A quantum chemistry based force field for poly(dimethylsiloxane)
Article Abstract:
A classical force field for poly(dimethylsiloxane) (PDMS) and its oligomers is derived on the basis of intermolecular binding energies, molecular geometries, molecular electrostatic potentials, and conformational energies obtained from quantum chemistry calculation on model compounds is derived. Results reveal that the important disilozane Si-O-Si bend characteristics of PDMS oligomers at the HF/6-31G(2D) level fit well into the range of experimental bend angle and linerization energy barrier values.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Development of many-body polarizable force fields for Li-battery applications: 2. LiTFSI-doped oligoether, polyether, and carbonate-based electrolytes
Article Abstract:
Quantum chemistry-based many-body polarizable force fields are derived for the oligoether, linear carbonate, and cyclic carbonate electrolytes doped with lithium bis-trifluoromethanesulfonylimide (LiTFSI) salt. The ion and solvent self-diffusion coefficients, electrolyte conductivity, electrolyte density, LiTFSI apparent molar volumes, and structure of the Li+ cation environment predicted by molecular dynamics simulations were in good agreement with experimental data.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Development of quantum chemistry- based force fields for poly(ethylene oxide) with many body polarization interactions
Article Abstract:
A methodology for consistent development of the quantum chemistry-based force fields with and without many body polarizable terms is described. Analysis of the many body polarization contribution on the relative conformational energies showed that this energy term is small and contributes less than plus/minus 0.15 kcal /mol to the relative conformational energies.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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