Molecular dynamics calculations have been used to investigate the effect of temperature on the mobility of methane in faujasite. At room temperature, methane molecules reside mostly in the vicinity of the supercage walls. Migration between supercages of the zeolite structure occurs predominantly via surface diffusion
Molecular dynamics (MD) simulations were performed to determine both the Maxwell-Stefan diffusivity,...
The equilibrium probability distribution of N methane molecules adsorbed in the interior of n α cage...
To understand how reactant hydrocarbons are catalytically converted into more useful products inside...
Abstract: The effect of the temperature on the diffusion of methane in silicalite was studied by mol...
Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio cal...
Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio cal...
Diffusion of a five-site model of methane within porous zeolite A has been investigated by molecular...
Computer simulation studies of methane in zeolites NaY and NaCaA are reported. Rates of cage-to-cage...
Diffusion of a five-site model of methane within porous zeolite A has been investigated by molecular...
Extensive molecular dynamics simulations of methane diffusion in a cubic-type zeolite ZK4 have been ...
Molecular dynamics calculations on methane sorbed in NaY (Si/Al = 3.0) employing realistic methane-m...
Molecular dynamics (MD) simulations were performed to study the microscopic motion of methane, ethan...
Molecular dynamics simulations of silicalite, with and without sorbed methane molecules, at differen...
The Maxwell-Stefan (M-S) diffusivities Đi of a variety of gases (He, Ne, Ar, Kr, H2, N2, CO2, CH4) i...
Molecular dynamics (MD) simulations were performed to determine both the Maxwell-Stefan diffusivity,...
The equilibrium probability distribution of N methane molecules adsorbed in the interior of n α cage...
To understand how reactant hydrocarbons are catalytically converted into more useful products inside...
Abstract: The effect of the temperature on the diffusion of methane in silicalite was studied by mol...
Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio cal...
Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio cal...
Diffusion of a five-site model of methane within porous zeolite A has been investigated by molecular...
Computer simulation studies of methane in zeolites NaY and NaCaA are reported. Rates of cage-to-cage...
Diffusion of a five-site model of methane within porous zeolite A has been investigated by molecular...
Extensive molecular dynamics simulations of methane diffusion in a cubic-type zeolite ZK4 have been ...
Molecular dynamics calculations on methane sorbed in NaY (Si/Al = 3.0) employing realistic methane-m...
Molecular dynamics (MD) simulations were performed to study the microscopic motion of methane, ethan...
Molecular dynamics simulations of silicalite, with and without sorbed methane molecules, at differen...
The Maxwell-Stefan (M-S) diffusivities Đi of a variety of gases (He, Ne, Ar, Kr, H2, N2, CO2, CH4) i...
Molecular dynamics (MD) simulations were performed to determine both the Maxwell-Stefan diffusivity,...
The equilibrium probability distribution of N methane molecules adsorbed in the interior of n α cage...
To understand how reactant hydrocarbons are catalytically converted into more useful products inside...
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