Title of article
New force-field parameters for molecular simulations of s-triazine and cyanurate-containing systems. 2—Application and comparison with different simulation methods
Author/Authors
Allington، نويسنده , , R.D and Attwood، نويسنده , , D and Hamerton، نويسنده , , I and Hay، نويسنده , , J.N. and Howlin، نويسنده , , B.J، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2003
Pages
7
From page
793
To page
799
Abstract
The efficiency of new force-field parameters for triazines derived from analysis of crystal data of cyanurates (described previously) is demonstrated. A comparison of the molecular mechanics results with semi-empirical and ab initio methods is presented and the molecular mechanics approach is shown to give acceptable results for a fraction of the computational effort of the molecular orbital methods.
Keywords
Force-field parameters , molecular simulations , Cyanate Esters
Journal title
Polymer
Serial Year
2003
Journal title
Polymer
Record number
1719114
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