Molecular packing and NPT-molecular dynamics investigation of the transferability of the RDX intermolecular potential to 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane

Article Abstract:

Molecular packing and NPT-molecular dynamics simulations of the epsilon, beta and gamma phases of 2,4,6,8,10,12,-hexanitrohexaazaisowurtzitane (HNIW) crystal have been performed. The 6-exp Buckingham potential developed for the explosive hexahydro-1,3,5-trinitro-1,3,5-s-triazine crystal was used in the analysis. The results showed a near isotropic expansion for the epsilon and gamma crystal phases and anistropic expansion for the beta phase.

Crystals, Crystal structure

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Density functional theory studies of the interaction of H, S, Ni-H, and Ni-S complexes with the MoS2 basal plane

Article Abstract:

The fundamental mechanisms of adsorption and diffusion for Ni-H and Ni-S species on the MoS2 basal plane without including the full range of surface species and catalytically active edge sites that exist under the conditions necessary for practical HDS catalyst are examined. Ni atoms present on the surface present centers of enhanced chemical activity where H, H2, S, S2, HS, and H2S species can be adsorbed with significant bonding energies.

Observations, Hydrogen bonding, Hydrogen bonds, Nickel, Density functionals, Density functional theory, Chemical properties

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Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranes

Article Abstract:

The first atomically detailed simulations are presented that examine interfacial mass transfer resistance due to internal grain boundaries in zeolites that are relevant for membrane applications. The dual control volume grand canonical molecular dynamics method is used to stimulate the permeance of CH4 and CF4 through thin twinned silicalite crystals.

Science & research, Grain boundaries, Mass transfer

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