Validation Of A Reactive Force Field Included With An Open Source, Massively Parallel Code For Molecular Dynamics Simulations Of RDX

被引：0

作者：

Warrier, M. ^{[1
]}

Pahari, P. ^{[1
]}

Chaturvedi, S. ^{[1
]}

机构：

[1] BARC, Computat Anal Div, Visakhapatnam 530012, Andhra Pradesh, India

来源：

INTERNATIONAL CONFERENCE ON PHYSICS OF EMERGING FUNCTIONAL MATERIALS (PEFM-2010) | 2010年 / 1313卷

关键词：

Molecular Dynamics; Cyclotrimethylene trinitramine (RDX); Bulk Modulus; Vibration Spectra; REAXFF;

D O I：

暂无

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Molecular dynamics (MD) simulations of RDX is carried out using the ReaxFF force field supplied with the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). Validation of ReaxFF to model RDX is carried out by extracting the (i) crystal unit cell parameters, (ii) bulk modulus and (iii) thermal expansion coefficient and comparing with reported values from both experiments and simulations.

引用

页码：278 / 280

页数：3

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