Shan, B.D. Devine, J.M. Hawkins, A. Asthagiri, S.R. Phillpot, and S.B. Sinnott,

Physical Review B 82, 235302 (2010).

104. “Energetics of intrinsic point defect formation in uranium dioxide from electronic-structure

calculations”, P. Nerikar, T. Watanabe, S.R. Phillpot, and S.B. Sinnott*, Journal of Nuclear

Materials 384, 61-69 (2009).

105. “Computational Investigation of the Mechanical Properties of Nanomaterials”, S.-J. Heo and

S.B. Sinnott*, Diamond and Related Materials 18, 438-442 (2009).

106. “Optimized Many Body Potential for fcc Metals”, J. Yu, S.B. Sinnott, and S.R. Phillpot*,

Philosophical Magazine Letters 89, 136-144 (2009).

107. “Towards an Atomistically Informed Fuel Performance Code: Thermal Properties using

FRAPCON and Molecular Dynamics Simulations”, D.A. Vega, T. Watanabe, S.B. Sinnott,

S.R. Phillpot, and J.S. Tulenko*, Nuclear Technology 165, 308-312 (2009).

108. “Computational and experimental study of phase separation in pentacene:C60 mixtures”, Y.

Zheng, S.K. Pregler, J.D. Myers, J. Ouyang, S.B. Sinnott, and J. Xue*, Journal of Vacuum

Science and Technology B 27, 169-179 (2009).

109. “Morphology and Growth Modes of Metal-Oxides Deposited on SrTiO3”, J.L. Wohlwend,

R.K. Behera, S.R. Phillpot, and S.B. Sinnott*, Surface Science 603, 872-879 (2009).

110. “Effect of normal load on polytetrafluoroethylene tribology”, P. Barry, P. Chiu, S.S. Perry,

W.G. Sawyer, S.R. Phillpot, S.B. Sinnott*, Journal of Physics. Condensed Matter 21, 144201

(2009).

111. “Temperature Dependence of Friction under Cryogenic Conditions”, X. Zhao, S.R. Phillpot,

W.G. Sawyer, S.B. Sinnott, and S.S. Perry*, Physical Review Letters 102, 186102 (2009).

112. “Structure of δ-Bi2O3 from Density Functional Theory: A Systematic Crystallographic

11

Analysis”, D.S. Aidhy, S.B. Sinnott, E.D. Wachsman, S.R. Phillpot and J.C. Nino*, Journal

of Solid State Chemistry 182, 1222-1228 (2009).

113. “Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation”,

T. Watanabe, S.G. Srivilliputhur, P.K. Schelling, J.S. Tulenko, S.B. Sinnott, and S.R.

Phillpot*, Journal of the American Ceramic Society 92, 850-856 (2009).

114. “A Computational Study of SrTiO3 Thin Film Deposition: Morphology and Growth Modes”,

J.L. Wohlwend, C.N. Boswell, S.R. Phillpot, and S.B. Sinnott*, Journal of Materials

Research 24, 1994-2000 (2009).

115. “Parameterization of a reactive many-body potential for Mo-S systems”, T. Liang, S.R.

Phillpot, and S.B. Sinnott*, Physical Review B 79, 245110 (2009); Erratum: Physical Review

B 85, 199903(E) (2012).

116. “Modification of Poly(methyl methacrylate) by keV Ar Deposition”, Y.-T. Su, T.-R. Shan,

and S.B. Sinnott*, Nuclear Instruments and Methods in Physics B 267, 2525-2531 (2009).

117. “A Torsional Parametric Oscillator based on Carbon Nanotubes”, B. Jeong* and S.B. Sinnott,

Applied Physics Letters 95, 083112 (2009).

118. “Chemical modifications of isotactic polypropylene and polystyrene through fluorocarbon ion

beam deposition”, W.-D. Hsu, C. Fell, S.K. Pregler, and S.B. Sinnott*, Journal of Physical

Chemistry C 113, 17860-17865 (2009).

119. “Mixed Bloch-Neel-Ising Character to 180° Ferroelectric Domain Walls”, D. Lee, R.K.

Behera, P. Wu, H. Xu, S.R. Phillpot, S.B. Sinnott, L.Q. Chen, and V. Gopalan*, Physical

Review B- Rapid Communication 80, 060102(R) (2009).

120. “Simulating Multifunctional Structures”, S.R. Phillpot* and S.B. Sinnott, Science 325, 1634-

1635 (2009).

121. “Thermodynamics of fission products in UO2x”, P.V. Nerikar, X.-Y. Liu, B.P. Uberuaga,

C.R. Stanek, S.R. Phillpot, and S.B. Sinnott*, Journal of Physics: Condensed Matter 21,

435602 (2009).

122. “Structure and Energetics of Er Defects in LiNbO3 from Frist-Principles and Thermodynamic

Calculations”, H. Xu, D. Lee, S.B. Sinnott, V. Gopalan, V. Dierolf, and S.R. Phillpot*,


123. “Energetics of charged point defects in rutile TiO2 by density functional theory”, X. Li, M.W.

