论文部分内容阅读
用分子力学力场模拟法预测材料的储氢性能,为实验合成提供理论指导,降低开发成本和时间,有重要的实用意义。本文采用第一性原理推导的分子力学力场及巨正则系综蒙特卡洛模拟(GCMC)法和Feyman-Hibbs有效势计算氢分子在MOF-5体系的吸附曲线,所得不同温度和压力下的超额及绝对吸附曲线均与实验吻合良好,表明模拟法和力场的准确性。于是,预测了一系列不同MOFs材料的储放氢性能后,探讨材料结构和储氢能力。发现化学结构相似的MOFs材料,影响材料储放氢能力的关键因素是材料的自由体积。
It is of important practical significance to predict the hydrogen storage properties of materials by molecular mechanics force field simulation to provide theoretical guidance for experimental synthesis and to reduce development costs and time. In this paper, we calculated the adsorption curve of hydrogen molecules in MOF-5 system using the first-principles deduced molecular mechanics force field and the giant canonical ensemble Monte-Carlo simulation (GCMC) and the Feyman-Hibbs potency. The results obtained under different temperatures and pressures Excess and absolute adsorption curves are in good agreement with the experiment, indicating the accuracy of simulation method and force field. Thus, the material properties and hydrogen storage capacity of a series of different MOFs materials were predicted after their hydrogen storage performance was predicted. It is found that the MOFs material with similar chemical structure is the free volume of the material.