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The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study.

Abstract：

:The effect of crystal modifier 2,2',4,4',6,6'-hexanitrostillbene(HNS) on the reinforcement of crystalline 1,3,5-trinitrotoluene (TNT) was investigated by molecular simulation. The intermolecular interactions between HNS and TNT were revealed by quantum chemistry calculations in detail, strong attractive forces were found between HNS and TNT. The solid interface models of TNT/HNS along three crystalline directions were studied, the distance between HNS molecule and TNT system was narrowed after optimization; the mechanical properties were calculated, showing the mechanism of the reinforcement.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Qian W,Shu Y,Li H,Ma Q

doi

10.1007/s00894-014-2461-8

subject

Has Abstract

pub_date

2014-10-01 00:00:00

pages

2461

issue

10

eissn

1610-2940

issn

0948-5023

journal_volume

20

pub_type

杂志文章

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