摘要
纳米粒子环境行为的研究方兴未艾,而实验研究往往不能全面解释其反应过程和机制,并存在时间-成本-效益等问题。近年应用分子模拟方法研究物质微观运动得到快速发展,其在揭示微观反应机制的优越性是对实验的有力补充。本文概述了国内外应用分子模拟研究纳米粒子环境行为的进展,包括大气中纳米粒子的形成过程、在水相中的团聚/分散和吸附行为、在生物相中与生物大分子间相互作用;总结了研究纳米粒子环境行为的常用分子模拟方法,并进一步展望了应用分子模拟方法研究纳米粒子环境行为的发展方向。
Studies on environmental behaviors of nanoparticles are unfolding. However, because of time-costbenefit issues, experimental studies often fail to fully explain the process and mechanism. In recent years, using molecular simulation methods to investigate the microscopic movement of matters has been rapidly developed. Moreover, the superiority of molecular simulation methods in revealing the microscopic reaction mechanism is a powerful supplement to experimental studies. This work overviewed the progress of domestic and foreign molecular simulation studies on the environmental behaviors of nanoparticles, including the formation process of nanoparticles in the atmosphere, agglomeration/dispersion and adsorption behaviors in the aqueous phase, and interactions with biological macromolecules in organisms; The commonly used molecular simulation methods for studying the environmental behaviors of nanoparticles were summarized, and the development direction of applying molecular simulation methods for studying the environmental behaviors of nanoparticles further prospected.
作者
亢灵
王壮
王瑟
方昊
KANG Ling;WANG Zhuang;WANG Se;FANG Hao(School of Environmental Science and Engineering,Nanjing University of Information Science and Technology,Nanjing 210044,Jiangsu,China)
出处
《计算机与应用化学》
CAS
北大核心
2018年第7期596-604,共9页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(41601519
21407080)
江苏省自然科学基金(BK20150891)
关键词
分子模拟
纳米粒子
环境行为
进展与方向
Molecular simulation
Nanoparticles
Environmental behaviors
Progress and Direction
