金纳米颗粒自组装过程中溶剂化效应的数值模拟  

Numerical Simulation of the Solvation Effect in the Self-assembly Process of Gold Nanoparticles

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作  者:陈颂佳 李玉秀 Chen Songjia;Li Yuxiu(School of Materials and Energy,Guangdong University of Technology,Guangzhou 510006,China)

机构地区:[1]广东工业大学材料与能源学院,广东广州510006

出  处:《广东化工》2022年第12期9-10,4,共3页Guangdong Chemical Industry

基  金:国家自然科学基金项目(51776043):纳米颗粒界面吸附及自组装非平衡动力学特性。

摘  要:自组装结构中颗粒之间的分离距离h对功能材料的应用起着至关重要的作用,是决定材料性能的关键因素,而胶体颗粒之间相互作用的可调性为调控颗粒的分离距离h提供了机遇。本文采用分子动力学模拟方法,建立两个直径为1nm的球形Au纳米颗粒在水溶液中全原子动力学模型,发现了亚纳米级分离距离h的200ps的弛豫过程,并研究了颗粒间局部水分子的数密度、扩散系数,并将体相的水特性与其比较,最后分析了聚合和弛豫过程的起因。The separation distance h between particles in the self-assembled structure plays a vital role in the application of functional materials and is a key factor in determining the material performance.The tunability of the interaction between colloidal particles provides an opportunity to control the separation distance h of the particles.In this paper,molecular dynamics simulation methods are used to establish an all-atom dynamic model of two spherical Au nanoparticles with a diameter of 1 nm in aqueous solution.The relaxation process of 200 ps with a sub-nanometer separation distance h is discovered,and the local water between the particles is studied.The density and diffusion coefficient of the molecules are compared with the water characteristics of the bulk phase.Finally,the causes of aggregation and relaxation are analyzed.

关 键 词:纳米颗粒自组装 动力学条件 全原子模型 分子动力学模拟 水模型 

分 类 号:O359.1[理学—流体力学] O301[理学—力学]

 

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