HPC Utilization at Sasol Technology R&D Werner Janse van Rensburg CHPC National Meeting, Cape Town, December 2013
Dec 26, 2015
HPC Utilization at Sasol Technology R&D
Werner Janse van Rensburg
CHPC National Meeting, Cape Town, December 2013
2better together, one team – One Sasolcopyright reserved, 2013, department, company Copyright reserved, 2013, Sasol Technology
SASOL:
• Energy and Chemicals company making use of Coal and natural Gas feedstock
• Unique technology is based on Fischer-Tropsch Chemistry for CTL and GTL ventures(www.sasol.com)
• Sasol Technology R&D includes significant Fundamental Research component
Projects relying on High Performance Computing (HPC) applications:
• Quantum Mechanical Calculations (DFT) Heterogeneous Catalysis
• Computational Fluid Dynamics (CFD) Reactor Design
Fundamental Research at Sasol Technology R&D
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Sasol Technology R&D HPC Applications & Needs
• HPC instrumental as fundamental research component at Sasol Technology R&D
(1) Quantum Mechanical Calculations (DFT) – Computational Chemistry
• Mechanistic studies of elementary chemistry reactions
• Density Functional Theory (DFT) calculations on model catalyst surfaces
• Nanoparticle morphology studies
• Provides insight on atomistic level of relevant chemistry
• Provides basis for development of microkinetic models of catalytic processes
• Requires substantial computing resource (HPC) for viable research
TS CO2CO+O
0.27 eV 1.55 eV 1.25 eV
0.27
1.55
1.25
[0.30]
[1.25]
En
erg
y
Reaction Coordinate
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Sasol Technology R&D HPC Applications & Needs
• HPC instrumental as fundamental research component at Sasol Technology R&D
(2) Computational Fluid Dynamics (CFD)a
• Numerical methods and algorithms to study fluid (fluid-like) processes
• Also includes fluidization of solids and gas (air) flow
• Analysis of commercial scale reactors, internals and associated unit operations.
• Analysis and optimization of pilot plant reactor performance to assist in intensification and scale-up to commercial size.
• Reactor pre-design analysis; Typically to study multiphase transient flow problems
a Dr Robin Jordi
Indicative Reactor Geometry and Initial Velocity Detail
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HPC Challenges at Sasol Technology R&D
Internal:
• Appropriately Trained Employees
• Maintenance of internal HPC infrastructure
External, i.e. Sasol/CHPC partnership:
• Contract Agreements needs to be negotiated which has initial time component
• Compared to Sasol Umbrella Agreements with other public enterprises
• IP Rights Bill: Full Cost usage to be determined and agreed
• Involvement of Commercial & Legal divisions a prerequisite
• Industry Software Licensing Agreements unique for each software package
• Three-Way Negotiations necessary: Industry/CHPC/Software Vendor
• Different computational Resources required for different Applications
• Many simultaneous calculations vs single highly parallelized calculations
• Security important for accessing data and setting up groups to access data, i.e. IP aspects
• Connectivity Speed may be important depending on application
• For example, consideration of full cost usage of SANReN network
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Advantages of Sasol/CHPC Collaboration
Sasol:
• Open, friendly, professional and mutually respectful collaboration
• Significant throughput in project calculations realized for DFT applications
• High performance of parallel computing for CFD successfully demonstrated
• Operational vs Capital expense: Influence on budgeting strategy
• SA Tax Law allows 100-150% corporate tax rebates for fundamental research operational costs
• Pay as you use flexibility Cost is Usage dependent
• Focus on Practical Application rather than systems administration
• Systems administration CHPC Exclusive Function, but input welcomed for specialized software installations, etc.
• Hardware maintenance, Infrastructure, Upgrades, etc. performed by CHPC
CHPC:
• Demonstrated successful Industry Contract and usage
• Part of Business Model to allow 30% industrial CHPC utilization
• Win-Win result demonstrated
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Skills/Initiatives Required for HPC Utilization
• Trained Computational Chemistry individuals for Quantum Mechanical (e.g. DFT) applications
• Trained Computational Fluid Dynamics (CFD) personnel
• HPC systems administrator requirements
• Divorcing scientist/administrator functions for effective research
• Current Sasol/CHPC collaboration represents appropriate model
• Separation of research and systems administration functions
• Diversification of hardware resource access and availability security
THANK YOU