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利用二维朗之万动力学模拟研究了拥挤环境下的双分子化学反应.研究发现平均反应时间τ的分子拥挤剂面积分数依赖性取决于改变的方式.当通过向体系中添加拥挤剂使改变,τ随的增大单调增加.而当体系中发生逾渗现象时,τ的增长速率大大提高.若通过调整体系尺寸大小来改变,由于拥挤效应主导的动力学区域和拥挤剂浓度主导的动力学区域间的竞争,τ随的增大出现极小值.此外,发现随着拥挤剂尺寸的增大,双分子反应速率加快.最后,模拟数据表明反应时间符合指数分布,且体系的拥挤程度不会改变这一分布模式.
The bimolecular chemical reaction in crowded environment was studied by using two-dimensional Langstine kinetics model. It was found that the average area-dependence of molecular crowding agent τ depends on the way of changing 平 .When adding the crowding agent So that changes, τ increases monotonously with increases monotonically, while when the system percolation phenomenon, the growth rate of τ greatly increased.If the size of the system by changing the size , due to the congestion-dominated dynamic region and congestion Concentration dominated kinetic competition between regions, with the increase of τ with the minimum appears.Moreover, it was found that with the increase of the size of the crowding agent, bimolecular reaction rate is accelerated.Finally, the simulation data show that the reaction time in line with the exponential distribution , And the degree of congestion in the system will not change the distribution pattern.