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PRODUCTS ON MARKETPLACES – SWO
Software for modelling catalytic materials and chemical processes at the molecular and mesoscopic scales:
current status and broader vision
Michail StamatakisUniversity College London (UCL)
EMMC IntOP2018
Stan van GisbergenSoftware for Chemistry & Materials (SCM)
Tuesday, November 6, 2018
Catalysis & Chemical Reaction Engineering1
1 Freedonia, World Catalysts - Demand and Sales Forecasts, Market Share, Market Size, Market Leaders. (The Freedonia Group, Inc., 2014).
2 D. G. Vlachos and S. Caratzoulas. Chem. Eng. Sci. 65, 18 (2009); G. A. Olah, Angew. Chem. Int. Edit. 44, 2636 (2005).
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2011 2014 2018
14.716.3
20.6
Cata
lyst
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ket (
bln$
)
Year
• At the heart of chemical industry:1
Petroleum
Chemicals production
Energy generation
Food production …
• Tackling challenges in the energy, environmental and sustainability fields2
Biomass, methane, CO2 conversion
Emissions control …
Diffusion through the porous network of the catalytic pellet
Convection/diffusion of reactants towards (or products from) the surface of the pellet
Materials Design Aspects2
Adsorption and surface reactionson the catalytically active phase
Possible bulk phase reactions…
Materials modelling opportunities:• Property prediction• Materials discovery/engineering• Unit (reactor) & process design
Software Indispensable for Materials Modelling3
However, most of it is “trapped” in TRL of about 1-4…
Outline4
Zacros software application
• Kinetic Monte Carlo for reactions on heterogeneous catalysts
• Licensing via XIP portal developed at UCL
ADF Modelling Suite
• Molecular mechanics with ADF
• Experimenting with Marketplaces
Towards multi-equation modelling…
Outline5
Zacros software application
• Kinetic Monte Carlo for reactions on heterogeneous catalysts
• Licensing via XIP portal developed at UCL
ADF Modelling Suite
• Molecular mechanics with ADF
• Experimenting with Marketplaces
Towards multi-equation modelling…
Multiscale Computational Catalysis & Materials Science Lab
• Method and Software development.
Fundamental understanding of reactivity trends and prediction of catalytic performance of novel materials…
• Applications: emissions control, biomass reforming (HDO, coupling), methane activation. Materials of interest: pure metals, alloys, dichalcogenides, carbon-based materials.
http://zacros.org
Michail StamatakisAssociate Professor
in Chemical Engineering
The Kinetic Monte Carlo Approach7
reactants
products
Potential Energy Surface
Metal surface
CO(gas) + OH∗ COOH∗→←
1 M. Neurock and E. W. Hansen, Comput. Chem. Eng. 22, S1045 (1998); K. Reuter and M. Scheffler, Phys. Rev. Lett. 90: 046103 (2003); M. Stamatakis, J. Phys. Condens. Matter. 27: 013001 (2015).
2 J. A. Dumesic et al., The Microkinetics of Heterogeneous Catalysis. (American Chemical Society, 1993).
• Instead of simulating dynamics, KMC1 focuses on rare events
• Simulates reactions much faster than Molecular Dynamics
• Incorporates spatial information contrary to micro-kinetic models2
The Kinetic Monte Carlo Approach8
• Instead of simulating dynamics, KMC1 focuses on rare events
• Simulates reactions much faster than Molecular Dynamics
• Incorporates spatial information contrary to micro-kinetic models2
reactants
productstransition
state
‡
B
E‡k TB
rxnrxn
k T Qk eh Q
∆−
⋅⋅= κ ⋅ ⋅ ⋅
Metal surface
Potential Energy Surface
CO(gas) + OH∗ COOH∗→←
1 M. Neurock and E. W. Hansen, Comput. Chem. Eng. 22, S1045 (1998); K. Reuter and M. Scheffler, Phys. Rev. Lett. 90: 046103 (2003); M. Stamatakis, J. Phys. Condens. Matter, 27: 013001 (2015).
