Quantum-chemistry-based force field for 1,2-dimethoxyethane and poly(ethylene oxide) in aqueous solution

Article Abstract:

An atomic force field for 1,2-dimethoxyethane (DME) and poly(ethylene oxide) in aqueous solution has been studied. The force field has been optimized to conform to the results of high-level quantum chemistry calculations for energies of complexes of DME and water. A series of molecular dynamics simulations of DME-water solutions were performed as a function of temperature and composition to verify the accuracy of the force field. The simulation values of density, excess volume and viscosity were found to be in good agreement with experimental values.

Polymers, Spectra

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Quantum-chemistry-based force field for simulations of dimethylnitramine

Article Abstract:

The geometry and flexibility of nitramide and dimethylnitramine (DMNA) are described using ab-initio quantum chemistry. The predictions from molecular dynamics simulations of gas- and liquid-phase DMNA are compared with available experimental data. The results of the quantum chemistry calculations establish the ground state of DMNA to be of C(sub s) symmetry (pyramidal) which is in contrast with previous analysis of gas-phase electron diffraction results that predicted a C(sub 2 v) molecule.

Molecular dynamics, Explosives

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