HPC Utilization at Sasol Technology R&D

Werner Janse van Rensburg

CHPC National Meeting, Cape Town, December 2013

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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