Separation of chemical warfare agents, specially sulfur mustard, is one of the most critical issues in environmental and military objects. Investigating the ability of some porous materials to separate mustard gas is the main aim of this work, and for this purpose, molecular simulation was selected. Dreiding model has been utilized for intra-molecule and van der Waals potentials of mustard gas and ab-initio calculations have been carried out to estimate partial charge of the atoms. The model was validated by comparison between liquid density and heat of vaporization obtained from molecular simulation and experimental values. Zn₄O(3,5-dimethyl-4-carboxypyrazolato)₃ and Cu(1,3,5-benzenetricarboxylate) are chosen in this work due to high active metal sites and previous studies which have reported high adsorption for mustard and similar molecules (i.e. diethyl sulfide). Moreover, two porous aromatic frameworks (PAFs), with and without NO₂ functional group, which have different pore sizes have been studied to intensify the performance of mustard separation. The adsorption isotherm of water on PAFs has been also calculated by grand canonical Monte Carlo simulation to inspect the influence of humid condition on the separation process.

化学战剂，特别是硫芥末的分离是环境和军事目标中最关键的问题之一。研究某些多孔材料分离芥子气的能力是这项工作的主要目的，并且为此目的，选择了分子模拟。Dreiding模型已用于芥子气的分子内和范德华势，并且已经进行了ab-initio计算以估计原子的部分电荷。通过比较从分子模拟和实验值获得的液体密度和汽化热，对模型进行了验证。锌₄ O（3,5-二甲基-4-羧基吡唑并）₃由于活性金属位点较高，并且先前的研究已经报道了芥子气和类似分子（即二乙基硫醚）的高吸附性，因此在这项工作中选择了铜和铜（1,3,5-苯三甲酸）。此外，已经研究了具有和不具有NO ₂官能团的两种具有不同孔径的多孔芳族骨架（PAF），以增强芥菜分离的性能。还通过典型的蒙特卡罗模拟计算了水在PAFs上的吸附等温线，以检验湿度条件对分离过程的影响。