Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework
Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework
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手性醇在纯手性金属有机骨架中吸附的高级蒙特卡罗模拟
DOI：
10.1002/aic.14415
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发表时间：
2014
期刊：
影响因子：
3.7
通讯作者：
all Q.
中科院分区：
文献类型：
--
作者：
Qiao Zhiwei;Torres-Knoop Ariana;Dubbeldam David;Fairen-Jimenez David;Zhou Jian;Snurr R;all Q.
采用大正则蒙特卡罗（GCMC）模拟方法，研究了四种烷醇在纯手性金属-有机分子筛HOIZA-1中的对映选择性吸附.由于窄孔中手性醇的紧密拟合，传统的GCMC模拟不能令人满意地收敛于该体系。然而，平行回火和平行摩尔分数GCMC模拟克服了这个问题。模拟结果表明，不同的（R，S）-烷醇的对映选择性吸附是由于特定的几何形状的手性分子相对于孔径和形状。(c)2014美国化学工程师学会AIChE J，60：2324-2334，2014
Grand canonical Monte Carlo (GCMC) simulations with configurational biasing were used to study the enantioselective adsorption of four alkanols in a homochiral metal-organic framework, known as hybrid organic-inorganic zeolite analogue HOIZA-1. Conventional GCMC simulations are not able to converge satisfactorily for this system due to the tight fit of the chiral alcohols in the narrow pores. However, parallel tempering and parallel mole-fraction GCMC simulations overcome this problem. The simulations show that the enantioselective adsorption of the different (R,S)-alkanols is due to the specific geometry of the chiral molecules relative to the pore size and shape. (c) 2014 American Institute of Chemical Engineers AIChE J, 60: 2324-2334, 2014