摘要
复合材料是由至少两种不同性质的材料组成.基于此特点,高通量计算和多尺度模拟方法和理念,尤其适合于复合材料配方的理论设计.为此,我们研发了一个基于Materials Studio的支持复合材料配方设计的高通量计算和筛选的接口应用软件.目前该软件主要支持Materials Studio中的Amorphous Cell和Forcite Plus两个计算模块,通过模块接口的调用实现了高通量生成复合材料各种配方,以及基于分子动力学的高通量自动流程计算和筛选.与直接使用Materials Studio软件相比,该软件具有"一键式、自动流程、高通量筛选"等特点.目前该软件已经实现了微观尺度的基于分子动力学模块Forcite Plus的自动流程筛选.下一步我们将在此基础上,开发出介观尺度上使用耗散粒子动力学方法的Mesocite模块接口,实现跨尺度计算模拟和高通量自动流程筛选,开展环氧树脂基复合材料的配方设计.使用该软件的用户必须要有Materials Studio版权.
Composite materials are composed of at least two materials with different properties.Based on this feature,high-throughput material calculation and multi-scale simulation methods and concepts are particularly suitable for the theoretical design of composite material formulations.To this end,we have developed a high-throughput calculation and screening interface application software based on Materials Studio that supports composite material formulation design.At present,the software mainly supports two calculation modules,Amorphous Cell and Force Plus in Materials Studio.Through the call of the module interface,various formulas of high-throughput composite materials are realized,and highthroughput automatic process calculation and screening based on molecular dynamics.Compared with directly using Materials Studio software,this software has the characteristics of"one-click,automatic process,high-throughput screening"and so on.At present,the software has realized micro-scale automatic process screening based on the molecular dynamics module Forceite Plus.In the next step,we will develop a Mesocite module interface using dissipative particle dynamics method on the mesoscopic scale,realize cross-scale calculation simulation and high-throughput automatic process screening,and carry out formula design of epoxy resin matrix composite.Users must have Material Studio copyright to use this software.
作者
冯岳璐
王浩
杨小渝
靳凯
万萌
FENG Yue-Lu;WANG Hao;YANG Xiao-Yu;JIN Kai;WAN Meng(Computer Network Information Center,Chinese Academy of Sciences,Beijing 100190,China;School of Computer Science and Technology,University of Chinese Academy of Sciences,Beijing 100049,China;College of Materials Science and Technology,Nanjing University of Aeronautics and Astronautics,Nanjing 210016,China)
出处
《计算机系统应用》
2020年第11期104-113,共10页
Computer Systems & Applications
基金
国家重点研发计划(2016YFB0700501,2017YFB0701700,2017YFB0703301)
国家自然科学基金(11534012)
关键词
复合材料
配方设计
高通量材料计算
高通量计算筛选
材料基因工程
接口应用
composite materials
formulation design
high-throughput material calculation
high-throughput computational screening
material genetic engineering
interface application
作者简介
通讯作者:杨小渝,E-mail:kxy@cnic.cn
