Rice Betsy M, Larentzos James P, Byrd Edward F C, Weingarten N Scott
Energetic Materials Science Branch, Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States.
Engility Corporation, High Technology Services Group, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States.
J Chem Theory Comput. 2015 Feb 10;11(2):392-405. doi: 10.1021/ct5007899.
The Multiple Objective Evolutionary Strategies (MOES) algorithm was used to parametrize force fields having the form of the reactive models ReaxFF (van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396) and ReaxFF-lg (Liu, L.; Liu, Y.; Zybin, S. V.; Sun, H.; Goddard, W. A. J. Phys. Chem. A 2011, 115, 11016) in an attempt to produce equal or superior ambient state crystallographic structural results for cyclotrimethylene trinitramine (RDX). Promising candidates were then subjected to molecular dynamics simulations of five other well-known conventional energetic materials to assess the degree of transferability of the models. Two models generated through the MOES search were shown to have performance better than or as good as ReaxFF-lg in describing the six energetic systems modeled. This study shows that MOES is an effective and efficient method to develop complex force fields.
多目标进化策略（MOES）算法用于对具有反应性模型ReaxFF（范·杜因，A.C.T.；达斯古普塔，S.；洛兰特，F.；戈达德，W.A.《物理化学杂志A》2001年，105卷，9396页）和ReaxFF-lg（刘，L.；刘，Y.；齐宾，S.V.；孙，H.；戈达德，W.A.《物理化学杂志A》2011年，115卷，11016页）形式的力场进行参数化，试图为环三亚甲基三硝胺（RDX）产生同等或更优的环境态晶体学结构结果。然后，对有前景的候选模型进行了另外五种著名常规含能材料的分子动力学模拟，以评估模型的可转移性程度。通过MOES搜索生成的两个模型在描述所模拟的六个含能系统时，表现优于或等同于ReaxFF-lg。本研究表明，MOES是开发复杂力场的一种有效且高效的方法。