Finnis, J. He, R.K. Behera, S.R. Phillpot, S.B. Sinnott and E.C. Dickey*, Acta Materialia 57,

5882-5891 (2009).

124. “First Principles Study of Static Potential Energy Surfaces of MoS2 and MoO3”, T. Liang,

W.G. Sawyer, S.S. Perry, S.B. Sinnott, and S.R. Phillpot*, Physical Review B 77, 104105

(2008).

125. “Thermal Transport Properties of Uranium Dioxide by Molecular Dynamics Simulations”, T.

Watanabe, S.B. Sinnott, J.S. Tulenko, R.W. Grimes, P.K. Schelling, and S.R. Phillpot*,

Journal of Nuclear Materials 375, 388-396 (2008).

12

126. “Effect of sliding orientation on the tribological properties of polyethylene in molecular

dynamics simulations”, S.-J. Heo, W.G. Sawyer, S. Perry, S.R. Phillpot and S.B. Sinnott*,

Journal of Applied Physics 103, 083502 (2008).

127. “Ar Beam Modification of Nanotube Based Composites Using Molecular Dynamics

Simulations”, S.K. Pregler, B. Jeong and S.B. Sinnott*, Composite Science and Technology

68, 2049-2055 (2008).

128. “Tuning the Torsional Properties of Carbon Nanotube Systems with Axial Prestress”, B.

Jeong, J.-K. Lim, and S.B. Sinnott*, Applied Physics Letters 92, 253114 (2008).

129. “Structure of Cubic Bismuth Oxide from Simulation and Crystallographic Analysis”, D.S.

Aidhy, J.C. Nino, S.B. Sinnott, E.D. Wachsman, and S.R. Phillpot*, Journal of the American

Ceramic Society 91, 2349-2356 (2008).

130. “Coupling of surface relaxation and polarization in PbTiO3 from atomistic simulation”, R.K.

Behera, B.B. Hinojosa, S.B. Sinnott, A.R. Asthagiri and S.R. Phillpot*, Journal of Physics:


131. “Stability of Defects and Defect Clusters in LiNbO3 from Density Functional Theory

Calculations”, H. Xu, D. Lee, J. He, S.B. Sinnott, V. Gopalan, V. Dierolf, and S.R. Phillpot*,


132. “Vacancy-Ordered Structure of Cubic Bismuth Oxide from Simulation and Crystallographic

Analysis”, D.S. Aidhy, J.C. Nino, S.B. Sinnott, E.D. Wachsman, and S.R. Phillpot, Journal


133. “Tensile mechanical behavior of hollow and filled carbon nanotubes under tension or

combined tension-torsion”, B.-W. Jeong, J.-K. Lim, and S.B. Sinnott*, Applied Physics

Letters 90, 023102 (2007).

134. “Investigation of the influence of thermostat configurations on the mechanical properties of

carbon nanotubes in molecular dynamics simulations”, S.-J. Heo and S.B. Sinnott*, Journal

of Nanoscience and Nanotechnology 7, 1525-1529 (2007).

135. “Ab Initio Molecular Dynamics Study of Methanol Adsorption on Copper Clusters”, W.-D.

Hsu, M. Ichihashi, T. Kondow, S.B. Sinnott*, Journal of Physical Chemistry A 111, 441-449

(2007).

136. “Charge-Optimized Many Body (COMB) Potential for the Si/SiO2 System”, J. Yu, S.B.

Sinnott, S.R. Phillpot*, Physical Review B 75, 085311 (2007).

137. “Computational Study of Steric Effects on the Optical Properties of Oligomers”, D.L. Irving,

B.D. Devine, and S.B. Sinnott*, Journal of Luminescence 126, 278-288 (2007).

138. “Mechanistic studies of surface polymerization by ion-assisted deposition”, W.-D. Hsu, S.

Tepavcevic, L. Hanley*, and S.B. Sinnott*, Journal of Physical Chemistry C 111, 4199-4208

(2007).

139. “Elastic Torsional Responses of Carbon Nanotube Systems”, B. Jeong, J.-K. Lim, and S.B.

Sinnott*, Journal of Applied Physics 101, 084309 (2007).

140. “High-fidelity Potential for the Simulation of Polymorphs of SiO2”, J. Yu, S.R. Phillpot and

13

S.B. Sinnott*, Physical Review B 75, 233203 (2007).

141. “Prediction of High-Temperature Point Defect Formation in TiO2 from Combined Ab Initio

and Thermodynamic Calculations”, J. He, R.K. Behera, M. Finnis, X. Li, E.C. Dickey, S.R.

Phillpot, and S.B. Sinnott*, Acta Materialia 55, 4325-4337 (2007).

142. “Chemical modification of the poly(vinylidene fluoride-trifluoroethylene) copolymer surface

through fluorocarbon ion beam deposition”, W.D. Hsu, I. Jang, and S.B. Sinnott*, Journal

of Vacuum Science and Technology A 25, 1084-1092 (2007).

