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Los Alamos National Laboratory

Los Alamos National Laboratory

Delivering science and technology to protect our nation and promote world stability

Modeling and Simulation in the Chemical Sciences

Using modeling and simulation to enhance chemical sciences for nuclear forensics, remote sensing, and more.

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  • Kirk Rector
  • Physical Chemistry and Applied Spectroscopy
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  • Josh Smith
  • Chemistry Communications
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Modeling and simulation help us transform chemical data into meaningful information:

  • Develop remote-sensors that detect nuclear materials
  • Perform large- or small-scaled process modeling
  • Simulate new chemicals with tailored properties for diverse applications
  • Analyze chemical reaction rates for complex modeling needs
  • Examine chemical-sciences data and modeling for nuclear forensics
  • Analyze high explosive data and perform thermodynamic and kinetic modeling
  • Create algorithms that detect trace species in analytical chemistry data
Facilities and Resources
Accomplishments and Awards
  • Developed KIVA, a code used to analyze chemically reacting flows with sprays, which is present in spark-ignition diesel engines and gas turbines, automotive catalytic converters, fire-suppression systems, and pulsed detonation propulsion systems.
  • 2011 Licensing Award for KIVA
  • Worked with Proctor and Gamble on computer codes used for predictive modeling of behaviors ranging from rain falling through the air to coal slurry being transported through piping.
  • Developed CartaBlanca, a simulation software package that offers researchers modeling and simulation capabilities in a number of disciplines.
Key Personnel at the Lab
  • Joel Kress: Theoretical
  • Mark Schraad: Weapons physics
  • Hugh Selby: Nuclear and radiochemistry
Sponsors, Funding Sources, or Agencies
  • Department of Homeland Security
  • Department of Energy
  • Department of Defense

C.E. Starrett, J. Clérouin, V. Recoules, J.D. Kress, L.A. Collins, and D.E. Hanson, “Average atom transport properties for pure and mixed species in the hot and warm dense matter regimes,” Physics of Plasmas 19(10) (2012).

L.A. Collins, J.D. Kress, and D.E. Hanson, “Reflectivity of warm dense deuterium along the principal Hugoniot,” Physical Review B - Condensed Matter and Materials Physics 85(23) (2012).

D. Saumon, C.E. Starrett, J.D. Kress, and J. Clérouin, “The quantum hypernetted chain model of warm dense matter,” High Energy Density Physics 8(2), 150–153 (2012).

David S. Mebane, Curtis B. Storlie, Leslie M. Moore, K. Sham Bhat, Joel D. Kress, Daniel J. Fauth, and McMahan L. Gray, “The importance of transport processes in silica-supported, polyethyleneimine-impregnated CO2 sorbents,” AIChE 2012 - 2012 AIChE Annual Meeting, Conference Proceedings (2012).

J.D. Kress, James S. Cohen, D.P. Kilcrease, D.A. Horner, and L.A. Collins, “Orbital-free molecular dynamics simulations of transport properties in dense-plasma uranium,” High Energy Density Physics 7(3), 155–160 (2011).

David E. Hanson, Lee A. Collins, Joel D. Kress, and Michael P. Desjarlais, “Calculations of the thermal conductivity of national ignition facility target materials at temperatures near 10 eV and densities near 10 g/cc using finite-temperature quantum molecular dynamics,” Physics of Plasmas 18(8) (2011).

J.D. Kress, James S. Cohen, D.P. Kilcrease, D.A. Horner, and L.A. Collins, “Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium,” Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 83(2) (2011).

J.D. Kress, James S. Cohen, D.A. Horner, F. Lambert, and L.A. Collins, “Viscosity and mutual diffusion of deuterium-tritium mixtures in the warm-dense-matter regime,” Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 82(3) (2010).

D.A. Horner, J.D. Kress, and L.A. Collins, “Effects of metal impurities on the optical properties of polyethylene in the warm dense-matter regime,” Physical Review B - Condensed Matter and Materials Physics 81(21) (2010).

Michael R. Salazar, Joel D. Kress, J. Michael Lightfoot, Bobby G. Russell, Wayne A. Rodin, and Lorelei Woods, “Low-temperature oxidative degradation of PBX 9501 and its components determined via molecular weight analysis of the Poly[ester urethane] binder,” Polymer Degradation and Stability 94(12), 2231–2240 (2009).

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