Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations

基于分子动力学计算的微孔固体吸附动力学模拟。该项目旨在将非平衡分子动力学计算纳入吸附动力学的颗粒尺度模型。将对小孔隙中的烃分子进行分子动力学计算，以获得各种体积气体压力和温度下各种尺寸孔隙中的输运系数。这些传输系数将被用于颗粒尺度模型，以获得一个动态模型，这将被用来解释实验数据从文献中，以及在我们的实验室获得。这种基于第一性原理的建模以前从未在颗粒尺度上进行过，并且将减轻现有方法中的非线性。

Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.