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

Jack Wildman, Peter Repiscak, Martin J Paterson, Ian Galbraith

Research output: Contribution to journalArticle

5 Citations (Scopus)
67 Downloads (Pure)

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 inter-monomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimisation and single-point energy calculations using DFT methods produces potentials which compare favourably 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 parameterization and the scope of a given parameter set for variations to a given molecule. We perform simulations of long oligomers of dioctyl-fluorene and hexyl-thiophene in explicit solvent and find peristence lengths and end-length distributions consistent with experimental values.
Original languageEnglish
Pages (from-to)3813–3824
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume12
Issue number8
Early online date10 Jul 2016
DOIs
Publication statusPublished - 9 Aug 2016

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