143. “Combined Computational and Experimental Study of Ar Beam Induced Defect Formation

in Graphite”, S. Pregler, T. Hayakawa, H. Yasumatsu, T. Kondow, and S.B. Sinnott*,

Nuclear Instruments and Methods in Physics Research B 262, 240-248 (2007).

144. “Torsional Stiffening of Carbon Nanotube Systems”, B. Jeong, J.-K. Lim, and S.B. Sinnott*,

Applied Physics Letters 91, 093102 (2007).

145. “Multiscale-Failure Criteria of Carbon Nanotubes under Biaxial Tension-Torsion Loading”,

B. Jeong, J.-K. Lim, and S.B. Sinnott*, Nanotechnology 18, 485715 (2007).

146. “Effect of Molecular Interactions on Carbon Nanotube Friction”, S.-J. Heo* and S.B.

Sinnott, Journal of Applied Physics 102, 064307 (2007).

147. “Sliding Orientation Effects on the Tribological Properties of Polytetrafluoroethylene”, I.

Jang, D.L. Burris, P.L. Dickrell, P.R. Barry, C. Santos, S.S. Perry, S.R. Phillpot, S.B. Sinnott,

and W.G. Sawyer*, Journal of Applied Physics 102, 123509 (2007).

148. “Effect of Simulation Conditions on Friction in Polytetrafluoroethylene (PTFE)”, P.R. Barry,

I. Jang, S.S. Perry, W.G Sawyer, S.B. Sinnott and S.R. Phillpot*, Journal of Computer-Aided

Materials Design 14, 239-246 (2007).

149. “Comparison of Morphology and Mechanical Properties of Surfactant Aggregates at Water-

Silica and Water-Graphite Interfaces from Molecular Dynamics Simulations”, K. Shah, P.

Chiu and S.B. Sinnott*, Journal of Colloid and Interface Science 296, 342-349 (2006).

150. “Ion Separation using a Y-Junction Carbon Nanotube”, J.H. Park, S.B. Sinnott, and N.R.

Aluru*, Nanotechnology 17, 895-900 (2006).

151. “Computational investigation of the chemical modification of polystyrene through

fluorocarbon and hydrocarbon ion beam deposition”, W.-D. Hsu, I. Jang and S.B. Sinnott*,

Chemistry of Materials 18, 914-921 (2006).

152. “Ion Bombardment Induced Modification of Carbon Nanopeapods: A Computational Study”,

Y. Hu, D.L. Irving, and S.B. Sinnott*, Chemical Physics Letters 422, 137-141 (2006).

153. “Molecular dynamics simulations of electron and ion beam irradiation of multiwalled carbon

nanotubes: The effects on failure by inner tube sliding”, S. Pregler and S.B. Sinnott*,


154. “Relative Stabilities of Multilayers of Ag on GaAs and GaSb Determined from Ab Initio

Calculations”, D.L. Irving, S.B. Sinnott*, and R.F. Wood, Physical Review B 74, 195403

(2006).

14

155. “Tribology of Oriented Carbon Nanotube Layers: Large Frictional Anisotropy and Super

Adhesive Behavior”, P.L. Dickrell, W.G. Sawyer*, D.W. Hahn, S.B. Sinnott, B.

Yurdumakan, A. Dhinojwala, N.R. Raravikar, L.S. Schadler, and P.M. Ajayan, Tribology

Letters 18, 59-62 (2005).

156. “Deflection of Nanotubes in Response to External Atomic Collisions”, K.-H. Lee, P.

Keblinski, and S.B. Sinnott*, Nano Letters 5, 263-268 (2005).

157. “Ab Initio Calculations of Intrinsic Defects in Rutile TiO2”, J. He and S.B. Sinnott*, Journal


158. “Equilibrium and Non-Equilibrium Transport of Oxygen in Carbon Nanotubes”, K.-H. Lee

and S.B. Sinnott*, Nano Letters 5, 793-798 (2005).

159. “Deformation of Filled Carbon Nanotubes”, H. Trotter, R. Phillips, Y. Hu, B. Ni, S.B.

Sinnott*, P. Mikulski, and J.A. Harrison, Journal of Nanoscience and Nanotechnology 5,

536-541 (2005).

160. “Morphology and Mechanical Properties of Surfactant Aggregates at Water-Silica Interfaces:

Molecular Dynamics Simulations”, K. Shah, P. Chiu, M. Jain, J. Fortes, B. Moudgil, S.B.

Sinnott*, Langmuir 21, 5337-5342 (2005).

161. “Comparison of CH4 and O2 Transport through Opened Carbon Nanotubes: Predictions From

Molecular Dynamics Simulations”, K.-H. Lee and S.B. Sinnott*, International Journal for

Multiscale Computational Engineering 3, 379-391 (2005).

