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CO₂（scCO₂）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scCO

关键词: 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

Abstract:

Classical molecular dynamics (MD）simulations were carried out to explore the structural and dynamical properties of supercritical CO₂(scCO₂）near the Au nanoparticle under various fluid densitiesThe simulation results show that the goldCO₂ interaction plays a major role and the CO₂ molecules surrounding the Au nanocrystal surface form a welldefined tworegion 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