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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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