162. “Molecular Dynamics Simulation Study of Carbon Nanotube Welding under Electron Beam

Irradiation”, I. Jang, S.B. Sinnott*, D. Danailov, and P. Keblinski, Nano Letters 4, 109-114

(2004).

163. “Molecular dynamics simulations of polyatomic-ion beam deposition induced chemical

modification of carbon nanotube/polymer composites”, Y. Hu and S.B. Sinnott*, Journal of

Materials Chemistry 14, 719-729 (2004).

164. “Localization and Quantization in Covalently-Bonded Carbon Nanotube Junctions”, F.

Cleri*, P. Keblinski, I. Jang, S.B. Sinnott, Physical Review B 69, 121412 (2004).

165. “Interaction of Functionalized Benzene Molecules with Carbon Nanopores”, D.L. Irving,

S.B. Sinnott*, A. Lindner, Chemical Physics Letters 389, 96-100 (2004). Corrigendum 392,

567 (2004).

166. “Dependence of plasma-induced modification of polymer surfaces on polyatomic ion

chemistry”, I. Jang, S.B. Sinnott*, Applied Physics Letters 84, 5118-5120 (2004).

167. “Building a Better Unit Cell: Applications to the Ag(111)/GaAs(110) System”, D.L. Irving,

R.F. Wood and S.B. Sinnott*, Journal of Physics. Condensed Matter 16, 4661-4676 (2004).

168. “Nanostructure of Fluorocarbon Films Deposited on Polystyrene from Hyperthermal C3F5+

Ions”, F.A. Akin, I. Jang, M.L. Schlossman, S.B. Sinnott, M.B.J. Wijesundara, G. Zajac,

E.R. Fuoco, M. Li, A. Tikhonov, S. V. Pingali, A.T. Wroble, L. Hanley*, Journal of Physical

Chemistry B 108, 9656-9664 (2004).

169. “Computational Studies of Non-Equilibrium Molecular Transport through Carbon

15

Nanotubes”, K.-H. Lee and S.B. Sinnott*, Journal of Physical Chemistry B 108, 9861-9870

(2004).

170. “Constant Temperature Molecular Dynamics Simulations of Energetic Particle-Solid

Collisions: Comparison of Different Temperature Control Methods”, Y. Hu and S.B.

Sinnott*, Journal of Computational Physics 200, 251-266 (2004).

171. “A Reactive Empirical Bond Order Potential for Hydrocarbon-Oxygen Interactions”, B. Ni,

K.-H. Lee, and S.B. Sinnott*, Journal of Physics. Condensed Matter 16, 7261-7275 (2004).

172. “Molecular Dynamics Simulations of the Chemical Modification of Polystyrene through

CxFy+ Beam Deposition”, I. Jang and S.B. Sinnott*, Journal of Physical Chemistry B 108,

18993-19001 (2004).

173. “A Molecular Dynamics Study of Thin Film Formation via Molecular Cluster Beam

Deposition: Effect of Incident Species”, Y. Hu and S.B. Sinnott*, Surface Science 526, 230-

242 (2003).

174. “Modification of Carbon Nanotube Polymer-Matrix Composites through Polyatomic-Ion

Beam Deposition: Predictions from Molecular Dynamics Simulations”, Y. Hu, I. Jang, and

S.B. Sinnott*, Composites Science and Technology 63, 1663-1669 (2003). (invited article)

175. “A Second Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression

for Hydrocarbons”, D.W. Brenner*, O.A. Shenderova, J.A. Harrison, S.J. Stewart, B. Ni, S.B.

Sinnott, Journal of Physics: Condensed Matter 14, 783-802 (2002).

176. “A Computational Study of Angle Effects on the Deposition of Polyatomic Ions”, I. Jang, B.

Ni, and S.B Sinnott*, Journal of Vacuum Science and Technology A 20, 564-568 (2002).

177. “Thin-Film Nucleation through Molecular Cluster Beam Deposition: Comparison of Tight-

Binding and Many-Body Empirical Potential Molecular Dynamics Simulations”, Y. Hu, S.

Shen, L. Liu, S.-Y. Wu, C. Jayanthi, and S.B. Sinnott*, Journal of Chemical Physics 116,

6738-6744 (2002).

178. “Compression of Carbon Nanotubes Filled with C60, CH4 or Ne: Predictions from Molecular

Dynamics Simulations”, B. Ni, S.B. Sinnott*, P.T. Mikulski, and J.A. Harrison, Physical

Review Letters 88, 205505 (4 pages) (2002).

179. “Ab-initio Calculations of Pristine and Doped Σ5 (310)/[001] ZrO2 Grain Boundaries”, Z.

Mao, S.B. Sinnott*, and E.C. Dickey, Journal of the American Ceramic Society 85, 1594-

1600 (2002).

180. “Effect of Surface Structure on the Results of C3H5+ Deposition on Polymers: Predictions

from Molecular Dynamics Simulations”, I. Jang, R. Phillips and S.B. Sinnott*, Journal of

Applied Physics 92, 3363-3367 (2002).

