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Characterizing structure and properties of dry and wet polyethylene glycol using multi-scale simulations

Abstract

Simulation results of polyethylene glycol by employing a multi-scale approach combining mesoscopic and atomistic scales to characterize its structural, material and thermal properties in dry and wet environments are reported. After a meso-structure is created, DPD simulations with explicit hydrogen bond attraction are run for a molecular understanding of PEG oligomers. The meso-structure is analysed by end-to-end distance and radius of gyration values, where we notice that water has an effect that makes chains more flexible compared to the dry material, i.e., acts as a ‘plasticizer’ (as observed experimentally). Moreover, the helix formation of PEG chains is monitored from meso-scale simulations and a higher distribution of helical chain formation is found for wet PEG. Following the DPD simulations, a reverse-mapping algorithm is used to insert atomistic detail to mesoscopic configuration in order to run atomistic molecular dynamics simulations to calculate material properties. The comparison of the elastic properties in dry and wet environment shows that PEG becomes less compressible and more elastic upon addition of water. Moreover, the estimated coefficient of thermal expansion is in good agreement with the experimental value of a lower molecular weight PEG.

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Publication details

The article was received on 20 Mar 2018, accepted on 13 Apr 2018 and first published on 13 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01802B
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Characterizing structure and properties of dry and wet polyethylene glycol using multi-scale simulations

    G. Kacar, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01802B

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