Accelerated Molecular Dynamics Study of Z/E Isomerization of Azobenzene: Kramers' Theory Validation

被引：2

作者：

Shigemitsu, Yasuhiro ^{[1
,2
]}

Ohga, Yasushi ^{[3
]}

机构：

[1] Ind Technol Ctr Nagasaki, Omura, Nagasaki 8560026, Japan

[2] Nagasaki Univ, Gaduate Sch Engn, Nagasaki 8528521, Japan

[3] Oita Univ, Dept Appl Chem, Oita 8701124, Japan

来源：

JOURNAL OF SOLUTION CHEMISTRY | 2014年 / 43卷 / 9-10期

关键词：

Molecular dynamics; Azobenzene; Z/E isomerization rate constant; Kramers' theory; Dynamic solvent effect; FREQUENCY-DEPENDENT FRICTION; N-BENZYLIDENEANILINES; CHEMICAL-REACTIONS; SOLVENT FLUCTUATIONS; REACTION COORDINATE; SHORT-RANGE; KINETICS; SIMULATION; MECHANISM; PHASE;

D O I：

10.1007/s10953-014-0237-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reaction rate in a condensed phase is retarded by solvent friction and deviates from the transition state theory (TST) in a highly viscous solvent. The Z/E isomerization kinetics of 4-dimethylamino-4'-nitroazobenzene in solution have been experimentally analyzed in a wide range of pressure in our previous studies. Herein the non-TST behaviors of the rate constant were theoretically modelled by means of Kramers' theory and its extensions and by molecular dynamics (MD) simulations. The Z/E isomerization takes place in milliseconds or longer and so is not reachable by normal MD simulations. The accelerated MD method was employed to simulate the rare events using a biased isomerization potential barrier.

引用

页码：1746 / 1754

页数：9

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