Hydrophobic hydration from Car-Parrinello simulations

被引：25
作者：
Kirchner, B
Hutter, J
Kuo, IFW
Mundy, CJ
机构：
[1] Univ Bonn, Inst Theoret & Phys Chem, Lehrstuhl Theoret Chem, D-53115 Bonn, Germany
[2] Univ Zurich, Inst Phys Chem, CH-8057 Zurich, Switzerland
[3] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2004年 / 18卷 / 14期
关键词：
hydrophobic hydration; diffusion of hydrophobic particles; simulations; Cax-Parrinello molecular dynamics; water;
D O I：
10.1142/S0217979204007241
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In this work we investigate the fast anomalous diffusion of hydrogen molecules in water using Car-Parrinello molecular dynamics simulations. We employ Voronoi polyhedra analysis to distinguish between void diffusion and void hopping. Our results indicate that a combination of both mechanism is sufficient to explain anomalous diffusion. Furthermore, we investigate the geometrical and electronical structure of the first solvation shell.
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页码：1951 / 1962
页数：12
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