CIESC Journal ›› 2011, Vol. 62 ›› Issue (2): 295-300.

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Molecular dynamics simulation of interfacial properties of gold nanoparticle in scCO2

HU Yao,YANG Xiaoning   

  • Online:2011-02-05 Published:2011-02-05

溶剂中金纳米颗粒界面性质的分子模拟

胡瑶,杨晓宁   

  1. 南京工业大学化学化工学院,材料化学工程国家重点实验室

Abstract:

Classical molecular dynamics (MDsimulations were carried out to explore the structural and dynamical properties of supercritical CO2(scCO2near the Au nanoparticle under various fluid densitiesThe simulation results show that the goldCO2 interaction plays a major role and the CO2 molecules surrounding the Au nanocrystal surface form a welldefined tworegion solvation layer

Key words: FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-ascii-font-family: Calibri">纳米颗粒;超临界二氧化碳;分子动力学;结构与动力学性质

摘要:

基于经典的分子动力学模拟方法, 研究了不同的超临界CO2scCO2)溶剂密度下,金纳米颗粒周围溶剂分子的结构与动力学性质。结果表明,由于金纳米颗粒对scCO2溶剂分子有较大的吸引作用,使scCO2分子紧密地围绕在其表面周围并形成了两个较明显的溶剂层。随着溶剂密度的增加,纳米颗粒在scCO2中的溶剂化程度会减小。通过分析固液界面不同区域内scCOFONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-ascii-font-family: Calibri">纳米颗粒;超临界二氧化碳;分子动力学;结构与动力学性质