Polarizable and nonpolarizable force fields for alkyl nitrates
Article Abstract:
Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields are developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Molecular dynamics simulations have shown the ability of quantum-chemistry-based force fields to accurately predict thermophysical and mechanical properties of these materials.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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MD simulations and experimental study of structure, dynamics and thermodynamics of poly(ethylene oxide) and its oligomers
Article Abstract:
The effects of polarizability on polymer structure, confirmations and thermodynamic properties are investigated. The findings conclude that inclusion of polarizability has a minor effect on the prediction of poly(ethylene oxide) melt conformational, structural and dynamic properties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Simulation and QENS studies of molecular dynamics in aqueous solutions of 1,2-dimethoxyethane
Article Abstract:
Research is presented describing the study of DME/H2O molecular dynamics simulation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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