Polyoxymethylene: The Hessian biased force field for molecular dynamics simulations

Journal Article · Thu Oct 21 00:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100144a001· OSTI ID:5651192

Dasgupta, S; Goddard, III, W A ^[1]; Smith, K A ^[2]

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1. California Inst. of Technology, Pasadena, CA (United States)
2. General Electric Central Research and Development, Schenectady, NY (United States)

A vibrationally accurate force field (MSXX) is developed for molecular dynamics simulations of polyoxymethylene polymers (-(-OCH[sub 2]-)-). This force field is developed using the biased Hessian with singular value decomposition method (BH/SVD) applied to dimethyl ether and dimethoxymethane. The resultant force field contains parameters that are needed for molecular dynamics simulations of polyoxymethylene. Charges are derived using the electrostatic potential derived point charge calculations. The full ab initio (HF/6-31g**) torsional potential energy surface is fit using a Fourier series expansion to accommodate the [open quotes]anomeric[close quotes] effect in dimethoxymethane. The forcefield was applied to studies of tri- and tetramethoxymethane and is being applied to studies of the polymers. 31 refs., 6 figs., 18 tabs.

• OSTI ID: 5651192
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:42; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CHEMICAL BONDS
CRYSTAL STRUCTURE
DATA
ENERGY LEVELS
ETHERS
EXCITED STATES
EXPERIMENTAL DATA
INFORMATION
MATHEMATICAL MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC POLYMERS
POLYACETALS
POLYMERS
POLYOXYMETHYLENES
THEORETICAL DATA
VIBRATIONAL STATES