2 J. A. Dumesic et al., The Microkinetics of Heterogeneous Catalysis. (American Chemical Society, 1993).
Zacros: Modular Software Architecture9
General input(conditions,
KMC options)
Lattice generator
Reaction Mechanism Parser
O2** krxn
O*
O*
Energetics Parser
120o 3εGraph-Theoretical KMC
simulator
Catalytic activity & selectivity…Active sites &
pathways…
…from lower-level molecular-mechanics models
( ) ( ) ( )dPW P W P
dt ′ ′→ →′
′= ⋅ − ⋅ ∑ σ σ σ σσ
σσ σ
Marketing Approach10
http://zacros.org
• XIP licensing portal powered by e-lucid:– Licensing & transactions for anything from biological materials to software
– Customized licenses as well as approval and notification processes
– Keeps track of licences distributed
Licensing Approach and User Statistics11
Three types of licenses:
• Academic License (290 active)– Free of charge, prohibits modifications and re-selling
– Perpetual, covers future versions
– Fortran source code provided along with compilation scripts, test-suite, manual, and example input files.
• Commercial (1 current, 1 in progress)– As academic but with a fee…
• Commercial evaluation (5 granted)– 30-day demo/trial, free of charge
– Windows executable provided along with manual and examples.
Resources Made Available12
http://zacros.org
• Dedicated website (separate from XIP) providing information, tutorials and links to scientific publications
• Users can email administrator@zacros.org for support
Outline13
Zacros software application
• Kinetic Monte Carlo for reactions on heterogeneous catalysts
• Licensing via XIP portal developed at UCL
ADF Modelling Suite
• Molecular mechanics with ADF
• Experimenting with Marketplaces
Towards multi-equation modelling…
SCM: Company Profile14
Software for Chemistry & Materials (SCM) strong academic background
approximately 15 in-house developers
global academic developer network
research highlights: catalytic research, biochemical research, drug design, semiconductors, materials design, battery design, ...
several collaborations with European Research & Training Networks (QuasiNano, AutoCheMo, Fortissimo,…)
Amsterdam
Software for Reactive Materials Modelling16
Molecular DFT with ADF• All electrons, all elements, relativistic effects• Many spectroscopic properties + analysis
BAND AO-based• Polarizable 2D systems• Easy orbital & density analysis• NEGF: Charge and spin transport
DFTB: faster more approximate• Spectroscopy, reactivity, dynamics• NEGF: transmission, charge transport
ReaxFF: reactive MD large, complex systems• Monte Carlo methods to speed up time / equilibrium• New: eReaxFF for batteries / Redox reactions
COSMO-RS/COSMO-SAC/UNIFAC• Quick thermodynamic predictions fluids/gas
(Python) scripting and GUI for all modules
Customers: a diverse, global community17
Academic researchers & research institutions• “free” access to computing resources• ease of software access (teaching),
extra resources of interest• IP/data protection secondary• ranging from one-man groups to
whole universities (or countries!)
Commercial and industry• computing resources expensive• disused computing resources not
acceptable• IP/data protection crucial• ranging from small specialists to
largest chemical companies
the cloud:a one-size-fits-all solution?
The FORTISSIMO Marketplace
Simulation-as-a-Service
HPC Platform-as-a-Service
HPC Infrastructure
Support Consultancy Business Container
Code Verification
Matchmaking Registry
• FORTISSIMO: permanent, simple & cost-effective access to hardware, software, and know-how for intensive simulations.
• On-demand, pay-per-use model (pre-pay also possible).
• Platform for solution providers to offer products and services.
19
Engagement with Fortissimo Marketplace20
• Case study with Albemarle and SCM demonstrating the low costs of Cloud-based-HPC on a pay-per-use basis
• Cost: half that of owning & maintaining a sufficiently powerful in-house system, representing a yearly saving of €38,000
Albemarle: a prototypical customer21
…as a company• chemical company: flame retardants, fluid catalytic cracking, ...• head quartered in Baton Rouge, Louisiana, USA• research and production sites in the USA, China, and Europe• 4260 employees, 2.869 billion $ revenue (2011)• long-term licensee of SCM (via modelling team at Dutch site)
as a fortissimo end user• experienced ADF user, unexperienced HPC user• limited to small local resources (and small-scale simulations)
(How) does access to cloud-resources change the game for them?
