Simulating the Adsorption Isotherms of Methane, Ethane, and Propane in the Zeolite Silicalite
نویسنده
چکیده
Computer simulations are used to simulate the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite. Various zeolite-alkane models have been tested via a comparison with experimental heats of adsorption and Henry coefficients. These tests are used to improve the existing models. It is shown that the calculated adsorption isotherms agree well with the available experimental data. However, a definitive validation of the models is impeded by the large scatter of reported experimental data.
منابع مشابه
Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO4-5
Adsorption isotherms of alkanes ranging from methane through pentane in the microporous aluminophosphate AlPO4-5 are calculated using grand canonical monte carlo simulations. These simulations predict a surprisingly complex behavior. For methane and ethane we find at low temperatures a low-density-high-density transition that resembles capillary condensation. At intermediate temperatures a high...
متن کاملAn Experimental Design Study for CH4, C2H6 and C2H4 Adsorption and C2s/CH4 Selectivity on 10X Zeolite
CH4, C2H6 and C2H4 are the most important outlet gaseous of oxidative couple methane (OCM) reaction and this process is a new technology for conversion of natural gas to ethane and ethylene products. In this study, adsorption of OCM outlet hydrocarbons over 10X zeolite has been examined at equilibrium conditions. Temperature and pressure are the most effective operational parameters in the batc...
متن کاملMolecular dynamics studies of straight-chain alkanes diffusion in SiO2 ceramic versus Bosanquet formula
Molecular Dynamics (MD) simulations were applied to calculate self-diffusion coefficients (Di ) and heats of adsorption for ethane, propane and n-butane. The simulations were done in temperature range of 300-525 K for various concentrations inside the pores of silicalite type zeolite. The calculated values of self-diffusion coefficients and heats of adsorption resulted from the current wo...
متن کاملA Molecular Simulation of Natural Gas Dehydration by 3A Zeolite Nanostructure
The adsorption and separation properties of 3A zeolite are investigated by using Grand Canonical Monte Carlo (GCMC) simulation. To obtain the adsorption isotherms of water, methyl mercaptan, and methane on 3A zeolite, COMPASS Force Filed is used. The adsorption isotherms of the pure components and the ternary mixtures of water, methyl mercaptan, and methane on 3A zeolites are calculated. The Si...
متن کاملSolubility of Methane, Ethane, and Propane in Pure Water Using New Binary Interaction Parameters
Solubility of hydrocarbons in water is important due to ecological concerns and new restrictions on the existence of organic pollutants in water streams. Also, the creation of a thermodynamic model has required an advanced study of the phase equilibrium between water (as a basis for the widest spread muds and amines) and gas hydrocarbon phases in wide temperature and pressure ranges. Therefore,...
متن کامل