Quantum-Informed Multiscale M&S for Energetic Materials

被引：11
|
作者：
Taylor, DeCarlos E. [1 ]
Rice, Betsy M. [1 ]
机构：
[1] Army Res Lab, Weap & Mat Res Directorate, Aberdeen, MD USA
来源：
ADVANCES IN QUANTUM CHEMISTRY, VOL 69 | 2014年 / 69卷
关键词：
DENSITY-FUNCTIONAL-THEORY; MOLECULAR-DYNAMICS SIMULATIONS; EQUATION-OF-STATE; ANISOTROPIC CONSTITUTIVE RELATIONSHIPS; DISSIPATIVE PARTICLE DYNAMICS; CRYSTAL-STRUCTURE PREDICTION; COUPLED-CLUSTER SINGLES; HIGH-PRESSURE BEHAVIOR; REACTIVE FORCE-FIELD; COARSE-GRAINED MODEL;
D O I：
10.1016/B978-0-12-800345-9.00005-2
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A nonempirical, physics-based modeling and simulation (M&S) capability for energetic materials can only be obtained within a multiscale M&S framework that has a quantum mechanical foundation. In this chapter, quantum mechanical methods and applications to investigate these challenging materials will be given, along with descriptions of how these can be used to enable a quantum-informed multiscale M&S capability for energetic materials. Current capability gaps will be presented, along with suggestions for research advances needed to address these deficiencies.
引用
收藏
页码：171 / 219
页数：49
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