Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces

YY Yimer and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 137, 204701 (2012).

DOI: 10.1063/1.4767395

All-atom molecular dynamics simulations are used to study static and dynamic properties of poly(3-hexylthiophene) (P3HT) films at liquid/vacuum interfaces with regards to their dependence on both temperature and molecular weight. The static properties of the films are characterized by calculating specific volume, interfacial width, orientational ordering of the hexyl groups, and surface tension. The specific volume found to be a monotonically decreasing function of the molecular weight while its dependence on temperature follows the Simha- Somcynsky's equation of state. The orientational ordering calculations show the hexyl groups protruding from the vacuum side of the interface, where the degree of order at the interface is found to be strongly dependent on both temperature and molecular weight. The surface tension values show a linear dependence on temperature and the molecular weight dependence is equally described by both M-2/3 and M-1 power law models. The dynamic properties are quantified by calculating diffusion coefficients for the chain centers-of-mass and thiophene ring segments as well as first-order and second-order end-to-end vector autocorrelations and chain backbone torsion autocorrelation. All calculated dynamic properties show strong dependence on both temperature and molecular weight. All the autocorrelations are well described by Kohlrausch-Williams-Watts equation. Our detailed analysis of the static and dynamic properties of P3HT films show that the calculated static and dynamic properties data can be fit with well-known polymer models. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4767395

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