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About SRNL - Directorates

Science and Technology

John Marra
Associate Laboratory Director

Computational Sciences
Mary Harris

SRNL’s Computational Sciences Directorate provides simulation-based engineering and science services, which are a key component of SRNL’s core competencies in Nuclear Materials Processing and Disposition; Nuclear Materials Detection, Characterization and Assessment; Environmental Remediation and Risk Reduction; and Tritium Science and Technology.  Cross-disciplinary teams of engineers, scientists, and statisticians apply state-of-the-art modeling tools and advanced computing hardware and software to meet a wide array of customer needs throughout the Department of Energy complex and international arenas.

Areas of expertise include:

  • Computational engineering
  • Fluid dynamics and heat transfer
  • Structural and coupled multi-physics analysis
  • Radiation transport modeling
  • Chemical process modeling
  • Flowsheet and systems modeling for nuclear materials processing, hydrogen production, carbon capture, and biofuels
  • Computational chemistry
  • Nuclear materials resonance and x-ray diffraction structure validation
  • Structural stability and kinetic processes
  • Chemical reaction and molecular design
  • Applied statistics
  • Material control and accountability
  • Statistical sampling and process qualification
  • Uncertainty, simulations and statistical forensics
  • Environmental modeling
  • Groundwater/geochemical modeling
  • Performance assessment
  • Risk assessment

Computing Hardware includes:

  • Red Hat 6.0 Linux OS
  • Linux compute nodes (1500 cores, 35TB mem)
  • 10 Gbit connectivity HPC file servers
  • 200 TB JetStor RAID with Tivoli backup
  • MOAB/PBS scheduling queuing systems
  • 6 graphical processing units

Software includes:

  • Abaqus –
  • Materials Studio –
  • ANSYS –
  • AspenONE –
  • COMSOL –
  • ExtendSim –
  • FLUENT –
  • GoldSim –
  • Gaussian –
  • JMP –
  • Mathematica –
  • MATLAB –
  • Patran –
  • PORFLOW –
  • R –
  • SAS –
  • SCALE –
  • TeraChem –
  • WinBUGS

Computational Sciences also provides Cyber Security program leadership for SRNL’s unique information systems and meet current dynamic Cyber Security demands and requirements for SRNL.  This includes Project Management, Monitoring, Audit Preparation, addressing emergent Regulatory Requirements and overall Program Implementation for SRNL’s unique systems such as Weather Mapping, Modeling and Simulation, Laboratory Instrumentation, Scientific Computing, High Performance Computing and Work for Others computing resources.

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