A multiscale simulation of amorphous polystyrene

Wichai, Kamonthira; Vao‐soongnern, Visit

doi:10.1007/s10965-021-02453-w

Cited by 13 publications

(2 citation statements)

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“…The intermolecular radial distribution functions (RDF) for carbon backbone atom pairs of PP are presented in Figure a (see Figure 6a for PS in ref. [ 37 ] ). The packing of isotactic, syndiotactic , and atactic chains is quite similar.…”

Section: Solubility Parametermentioning

confidence: 99%

“…In recent year, we have extended this method to cover an efficient step to construct and relax the fully atomistic models of bulk amorphous polymers. [36][37][38] Herein, we illustrate the simulation technique for PP with different tacticity in comparison to PS. To validate the models, molecular and material properties are compared with experimental results.…”

Section: Introductionmentioning

confidence: 99%

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An Efficient Method to Generate Dense Amorphous Structures for Molecular Simulation of Vinyl Polymers

Wichai

Sukhonthamethirat

Kusinram

et al. 2023

Macromolecular Symposia

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An efficient technique to construct dense amorphous polymers at the bulk density is illustrated for two vinyl polymers, i.e., PVX, –[CH2–CH(X)]–. Bulk amorphous polypropylene (PP) and polystyrene (PS) structures are generated starting from coarse‐graining polymer chains and are mapped onto the second nearest neighbor diamond (2nnd) lattice. PVX are represented by the rotational isomeric state (RIS) model and non‐bonded interactions are treated by the Lennard–Jones (LJ) potential function. Lattice Monte Carlo (MC) simulation is utilized to equilibrate coarse‐grained (C) PVX and the fully atomistic models can be recovered by the reverse‐mapping procedure to restore the missing atoms. After geometry optimization, chain and material properties of bulk PVX structure are computed to validate the atomistic models including conformational characteristics, Hildebrand solubility parameter, pair correlation function, and scattering structure factor.

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Section: Solubility Parametermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%