Molecular simulation of structure, thermodynamic and transport properties of polyacrylonitrile, polystyrene and their alternating copolymers in high temperatures

Karanikas, S.; Economou, Ioannis G.

doi:10.1016/j.eurpolymj.2010.09.041

Cited by 18 publications

(11 citation statements)

References 18 publications

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“…Note that there have been studies involving the simulation of polymer melts without consideration for electrostatic interactions, i.e., with partial charges equal to zero [39][40][41]. At the same time, the correct ness of this approach for polymers containing polar groups, in particular, PIs, remains still open question.…”

Section: Introductionmentioning

confidence: 99%

Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields

et al. 2014

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Section: Introductionmentioning

confidence: 99%

Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields

et al. 2014

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“…For butane and octane, the NERD potential model was used [53]. For polystyrene, the potential model developed by Karanikas and Economou was used [54]. Both of the models are united atom and contain van der Waals, bond, angle, and torsion potentials, with polystyrene also containing an improper potential.…”

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confidence: 99%

Application of atomic stress to compute heat flux via molecular dynamics for systems with many-body interactions

et al. 2019

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Although the computation of heat flux and thermal conductivity either via Fourier's law or the Green-Kubo relation has become a common task in molecular dynamics simulation, contributions of three-body and larger many-body interactions have always proved problematic to compute. In recent years, due to the success when applying to pressure tensor computation, atomic stress approximation has been widely used to calculate heat flux, where the LAMMPS molecular dynamics package is the most prominent propagator. We demonstrated that the atomic stress approximation, while adequate for obtaining pressure, produces erroneous results in the case of heat flux when applied to systems with many-body interactions, such as angle, torsion, or improper potentials. This also produces incorrect thermal conductivity values. To remedy this deficiency, by starting from a strict formulation of heat flux with many-body interactions, we reworked the atomic stress definition which resulted in only a simple modification. We modified the LAMMPS package accordingly to demonstrate that the new atomic stress approximation produces excellent results close to that of a rigid formulation.

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“…Accordingly, it is pursued the utilization of different approaches that can disrupt the long range order and can allow the melt processing to occur at lower temperatures, e.g. 100°C above the glass transition temperature [20].…”

Section: Introductionmentioning

confidence: 99%

Influence of spacer group on the structure and thermal properties of copolymers based on acrylonitrile and methacrylic 1,3-thiazole and 1,2,3-triazole derivatives

Tejero

López

2015

European Polymer Journal

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Molecular simulation of structure, thermodynamic and transport properties of polyacrylonitrile, polystyrene and their alternating copolymers in high temperatures

Cited by 18 publications

References 18 publications

Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields

Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields

Application of atomic stress to compute heat flux via molecular dynamics for systems with many-body interactions

Influence of spacer group on the structure and thermal properties of copolymers based on acrylonitrile and methacrylic 1,3-thiazole and 1,2,3-triazole derivatives

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