181. “Molecular Dynamics Simulations of Thin Film Nucleation through Molecular Cluster Beam

Deposition: Effect of Incident Angle”, Y. Hu and S.B. Sinnott*, Nuclear Instruments and

Methods in Physics Research B 195, 329-338 (2002).

182. “Computational Studies of Molecular Diffusion through Carbon Nanotube Membranes”, S.B.

Sinnott*, Z. Mao and K.-H. Lee, Computer Modeling in Engineering and Sciences 3, 575-

16

588 (2002). (invited article)

183. “Predictions of a Spiral Diffusion Path for Nonspherical Organic Molecules in Carbon

Nanotubes”, Z. Mao and S.B. Sinnott*, Physical Review Letters 89, 278301 (2002).

184. “Comparison of Growth of Hydrocarbon Thin Films by Molecular-Beam and Cluster-Beam

Deposition: Atomistic Simulations”, T.A. Plaisted, B. Ni, J.D. Zahrt and S.B. Sinnott*, Thin

Solid Films 381, 73-83 (2001).

185. “Hydrocarbon Thin Films Produced From Adamantine-Diamond Surface Deposition:

Molecular Dynamics Simulations”, T.A. Plaisted and S.B. Sinnott*, Journal of Vacuum

Science and Technology A 19, 262-266 (2001).

186. “Tribological Properties of Carbon Nanotube Bundles Predicted from Atomistic

Simulations”, B. Ni and S.B. Sinnott*, Surface Science 487, 87-96 (2001).

187. “Separation of Organic Molecular Mixtures in Carbon Nanotubes and Bundles: Molecular

Dynamics Simulations”, Z. Mao and S.B. Sinnott*, Journal of Physical Chemistry B 105,

6916-6924 (2001).

188. “Sorption of Butane on Carbon Multiwall Nanotubes at Room Temperature”, J. Hilding, E.A.

Grulke*, S.B. Sinnott, D. Qian, R. Andrews and M. Jagtoyen, Langmuir 17, 7540-7544

(2001).

189. “A Combined Computational and Experimental Study of Ion Bombardment of Carbon

Nanotube Bundles”, B. Ni, R. Andrews, D. Jacques, D. Qian, M.B.J. Wijesundara, Y. Choi,

L. Hanley, and S.B. Sinnott*, Journal of Physical Chemistry B 105, 12719-12725 (2001).

190. “Preferred crystallographic orientation relationships of nickel films deposited on (100) cubic-

zirconia substrates”, E.C. Dickey*, Y. Ma, Bagiyono, G.D. Lian, S.B. Sinnott, T. Wagner,

Thin Solid Films, 372, 37-44 (2000). Erratum 384, 307 (2001).

191. “Effects of Unique Ion Chemistry on Thin-Film Growth by Plasma-Surface Interactions”,

M.B.J. Wijesundara, L. Hanley*, B. Ni and S.B. Sinnott, Proceedings of the National

Academy of Science, USA 97 23-27 (2000).

192. “A Computational Study of Molecular Diffusion and Dynamic Flow Through Carbon

Nanotubes”, Z. Mao and S.B. Sinnott*, Journal of Physical Chemistry B 104, 4618-4624

(2000).

193. “Ab-Initio Calculations of Rigid-Body Displacements at the Σ5 (210) Tilt Grain Boundary in

TiO2”, S.B. Sinnott*, R.F. Wood, and S.J. Pennycook, Physical Review B 61, 15645-15648

(2000).

194. “Chemical Functionalization of Carbon Nanotubes Through Energetic Radical Collisions”,

B. Ni and S.B. Sinnott*, Physical Review B 61, R16343-R16346 (2000).

195. “Quantum Effects in Metallic Overlayer Epitaxy”, S.B. Sinnott*, R.F. Wood, J.-H. Cho, and

Z. Zhang, Japanese Journal of Applied Physics 39, 4302-4306 (2000).

196. “Effect of Polyatomic Ion Structure on Thin-Film Growth: Experiment and Molecular

Dynamics Simulations”, M.B.J. Wijesundara, Y. Ji, B. Ni, S.B. Sinnott*, and L. Hanley*,

Journal of Applied Physics 88, 5004-5016 (2000).

17

197. “Effect of Surface Reactivity on the Nucleation of Hydrocarbon Thin Films Through

Molecular-Cluster Beam Deposition”, L. Qi, W.L. Young and S.B. Sinnott*, Surface

Science 426, 83-91 (1999).

198. “Molecular Dynamics Simulations of the Filling and Decorating of Carbon Nanotubules”, Z.

Mao, A. Garg and S.B. Sinnott*, Nanotechnology 10, 273-277 (1999). Erratum 10, 473

(1999).

199. “Molecular Dynamics of Carbon Nanotubule Proximal Probe Tip-Surface Contacts”, A. Garg

and S. B. Sinnott*, Physical Review B 60, 13786-13791 (1999).

