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Title: Materials modeling efforts at LANL


This briefing describes some the materials theory, modeling and simulation capability at Los Alamos National Laboratory.

 [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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DOE Contract Number:
Resource Type:
Technical Report
Country of Publication:
United States
36 MATERIALS SCIENCE; Material Science

Citation Formats

Kress, Joel David, and Capolungo, Laurent. Materials modeling efforts at LANL. United States: N. p., 2017. Web. doi:10.2172/1374302.
Kress, Joel David, & Capolungo, Laurent. Materials modeling efforts at LANL. United States. doi:10.2172/1374302.
Kress, Joel David, and Capolungo, Laurent. 2017. "Materials modeling efforts at LANL". United States. doi:10.2172/1374302.
title = {Materials modeling efforts at LANL},
author = {Kress, Joel David and Capolungo, Laurent},
abstractNote = {This briefing describes some the materials theory, modeling and simulation capability at Los Alamos National Laboratory.},
doi = {10.2172/1374302},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2017,
month = 8

Technical Report:

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  • Overview of this presentation is: (1) pulsed histogram analysis, (2) creation of SPNS, (3) use of SPNS for modeling pulsed neutron data, (4) creation of MUDI, (5) calculated accidentals correction using GUAM + MUDI, (6) background subtraction analysis, and (7) current/figure work with MCNP.
  • Los Alamos National Laboratory (LANL) is currently working on 3 new production applications, VPC, xRage, and Pagosa. VPIC was designed to be a 3D relativist, electromagnetic Particle-In-Cell code for plasma simulation. xRage, a 3D AMR mesh amd multi physics hydro code. Pagosa, is a 3D structured mesh and multi physics hydro code.
  • A pressure dependent kinetic mechanism for propane oxidation is developed and compared to experimental data from a high pressure flow reactor. The experiment conditions range from 10-15 atm, 650-800 K, and were performed at a residence time of 200 microseconds for propane-air mixtures at an equivalence ratio of 0.4. The experimental results include data on negative temperature coefficient (NTC) behavior, where the chemistry describing this phenomena is considered critical in understanding automotive engine knock and cool flame oscillations. Results of the numerical model are compared to a spectrum of stable species profiles sampled from the flow reactor. Rate constants andmore » product channels for the reaction of propyl radicals, hydroperoxy-propyl radicals and important isomers with O2 were estimated using thermodynamic properties, with multifrequency quantum Kassel Theory for k(E) coupled with modified strong collision analysis for fall-off. Results of the chemical kinetic model show an NTC region over nearly the same temperature regime as observed in the experiments. The model simulates properly the production of many of the major and minor species observed in the experiments. Numerical simulations show many of the key reactions involving propylperoxy radicals are in partial equilibrium at 10-15 atm. This indicates that their relative concentrations are controlled by a combination of thermochemistry and rate of minor reaction channels (bleed reactions) rather than primary reaction rates. Major reactions in partial equilibrium include C3H7 + O2 = C3H7O2, C.3H6OOH = C3H6 + HO2 and C.3H6OOH + O2 = O2C3H6OOH. This suggests that thermodynamic parameters of the oxygenated species, which govern equilibrium concentrations, are important. The modeling results show propyl radical and hydroperoxy-propyl radicals reaction with O2 proceeds, primarily, through thermalized adducts, not chemically activated channels.« less