Session Index

Session E5: First-Principles & Molecular Dynamics Calculations II

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Abstracts
Chair: Thomas Sewell, Los Alamos National Laboratory
Room: Hyatt Regency Constellation F


Monday, August 1, 2005
3:30PM - 3:45PM

 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

 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

 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

 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

 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

 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

 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

 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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