金属离子改性分子筛吸附水的Monte Carlo模拟  

Monte Carlo simulation of water adsorption on metal ions modified molecular sieves

作　　者：肖永厚 周梦雪 赵颖 王传明[3] 贺高红 XIAO Yonghou;ZHOU Mengxue;ZHAO Ying;WANG Chuanming;HE Gaohong(School of Petroleum and Chemical Engineering,Dalian University of Technology,Panjin 124221,Liaoning,China;Panjin Industrial Technology Institute,Dalian University of Technology,Panjin 124221,Liaoning,China;Shanghai Research Institute of Petrochemical Technology,SINOPEC,Shanghai 201208,China)

机构地区：[1]大连理工大学石油与化学工程学院,辽宁盘锦124221 [2]大连理工大学盘锦产业技术研究院,辽宁盘锦124221 [3]中国石油化工股份有限公司上海石油化工研究院,上海201208

出　　处：《化工进展》2018年第9期3430-3436,共7页Chemical Industry and Engineering Progress

基　　金：国家自然科学基金(21776028);大连理工大学盘锦产业技术研究院项科技研发项目(PJYJY2016A006)

摘　　要：金属离子改性分子筛吸附脱水具有节能环保、吸附容量高、净化精度高等特点,受到广泛关注,但还缺乏平衡吸附量等基础数据。本文利用Materials Studio软件中Sorption模块进行落位计算得到合理的金属离子落位和分子筛构型,同时利用Reflex模块计算分子筛的XRD谱图,计算结果与国际分子筛协会(IZA-SC)的XRD标准谱图一致。采用蒙特卡罗法(Monte Carlo)的"COMPASS"力场对NaX、NaY和NaA 3种分子筛以及Ca^(2+)、Fe^(3+)、Mg^(2+)和K^+改性分子筛吸附水进行分子模拟。结果表明,水的吸附属于第Ⅰ型Langmuir吸附等温线。NaX、NaY和NaA分子筛对水的平衡吸附量分别为360.3mg/g、393.8mg/g和295.5mg/g,Mg^(2+)取代的X型、Y型和A型分子筛对水的吸附能力增加幅度最大。MgX的平衡吸附量达472.6mg/g,较未改性时增加了112.3mg/g。本研究可为高效分子筛脱水吸附剂的筛选及其应用提供一定的理论依据和指导。The adsorption dehydration by the metal ions modified molecular sieves attracted widespread attention,because of their low energy cost,high adsorption capacity and high degree purification,but it is still lack of fundamental data such as the equilibrium water adsorption capacity.The rational metal ion sites and configuration of the molecular sieves were obtained by utilizing the Sorption module in Materials studio software.At the same time,the X-ray diffraction spectra of NaX,NaY and NaA molecular sieves were calculated.The calculated results were consistent with the standard spectra in the International Molecular Sieve Association(IZA-SC)database.The Monte Carlo simulation method with“COMPASS”force field was used to simulate the process of water adsorption on the molecular sieves of NaX,NaY and NaA,and the molecular sieves modified with Ca^2+,Fe^3+,Mg^2+,K^+.The results showed that the adsorption isotherms of water on the molecular sieves belong to the typeⅠLangmuir adsorption isotherm.The equilibrium adsorption capacities of water on the molecular sieves without modification were 360.3mg/g,393.8mg/g and 295.5mg/g for NaX,NaY and NaA,respectively.The adsorption performance of the X,Y and A molecular sieves modified with Mg^2+improved obviously.The equilibrium adsorption capacity of MgX reached 472.6mg/g,which was 112.3mg/g higher than that of the unmodified ones.This study can provide a theoretical basis and guidance for the research,development and application of the high efficient molecular sieve adsorbents for dehydration.

关 键 词：金属离子 分子筛 吸附 COMPASS力场 蒙特卡罗模拟 

分 类 号：TQ013.1[化学工程]