Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

The Journal of Physical Chemistry. B
Vivek SundaramBjörn Baumeier

Abstract

We develop an all-atom force field for a series of diketopyrrolopyrrole polymers with two aromatic pyridine substituents and a variable number of π-conjugated thiophene units in the backbone (DPP2PymT), used as donor materials in organic photovoltaic devices. Available intrafragment parameterizations of the individual fragment building blocks are combined with interfragment bonded and nonbonded parameters explicitly derived from density functional theory calculations. To validate the force field, we perform classical molecular dynamics simulations of single polymer chains with m = 1, 2, 3 in good and bad solvents and of melts. We observe the expected dependence of the chain conformation on the solvent quality, with the chain collapsing in water, and swelling in chloroform. The glass-transition temperature for the polymer melts is found to be in the range of 340-370 K. Analysis of the mobility of the conjugated segments in the polymer backbone reveals two relaxation processes: a fast one with a characteristic time at room temperature on the order of 10 ps associated with nearly harmonic vibrations and a slow one on the order of 100 ns associated with temperature-activated cis-trans transitions.

References

Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
Feb 15, 2007·Chemistry : a European Journal·Sanjio S Zade, Michael Bendikov
Nov 29, 2007·Angewandte Chemie·Barry C Thompson, Jean M J Fréchet
May 21, 2009·Journal of the American Chemical Society·Yongye LiangLuping Yu
May 3, 2011·European Biophysics Journal : EBJ·Nathan SchmidWilfred F van Gunsteren
May 5, 2011·Journal of Computational Chemistry·Vincent ZoeteOlivier Michielin
Nov 15, 2011·Journal of Chemical Theory and Computation·Victor RühleDenis Andrienko
Nov 14, 2012·Journal of Chemical Information and Modeling·K VanommeslaegheA D MacKerell
Dec 13, 2011·Journal of Chemical Theory and Computation·Alpeshkumar K MaldeAlan E Mark
Dec 24, 2015·Accounts of Chemical Research·Weiwei LiRené A J Janssen
Jan 23, 2016·Physical Chemistry Chemical Physics : PCCP·I Ramos SasselliT Tuttle
Jul 12, 2016·Journal of Chemical Theory and Computation·Jack WildmanIan Galbraith
Jul 28, 2016·Journal of the American Chemical Society·Koen H HendriksRené A J Janssen
Apr 27, 2017·Nucleic Acids Research·Leela S DoddaWilliam L Jorgensen
Jul 27, 2017·Organic & Biomolecular Chemistry·Simon TangKevin D Belfield
Nov 9, 2018·Journal of Chemical Theory and Computation·Jens WehnerBjörn Baumeier
Jan 1, 2017·Nano-micro Letters·Antonio Guerrero, Germà Garcia-Belmonte

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