200. “Model of Carbon Nanotube Growth Through Chemical Vapor Deposition”, S.B. Sinnott*,

R. Andrews, D. Quan, A.M. Rao, Z. Mao, E.C. Dickey and F. Derbyshire, Chemical Physics

Letters 315, 25-39 (1999).

201. “Mechanical Properties of Nanotubule Fibers and Composites Determined From Theoretical

Calculations and Simulations”, S.B. Sinnott*, O.A. Shenderova, C.T. White, D.W. Brenner,

Carbon 36, 1-9 (1998). Erratum 37, 347 (1999).

202. “Generation of 3D Hydrocarbon Thin Films via Organic Molecular Cluster Collisions”, L. Qi

and S.B. Sinnott*, Surface Science 398, 195-202 (1998).

203. “Effect of Cluster Size on the Reactivity of Organic Molecular Clusters: Atomistic

Simulations”, L. Qi and S.B. Sinnott*, Nuclear Instruments and Methods in Physics

Research B 140, 39-46 (1998).

204. “Atomistic Simulations of Organic Thin Film Deposition Via Hyperthermal Velocity

Impacts”, L. Qi and S.B. Sinnott*, Journal of Vacuum Science and Technology A 16, 1293-

1296 (1998).

205. “Virtual Design and Analysis of Nanometer-Scale Sensor and Device Components”, D.W.

Brenner*, J.D. Schall, J.P. Mewkill, O.A. Shenderova, and S.B. Sinnott, Journal of the

British Interplanetary Society 51, 137-144 (1998).

206. “Interactions of Carbon-Nanotubule Proximal Probe Tips with Diamond and Graphene”, A.

Garg, J. Han and S.B. Sinnott*, Physical Review Letters 81, 2260-2264 (1998).

207. “Effect of chemical functionalization on the mechanical properties of carbon nanotubes”, A.

Garg and S.B. Sinnott*, Chemical Physics Letters 295, 273-278 (1998).

208. “Atomistic Simulations of the Nanometer-Scale Indentation of Thin Films”, S.B. Sinnott*,

R.J. Colton, C.T. White, O.A. Shenderova, D.W. Brenner, and J.A. Harrison, Journal of

Vacuum Science and Technology A 15, 936-940 (1997).

209. “Polymerization Via Cluster-Solid Surface Impacts: Molecular Dynamics Simulations”, L.

Qi and S.B. Sinnott*, Journal of Physical Chemistry B 101, 6883-6890 (1997).

210. “Simulated Engineering of Nanostructures”, D.W. Brenner*, S.B. Sinnott, J.A. Harrison and

O.A. Shenderova, Nanotechnology 7,1-7 (1996).

211. “Surface Patterning by Atomically-Controlled Chemical Forces: Molecular Dynamics

Simulations”, S.B. Sinnott*, R.J. Colton, C.T. White, and D.W. Brenner, Surface Science

316, L1055-L1060 (1994).

18

212. “Chemistry and Phase Transitions from Hypervelocity Impacts”, C.T. White*, S.B. Sinnott,

J. W. Mintmire, D.W. Brenner and D.H. Robertson, International Journal of Quantum

Chemistry 28, 128-137 (1994).

213. “Exploration of Two-Body Approximations to the Kinetic-Exchange-Correlation Energy”, S.

B. Sinnott, C.L. Kelchner and A.E. DePristo*, Journal of Chemical Physics 99, 1816-1823

(1993).

214. “Density Functional Study of the Bonding in Small Silicon Clusters”, R. Fournier, S.B.

Sinnott and A.E. DePristo*, Journal of Chemical Physics 97, 4149-4161 (1992). Erratum 98,

9222 (1993).

215. “Corrected Effective-Medium Study of Metal-Surface Relaxation”, S.B. Sinnott, M.S. Stave,

T.J. Raeker and A.E. DePristo*, Physical Review B 44, 8927-8941 (1991).

REFEREED CONFERENCE PROCEEDINGS

1. “Interactions of Defects and Domain Walls in LiNbO3 – Insights from Simulation”, H. Xu, D.

W. Lee, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot*, IOP Conference Series:

Materials Science and Engineering 15, 012003 (2010).

2. “Morphology of Polythiophene Films Produced via Surface Polymerization by Ion-Assisted

Deposition: A Combined Experimental and Computational Study”, S. Tepavcevic, W.-D. Hsu,

S. Sinnott and L. Hanley, in Conjugated Organic Materials -- Synthesis, Structure, Device, and

Applications, edited by Z. Bao, A.B. Chwang, L. Loo, R.A. Segalman (Mater. Res. Soc. Symp.

Proc. 937E, Warrendale, PA, 2006), Paper number 0937-M03-19.

3. “Charged Defect Formation Energies in TiO2 Using the Supercell Approximation”, J. He,

M.W. Finnis, E.C. Dickey, and S.B. Sinnott*, Advances in Science and Technology 45, 1-8

(2006).

