Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 8, Pages 3813-3824Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b01195
Keywords
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Funding
- EPSRC [EP/J009318/1, EP/G03673X/1]
- Scottish Doctoral Training Centre in Condensed Matter Physics (CM-CDT)
- European Research Council (ERC) under the European Union/ERC [258990]
- Engineering and Physical Sciences Research Council [1282668, EP/J009318/1] Funding Source: researchfish
- EPSRC [EP/J009318/1] Funding Source: UKRI
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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.
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