High-Performance Computing: the Classic Way22
fetch results/data
submit job
(supported) client setup, visualization
and analysis
Computing resources well-
defined hardware and software stack
• Problems:– user must install client-side software (and dependencies)
– interaction with computing resources highly formalized & non-portable
ADF Cloud Implementations on FORTISSIMO23
Cloud
fast, easy
ClientVNC client software
VNC server with custom extensions
ADFsimulation
environment
SURFsaraCartesius, GPU island
• fast remote access to ADF analysis & visualization
• tight integration with SURFsara’s resources
Cloud
fast, easy
Clientbrowser
SSL encryption, HTML5 technology,
VNC server
ADFsimulation
environment
Arbitrary computing resources (CPU, GPU, MIC)
• full ADF simulation environment in the browser
• deployment automated…“your private ADF cloud in 30 min”
New Business Model: Cooperation with HPC Providers
25
Advantages of HPC vs Generic Cloud Providers, for Material Modellers:• Better pricing options for intense, peak computing power demanded by HPC
applications (heavy “number crunching”, as opposed e.g. to running web services).
• Fewer technical limitations: scientific applications such as ours require fast interconnects, high bandwidth and low latency ⇒ better parallel scalability.
• (Typically) higher level of HPC expertise of support staff.
• Software in standard clouds is normally run in virtual machines, while HPC alternatives allow running software directly “on the metal” ⇒ more aggressive optimization, shorter run-times.
New Business Model: Benefits of Cloud Setup26
Benefits associated with using a HPC cloud:• In general, end-users of cloud services avoid hardware licenses or hardware
maintenance and upgrade costs, and have reduced up-front software license costs.
• The cloud-based HPC setup allows the industrial end user to easily scale up simulations and reach system sizes that would have demanded too long computation times with their in-house resources.
• Cloud computing vendors manage all of their customers on a single instance of the software, which allows to amortize costs over many customers and yields substantial economies of scale and skill.
• In our particular experiment, Albemarle’s area of expertise is in chemical engineering, not hardware and software deployment and maintenance. The company can cut significant costs by outsourcing the latter to HPC specialists.
…reduced costs, increased flexibility…
Outline27
Zacros software application
• Kinetic Monte Carlo for reactions on heterogeneous catalysts
• Licensing via XIP portal developed at UCL
ADF Modelling Suite
• Molecular mechanics with ADF
• Experimenting with Marketplaces
Towards multi-equation modelling…
Broader Vision – Future Developments…28
Mesoscopic Frameworks
Repositories, Marketplaces
Ab initio dataMolecular structuresBinding/activation energiesInteraction energiesVibrational frequencies
Coupling interfaces
KMC+metamodelsCoarse-grained mesosc. models
Kinetic data and ModelsCatalytic pathwaysActivation energiesReaction energies Pre-exponentials
Electronic/Atomistic Frameworks
Ab initio packagesTransition state finders
Continuum Frameworks
Design equationsComputational Fluid Dynamics
Reactor-scale ModelsReactor geometryCatalyst loadingActivity, selectivity, yieldEnergy consumption
Atom, Molecule (Å-nm) Catalytic Nanoparticle (nm) Pellet (μm-mm) Reactor (cm-m)
Coupling interfaces
Linking and coupling of software for multi-equation modelling of reactors
Deployment of solution to European Materials Modelling Marketplace
Integrated services: training, cloud computing resources, data repositories, …
Conclusions and Perspective29
• Simulation of reactive materials and catalytic processes requires high-quality software– Zacros is a popular “light-touch” commercialized academic code for
kinetic Monte Carlo simulations of catalysts with a growing userbase
– ADF Modelling Suite is a versatile framework for molecular mechanics with an established userbase
• Both software applications can benefit by engaging with Materials Modelling Marketplace(s)– Engagement with and marketing to broad userbase
– Cloud-based services that cut costs for the end-user
– Software coupling for marketing complete solutions
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