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
收藏
页码：1746 / 1754
页数：9
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