Small pore zeolites, containing 8-rings as the largest, are widely employed in commercial processes such as methanol-to-olefins or methanol-to-hydrocarbons. Diffusion in these materials has mainly been studied in pure silica materials. In this study acidic versions of two zeolites (AFX and AEI) are considered under different chemical compositions, loading, and temperature. Propane molecule, one of the products in these processes, has a size very similar to those of zeolitic 8-rings and hence little variations in their dynamic size can affect diffusion coefficients by several orders of magnitude. The dynamics of intercavity motions, involving an 8-ring crossing, are thoroughly investigated with the help of atomistic molecular dynamics. Detai...
The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward...
Molecular dynamics simulations employing a flexible framework are used to simulate the diffusion of ...
Molecular dynamics simulations are used to study the self- diffusion of linear and branched alkanes ...
Small pore zeolites, containing 8-rings as the largest, are widely employed in commercial processes ...
Molecular dynamics (MD) simulations were performed to study the microscopic motion of methane, ethan...
The diffusion of olefins through 8-ring solid acid microporous zeolites is investigated using molecu...
One-dimensional medium-pore zeolites are promising catalysts for propylene production from naphtha c...
The diffusion of olefins through 8-ring solid acid microporous zeolites is investigated using molecu...
In this thesis the subject of molecular self-diffusion in zeolites is addressed using the Molecular ...
The diffusion of saturated and unsaturated hydrocarbons is of fundamental importance for many zeolit...
The diffusion of saturated and unsaturated hydrocarbons is of fundamental importance for many zeolit...
This paper presents single component diffusion data of propane, propylene and isobutane in zeolite 1...
Cracking and dehydrogenation of alkanes are two important reactions in the petrochemical industry fo...
Molecular dynamics (MD) simulations are used to investigate the diffusion characteristics in DDR, CH...
The Maxwell-Stefan (M-S) diffusivities Đi of a variety of gases (He, Ne, Ar, Kr, H2, N2, CO2, CH4) i...
The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward...
Molecular dynamics simulations employing a flexible framework are used to simulate the diffusion of ...
Molecular dynamics simulations are used to study the self- diffusion of linear and branched alkanes ...
Small pore zeolites, containing 8-rings as the largest, are widely employed in commercial processes ...
Molecular dynamics (MD) simulations were performed to study the microscopic motion of methane, ethan...
The diffusion of olefins through 8-ring solid acid microporous zeolites is investigated using molecu...
One-dimensional medium-pore zeolites are promising catalysts for propylene production from naphtha c...
The diffusion of olefins through 8-ring solid acid microporous zeolites is investigated using molecu...
In this thesis the subject of molecular self-diffusion in zeolites is addressed using the Molecular ...
The diffusion of saturated and unsaturated hydrocarbons is of fundamental importance for many zeolit...
The diffusion of saturated and unsaturated hydrocarbons is of fundamental importance for many zeolit...
This paper presents single component diffusion data of propane, propylene and isobutane in zeolite 1...
Cracking and dehydrogenation of alkanes are two important reactions in the petrochemical industry fo...
Molecular dynamics (MD) simulations are used to investigate the diffusion characteristics in DDR, CH...
The Maxwell-Stefan (M-S) diffusivities Đi of a variety of gases (He, Ne, Ar, Kr, H2, N2, CO2, CH4) i...
The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward...
Molecular dynamics simulations employing a flexible framework are used to simulate the diffusion of ...
Molecular dynamics simulations are used to study the self- diffusion of linear and branched alkanes ...