study of CO2, N2 and CH4 adsorption in zeolites by Grand Canonical Monte Carlo simulation
عنوان مقاله: study of CO2, N2 and CH4 adsorption in zeolites by Grand Canonical Monte Carlo simulation
شناسه ملی مقاله: NZEOLITE04_092
منتشر شده در چهارمین کنفرانس ملی زئولیت ایران در سال 1396
شناسه ملی مقاله: NZEOLITE04_092
منتشر شده در چهارمین کنفرانس ملی زئولیت ایران در سال 1396
مشخصات نویسندگان مقاله:
Daniel Lotfi moghadam - Daniel Lotfi moqdm, Department of Chemical Engineering, University of Ilam, Ilam, Iran
Behruz Bayati - Department of Chemical Engineering, University of Ilam, Ilam, Iran
Mona Khodai Pour - Chemical Engineering faculty, sahand University of technology, Tabriz, Iran
خلاصه مقاله:
Daniel Lotfi moghadam - Daniel Lotfi moqdm, Department of Chemical Engineering, University of Ilam, Ilam, Iran
Behruz Bayati - Department of Chemical Engineering, University of Ilam, Ilam, Iran
Mona Khodai Pour - Chemical Engineering faculty, sahand University of technology, Tabriz, Iran
We present a molecular model for the adsorption of CO2, N2, CH4, in zeolite Na-4A. Grand Canonical Monte Carlo simulation is used to study adsorption of nitrogen and methane and Carbon dioxide on new type of zeolites LTA (4A ) at temperature range 273–393 K and pressures up to 10000 kpa. Lennard-Jones potential and evaluation of thesimulation results are examined. The cvff force field was considered for methane and Carbon dioxide adsorption isotherm and Compass force field is used for simulation of nitrogen adsorption. Besides, the effects of temperature, pressure in unit cell on the adsorption isotherms are investigated, at constant temperature, pressure increases inabsorbed and Increasing pressure effect of pressure in absorption decreases. zeolite LTA simulated 96-silicate, aluminum 96 and 384 oxygen atom and includes 8 cells, which is considered to be three-dimensional
کلمات کلیدی: Adsorption – zeolites - force field - simulation
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/770784/