The Caloric Curve of Polymers from the Adaptive Tempering Monte Carlo Method

Helmick, Greg; Abere, Yoseph; Blaisten‐Barojas, Estela

doi:10.1007/978-3-030-69984-0_19

Cited by 1 publication

(1 citation statement)

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“…The MC method is a Markov chain MC that generates a concatenated sequence of configurations based upon sampling from the Boltzmann distribution [33]. The MC simulations were implemented in the isothermal-isobaric ensemble (NPT) with an in-house, custom implementation [34,35] of the sampling acceptance rule min {1, exp (−…”

Section: Methods and Modelsmentioning

confidence: 99%

Modeling oxidised polypyrrole in the condensed phase with a novel force field

Abere¹,

Helmick²,

Blaisten‐Barojas³

2022

J. Phys.: Condens. Matter

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A novel model potential is developed for simulating oxidised oligopyrroles in condensed phases. The force field is a coarse grained model that represents the pyrrole monomers as planar rigid bodies with fixed charge and dipole moment and the chlorine dopants as point atomic charges. The analytic function contains 17 adjustable parameters that are initially fitted on a database of small structures calculated within all-electron density functional theory. A subsequent potential function refinement is pursued with a battery of condensed phase isothermal–isobaric Metropolis Monte Carlo in-silico simulations at ambient conditions with the goal of implementing a hybrid parametrization protocol enabling agreement with experimentally known thermodynamic properties of oxidised polypyrrole. The condensed system is composed of oligomers containing 12 monomers with a 1:3 dopant-to-monomer concentration. The final set of force field optimised parameters yields an equilibrium density of the condensed system at ambient conditions in excellent agreement with oxidised polypyrrole samples synthesised in wet-laboratories.

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Section: Methods and Modelsmentioning

confidence: 99%