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Are Hydrodynamic Interactions Important in the Kinetics of Hydrophobic Collapse?
李敬源;Li, JY; Morrone, JA; Berne, BJ
2012
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号116期号:37页码:11537-11544
摘要We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces. The potential of mean force and molecular-scale hydrodynamics are computed from molecular dynamics simulations in explicit solvent as a function of particle separation. In agreement with our recent work on nanospheres [J. Phys. Chem. B 2012, 116, 378-389], regions of high friction are found to be engendered by large and slow solvent fluctuations. These slow fluctuations can be due to either drying or confinement. The mean first passage times for assembly are computed by means of molecular dynamics simulations in explicit solvent and by Brownian dynamics simulations along the reaction path. Brownian dynamics makes use of the potential of mean force and hydrodynamic profile that we determined. Surprisingly, we find reasonable agreement between full-scale molecular dynamics and Brownian dynamics, despite the role of slow solvent relaxation in the assembly process. We found that molecular-scale hydrodynamic interactions are essential in describing the kinetics of assembly.
学科领域Chemistry
DOI10.1021/jp307466r
收录类别SCI
WOS记录号WOS:000308855800016
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被引频次:23[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224332
专题多学科研究中心
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李敬源;Li, JY,Morrone, JA,Berne, BJ. Are Hydrodynamic Interactions Important in the Kinetics of Hydrophobic Collapse?[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(37):11537-11544.
APA 李敬源;Li, JY,Morrone, JA,&Berne, BJ.(2012).Are Hydrodynamic Interactions Important in the Kinetics of Hydrophobic Collapse?.JOURNAL OF PHYSICAL CHEMISTRY B,116(37),11537-11544.
MLA 李敬源;Li, JY,et al."Are Hydrodynamic Interactions Important in the Kinetics of Hydrophobic Collapse?".JOURNAL OF PHYSICAL CHEMISTRY B 116.37(2012):11537-11544.
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