4. “Atomic Scale Analysis of Cubic Zirconia Grain Boundaries”, E.C. Dickey*, X. Fan, M. Yong,

S.B. Sinnott and S.J. Pennycook, MRS Symposia Proceedings No. 589, (Materials Research

Society, Pittsburgh, PA, 2001), pp.323-328.

5. “Chemical Functionalization and Modification of Carbon Nanotubes through Ion

Bombardment”, B. Ni and S.B. Sinnott*, Applications of Accelerators in Research and

Industry: Proceedings of the Sixteenth International Conference, AIP Conference Proceedings

576 (American Institute of Physics Press, Melville, NY, 2001), pp. 959-962.

6. “Polyethylene Thin-Film Growth Via Cluster-Surface Collisions”, T.A. Plaisted, J.D. Zahrt,

W.L. Young, L. Qi and S.B. Sinnott*, Applications of Accelerators in Research and Industry:

Proceedings of the Fifteenth International Conference, AIP Conference Proceedings 475

(American Institute of Physics Press, Woodbury, NY, 1999), pp. 387-390.

7. “Mechanical and Tribological Properties of Carbon Nanotubes Investigated with Atomistic

Simulations”, B. Ni and S.B. Sinnott*, in Nanotubes and Related Materials, MRS Proceedings

No. 633 (Materials Research Society, Pittsburgh, PA, 2001), pp. A17.3.1-A17.3.5.

8. “Use of empirical many-body potentials in the simulation of cluster impacts on surfaces”, L. Qi

19

and S.B. Sinnott*, Applications of Accelerators in Research and Industry: Proceedings of the

Fourteenth International Conference, AIP Conference Proceedings 392 (American Institute of

Physics Press, Woodbury, NY, 1997), pp. 487-490.

9. “Thin Film Growth as a Result of Cluster-Surface Collisions: Computational Simulations”, L.

Qi and S.B. Sinnott*, in Thin Films-Structure and Morphology, Eds. R. C. Commarata, E.H.

Chason, T.L. Einstein and E.D. Williams, MRS Symposia Proceedings No. 441 (Materials

Research Society, Pittsburgh, PA, 1997), pp. 515-520.

10. “Properties of Novel Fullerene Tubule Structures: A Computational Study”, S.B. Sinnott*, C.T.

White and D.W. Brenner, in Science and Technology of Fullerene Materials, Eds. P. Bernier,

D.S. Bethune, L.Y. Chiang, T.W. Ebbesen, R.M. Metzger and J.W. Mintmire, MRS Symposia

Proceedings No. 359 (Materials Research Society, Pittsburgh, PA, 1995), pp. 241-246.

NON-REFEREED CONFERENCE PROCEEDINGS

1. “Molecular dynamics simulation of metal oxide growth on SiTiO3”, J.L. Wohlwend, C.N.

Boswell-Koller, S.R. Phillpot, and S.B. Sinnott, Proceedings of SPIE Photonics West in San

Francisco, California, January 23-28, 2010.

2. “Atomic-scale Friction Research and Education Synergy Hub”, S.B. Sinnott, J.A.B. Fortes,

E.W. Bucholz, and A.M. Matsunaga, Proceedings of 2009 NSF Engineering Research and

Innovation Conference in Honolulu, Hawaii, June 22-25, 2009.

3. “Effect of Sliding Rate on Friction in Polytetrafluoroethylene (PTFE)”, P.R. Barry, I. Jang,

S.B. Sinnott, and S.R. Phillpot*, Proceedings of the Third International Conference on

Multiscale Materials Modeling, Freiburg, Germany, September 18-22, 2006.

4. “Near Infrared Display Materials”, P.H. Holloway*, M. Davidson, N. Shepherd, A. Kale, W.

Glass, B. Harrison, T. Foley, J. Reynolds, K. Schanze, J. Boncella, S. Sinnott and D. Norton,

Proceedings of Conference 5080 on Cockpit Displays X, Orlando, Florida, April 21-25, 2003

(SPIE, Bellingham, WA, 2003).

5. “Molecular Dynamics Predictions for Chemical Modification of ‘Nanopeapods’ via Ion Beam

Deposition”, Y. Hu, D.L. Irving, and S.B. Sinnott*, Published on CDROM titled 2003 Third

IEEE Conference on Nanotechnology, IEEE-NANO 2003 Proceedings, San Francisco,

California, August 12-14, 2003.

6. “Computational Study of the Non-Equilibrium Flow of Gases through Carbon Nanotubes”, K.-

H. Lee and S.B. Sinnott*, Published on CDROM titled 2003 Third IEEE Conference on

Nanotechnology, IEEE-NANO 2003 Proceedings, San Francisco, California, August 12-14,

2003.

7. “Computational Methods in Designing Ceramic Materials: Carbon Nanotubes”, S.B. Sinnott*,

A. Garg, B. Ni and Y. Hu in Proceedings of CIMTEC 2002, 10th International Ceramics

Congress and 3rd Forum on New Materials, Part A, Section A-Fundamentals of Structure,

Property, Reaction, and Unit Processes of Advanced Ceramic Systems, Ed. P. Vincenzini,

(Florence, Italy, July 14-18, 2002), pp. 147-158.

