题目：计算机模拟MCM-41沸石分子筛吸附CO性能的研究
完成日期： 2013年 6 月
计算机模拟MCM-41沸石分子筛吸附CO性能的
研究
摘要：MCM-41是 M41S族中的典型代表 ,它具有六方有序的孔道结构，孔径尺寸可随合成时加入导向剂及合成件的不同在 (1.5～10) nm之间变化，MCM-41孔径均匀，具有较高的比表面积(1000m2 /g)和大的吸附容量(0. 7mL/g)，有利于有机分子的自由扩散。是优良的催化剂载体。这种新型的介孔分子筛具有稳定的骨架结构、孔道规则排列有序、孔径分布窄等优点，填补了大分子催化材料的空缺。相较于老式的沸石分子筛材料，MCM-41介孔分子筛最大的优势就在于：MCM-41介孔分子筛的孔径大大超出了常规沸石分子筛（孔径小于1.5nm的孔径范围）。MCM-41被广泛用于吸附、分离、催化等领域由于其理想的结构，可用于现有吸附理论的检验和发展。该课题的最大意义在于，可以将研究结果应用于汽车尾气中CO去除，工业废气中CO的分离，煤矿坑道气中CO的分离和去除以及CO气体的浓缩等等。
本文使用计算机，运用Material Studio 4.3软件建立了MCM-41沸石分子筛和CO分子模型，并采用巨正则蒙特卡罗（GCMC）分子模拟法模拟了在不同温度和力场条件下，MCM-41沸石分子筛对CO的吸附量，并通过对数据的对比分析，得出了吸附量与温度、压力、力场之间的关系，为MCM-41沸石分子筛在实际生产中的应用奠定了一定的基础。
关键词：MCM-41沸石分子筛；巨正则蒙特卡罗（GCMC）；吸附；分子模拟
Computer simulation of MCM - 41 zeolite molecular sieve
adsorption performance of the CO
Abstract: MCM - 41 is a typical representative of the M41S family,It has six party ordered pore structure,MCM - 41 has uniform aperture, high specific surface area (1000 m2/g) and larger adsorption capacity (0. 7 ml/g), is conducive to the free diffusion of organic molecules. It’s a good catalyst carrier. This new type of mesoporous molecular sieve has the stable skeleton structure, channel rules orderly, narrow pore size distribution, etc;to compensate for the loss of the macromolecule catalytic materials. Compared with the old material of zeolite molecular sieves, MCM - 41 mesoporous molecular sieve is that: the biggest advantage of MCM - 41 mesoporous molecular sieve aperture is greatly beyond the conventional zeolite molecular sieves (pore size less than the diameter of 1.5 nm range). Due to its ideal structure,MCM - 41 was widely used in adsorption, separation, catalysis and other fields . In addition,it can be used for the inspection of existing adsorption theory and development. The greatest sense of the subject is that the results can be used in the automobile collect CO, CO separation in industrial waste gas, the coal mine tunnel CO in the gas separation and removal and CO gas enrichment, and so on.
In this paper, using the computer and the Material Studio 4.3 software established the MCM - 41 zeolite molecular sieve and CO molecule model, and using grand canonical monte carlo (GCMC) molecular simulation method is simulated under different conditions of temperature and force field, MCM - 41 zeolite molecular sieve adsorption of CO, and through the comparison and analysis of data, the adsorption quantity is obtained and the relationship between the temperature, pressure, force field of MCM - 41 zeolite molecular sieve in the actual production application laid a certain foundation.
Key words: MCM - 41 zeolite molecular sieve; Grand Canonical Ensemble Monte Carlo (GCMC); Adsorption; Molecular simulation
