Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing units (GPUs) to obtain pure component adsorption isotherms for both ethane and ethene. We have utilized the ideal adsorbed solution theory (IAS...

The adsorption capacity and selectivity of carbon dioxide and nitrogen at 298 K have been evaluated for two series of MMOFs built on metal paddle-wheel building units, including non-interpenetrated Zn(BDC)(TED)(0.5) (1), Zn(BDC-OH)(TED)(0.5) (2), Zn(BDC-NH(2))(TED)(0.5) (3), and interpenetrated Zn(BDC)(BPY)(0.5) (4), Zn(BDC)(DMBPY)(0.5) (5), Zn(NDC)(BPY)(0.5) (6) and Zn(NDC)(DMBPY)(0.5) (7) fra...

To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al ) 30), we used the grand canonical Monte Carlo (GCMC) method to predict the water absorption into aluminosilicate zeolite structure under various conditions of vapor pressure and temperature, followed by molecular dynamics (MD) simulations to investigate how the sodium dif...

In this work, constant pressure Gibbs ensemble Monte Carlo (GEMC) simulations were applied as an alternative to grand canonical Monte Carlo (GCMC) simulations to calculate gas hydrate occupancy as function of temperature and pressure. Both rigid and flexible hydrate lattice models were investigated. GEMC structure I methane hydrate occupancy results using the flexible lattice model agree with e...

In this paper, the Diffusion Limited Cluster Aggregation (DLCA) method is employed to reconstruct the three-dimensional network of silica aerogel. Then, simulation of nitrogen adsorption at 77 K in silica aerogel is conducted by the Grand Canonical Monte Carlo (GCMC) method. To reduce the computational cost and guarantee accuracy, a continuous-discrete hybrid potential model, as well as an adso...

Understanding the adsorption mechanisms of CO2 and N2 in illite, one of the main components of clay in shale, is important to improve the precision of the shale gas exploration and development. We investigated the adsorption mechanisms of CO2 and N2 in K-illite with varying pore sizes at the temperature of 333, 363 and 393 K over a broad range of pressures up to 30 MPa using the grand canonical...