20

8. “Molecular Dynamics Simulations of the Modification of Carbon Nanotubes by Ion Beam

Deposition”, Y. Hu and S.B. Sinnott*, in Chapter 14 of the Proceedings of the 2002

International Conference on Computational Engineering & Sciences (ICES’02), Ed. S.N. Atluri

and D.W. Pepper, published on CDROM titled Advances in Computational Engineering &

Sciences by Tech Science Press, (Reno, Nevada, July 31-August 2, 2002).

BOOK CHAPTERS

1. “Charge Transfer Potentials”, Y.-T. Cheng, T. Liang, S.R. Phillpot, and S. B. Sinnott, Chapter

7 in Computational Catalysis, Ed. by A. Asthagiri and M. Janik (Royal Society of Chemistry,

2013), pp. 240-266.

2. “Computer Simulations of Nanometer-Scale Indentation and Friction”, S.B. Sinnott*, S.-J.

Heo, D.W. Brenner, J.A. Harrison, and D.L. Irving, Chapter 31 in the Springer Handbook on

Nanotechnology, 3rd Edition, Ed. by B. Bhushan (Springer-Verlag, Heidelberg, Germany,

2010), pp. 955-1002.

3. “Computer Simulations of Nanometer-Scale Indentation and Friction”, S.B. Sinnott*, S.-J.

Heo, D.W. Brenner, and J.A. Harrison, Chapter 13 in the Springer Handbook on

Nanotechnology, 2nd Edition, Ed. by B. Bhushan (Springer-Verlag, Heidelberg, Germany,

2007), pp. 1051-1106.

4. “Computational Studies of Nanometer Scale Systems”, D.L. Irving, S.B. Sinnott*, Handbook

of Computational Nanotechnology, Ed. M. Rieth and Wolfram Schommers (American

Scientific Publishers, Stevens Ranch, California, 2006), Volume 8, Chapter 1, pp.1-42.

5. “Carbon Nanotubes as Nanoelectromechanical Systems Components”, S.B. Sinnott* and N.

Aluru, Chapter 13 in Carbon Nanotechnology: Recent Developments in Chemistry, Physics,

Materials Science and Device Applications, Ed. by L. Dai (Elsevier B.V., Amsterdam, The

Netherlands, 2006), pp. 361-488.

6. “Computational Modeling of Nanometer-Scale Tribology”, S.-J. Heo, S.B. Sinnott*, D.W.

Brenner, and J.A. Harrison, Chapter 13 in Nanotribology and Nanomechanics: An Introduction,

Ed. by B. Bhushan (Springer-Verlag, Heidelberg, Germany, 2005) pp. 623-691.

7. “Modeling Condensed-Phase Chemistry with Analytic Potentials: Application to Hydrocarbon

Cluster Dynamics”, S.B. Sinnott, L. Qi, O.A. Shenderova, D.W. Brenner*, in Chapter 1 of

Volume IV of ADVANCES IN CLASSICAL TRAJECTORY METHODS, Molecular

Dynamics of Clusters, Surfaces, Liquids, and Interfaces, Ed. W. Hase (JAI Press, Inc.,

Stamford, CT, 1999), pp. 1-26.

8. “Theory of Atomic-Scale Friction”, S.B. Sinnott*, Chapter 12 in Volume 2 of Handbook of

Nanostructured Materials and Nanotechnology, Ed. H. Nalwa, (Academic Press, San Diego,

CA, 2000), pp. 571-618. (The Handbook of Nanostructured Materials and Nanotechnology,

Volumes 1-5, received the 1999 Award of Excellence in Engineering Handbooks from the

Association of American Publishers).

9. "Molecular Dynamics Simulation of Atomic-Scale Adhesion, Deformation, Friction, and

Modification of Diamond Surfaces", J.A. Harrison*, S.B. Sinnott, C.T. White, D.W. Brenner

21

and R.J. Colton, H.-J. Guentherodt et al. (Eds.), Forces in Scanning Probe Methods (Kluwer

Academic Publishers, The Netherlands, 1995), pp.175-181.

PUBLISHED REVIEWS

1. “Voids in Materials: From Unavoidable Defects to Designed Cellular Materials by Gary M.

Gladysz and Krishan K. Chawla”, S.B. Sinnott*, MRS Bulletin 40, April issue, p. 187 (2015).

2. “Computational Materials Science: Fundamentals to Applications by Richard LeSar”, S.B.

Sinnott*, Physics Today 67, issue 11, p. 52 (2014).

3. “Axum Version 5.0 for Windows”, S.B. Sinnott*, Journal of the American Chemical Society

119, 9588-9589 (1997).

susan b. sinnott publications...1 susan b. sinnott department of materials science and engineering...

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