HPC Utilization at Sasol Technology R&D

1. CHPC National Meeting, Cape Town, December 2013 HPC Utilization at Sasol Technology R&D Werner Janse van Rensburg

2. Fundamental Research at Sasol Technology R&D 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

3. 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 • Nanoparticlemorphology 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

4. 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

5. 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

6. 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

7. 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

8. THANK YOU