2023
DOI: 10.1016/j.commatsci.2022.111832
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MULTICOMP package for multilevel simulation of polymer nanocomposites

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Cited by 11 publications
(13 citation statements)
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“…In such cases, atomistic methods based on molecular dynamics and Monte Carlo methods can be used to test the predictions for selected polymers. For our multilayer polymer coatings model, we used the implementation of these methods in our MULTICOMP package [48].…”
Section: Multiscale Model Descriptionmentioning
confidence: 99%
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“…In such cases, atomistic methods based on molecular dynamics and Monte Carlo methods can be used to test the predictions for selected polymers. For our multilayer polymer coatings model, we used the implementation of these methods in our MULTICOMP package [48].…”
Section: Multiscale Model Descriptionmentioning
confidence: 99%
“…These models are well known and tested and allow us to calculate many properties of polymeric materials (such as gas transport, Young's modulus, etc.). Previously, we implemented Bicerano's models to predict polymer properties in our MULTICOMP software package [48]. However, the Bicerano approach lacks a model corresponding to the permeability of polymers to water P(H 2 O).…”
Section: The Quantitative Structure-property Correlationsmentioning
confidence: 99%
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