2005 14th APS Topical Conference on Shock Compression of Condensed Matter
Sunday–Friday, July 31–August 5 2005;
Baltimore, MD
Session Index
Session E5: First-Principles & Molecular Dynamics Calculations II
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Chair: Thomas Sewell, Los Alamos National Laboratory
Room: Hyatt Regency Constellation F
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Monday, August 1, 2005
3:30PM - 3:45PM
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E5.00001: Atomistic-scale simulations of energetic materials with ReaxFF reactive force fields
W.A. Goddard III, S.V. Zybin, A.C. van Duin, L. Zhang, S. Dasgupta, S-P. Han, A. Strachan
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Monday, August 1, 2005
3:45PM - 4:00PM
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E5.00002: Comparative study of energetic materials by classical interatomic potential ReaxFF and first-principles density functional theory
Ivan Oleynik, Sergey Zybin, L. Zhang, William Goddard
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Monday, August 1, 2005
4:00PM - 4:15PM
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E5.00003: Shock induced decomposition and sensitivity of energetic materials by ReaxFF molecular dynamics
S.V. Zybin, L. Zhang, A.C. van Duin, S. Dasgupta, W.A. Goddard III
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Monday, August 1, 2005
4:15PM - 4:30PM
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E5.00004: Thermal decomposition of energetic materials by ReaxFF reactive molecular dynamics
L. Zhang, S.V. Zybin, A.C. van Duin, S. Dasgupta, W.A. Goddard III
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Monday, August 1, 2005
4:30PM - 4:45PM
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E5.00005: Thermal Decomposition of TATB at Extreme Conditions
Riad Manaa, Laurence Fried
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Monday, August 1, 2005
4:45PM - 5:00PM
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E5.00006: Shock-Wave Propagation Study in Fe2O3+Al Energetic Nanocomposites Using Classical Molecular Dynamics Simulations
Vikas Tomar, Min Zhou
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Monday, August 1, 2005
5:00PM - 5:15PM
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E5.00007: Equation of State of 1,1-diamino-2,2-dinitroethylene from First Principles
Frank Zerilli, Maija Kuklja
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Monday, August 1, 2005
5:15PM - 5:30PM
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E5.00008: The atomic and electronic structure of defects in 1,1-diamino-2,2-dinitroethylene
Maija Kuklja, Sergey Rashkeev, Frank Zerilli
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