Monte Carlo study of oligopyrroles in condensed phases.
A classical model potential to simulate pyrrole oligomers in condensed phases is developed in this work. The new potential contains ten parameters that are optimized on a database of energy points calculated within the density functional theory approach. Based on this potential the condensed phase of systems composed of pyrrole oligomers with 4 and 12 monomers is studied as a function of system density. The binding energy, end-to-end distance, radius of gyration, vector and orientational order parameters, and pair correlation functions are reported at T=300 K. The mechanical equilibrium density is determined for both systems. The bulk modulus is reported at these densities, showing that systems composed of short oligomers are softer than systems containing longer oligomers. Analysis of pair correlation functions and order parameters indicates that at equilibrium the system of short oligomers has characteristics of a liquid while the system of longer oligomers shows a chain stacking trend.
Dai
Yafei
Y
Computational Materials Science Center and Department of Computational and Data Sciences, George Mason University, Fairfax, Virginia 22030, USA.
Blaisten-Barojas
Estela
E