Determination of concentration dependent transport diffusivity of CF4 in silicalite by neutron scattering experiments and molecular dynamics

Article Abstract:

Quasi-elastic neutron scattering is used to determine the concentration-dependent corrected and transport diffusivities for CF4 adsorbed in silicalite at 200 and 250 K, and equilibrium molecular dynamics simulations are used to compute the diffusivities under the same condition. The results indicate strong support for the use of atomistic simulations to quantitatively explore the diffusion of small molecules in nanoporous materials.

Observations, Chemistry, Physical and theoretical, Physical chemistry, Neutron scattering

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Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations

Article Abstract:

Equilibrium molecular dynamics is used to probe the self-diffusion and transport diffusion of a number of small gas species in several metal-organic framework (MOFs) as a function of pore loading at room temperature. The prospects for exploiting molecular transport properties in MOFs in practical separation process and the future role of molecular dynamic simulations in screening families of MOFs are discussed.

Diffusion bonding (Metals)

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Naturally chiral metal surfaces as enantiospecific adsorbents

Article Abstract:

The experiments were done on the chiral metal surfaces where a series of atomistic simulations were used to assess the enantiospecific adsorption properties of chiral hydrocarbons on chiral Pt surfaces. The results indicate that naturally chiral metal surfaces retain their chirality even after thermal step roughening disrupts their local structure.

Usage, Chirality, Simulation methods, Simulation, Chemistry, Analytic, Analytical chemistry, Thermal properties

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