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.

Science & research, Pentaerythritol, Thermal properties, Quantum chemistry, Mechanical properties, Alkyl groups

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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.

Ethylene Oxide, Spectra, Oligomers, Structure

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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.

Observations, Molecular dynamics, Chemistry, Physical and theoretical, Physical chemistry

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