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General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution.


ABSTRACT: We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimization and single-point energy calculations using DFT methods produces potentials which compare favorably to high level theory calculation. We also report the effects of varying the conjugated backbone length and alkyl side-chain lengths on the dihedral profiles and partial charge distributions and determine the existence of converged lengths above which convergence is achieved in the force-field parameter sets. We thus determine which calculations are required for accurate parametrization and the scope of a given parameter set for variations to a given molecule. We perform simulations of long oligomers of dioctylfluorene and hexylthiophene in explicit solvent and find peristence lengths and end-length distributions consistent with experimental values.

SUBMITTER: Wildman J 

PROVIDER: S-EPMC4980687 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature

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General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution.

Wildman Jack J   Repiščák Peter P   Paterson Martin J MJ   Galbraith Ian I  

Journal of chemical theory and computation 20160721 8


We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimization and single-point energy calculations using DFT methods produces potentials which compare favorably to high level theory calculation. We also report  ...[more]

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