Chain conformations and phase separation in polymer solutions with varying solvent quality
| dc.contributor.author | Huang, Yisheng | en |
| dc.contributor.author | Cheng, Shengfeng | en |
| dc.date.accessioned | 2024-02-27T13:28:04Z | en |
| dc.date.available | 2024-02-27T13:28:04Z | en |
| dc.date.issued | 2021-10-02 | en |
| dc.description.abstract | Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength between the polymer and solvent is varied. Results show that when the polymer-solvent interaction is unfavorable, the chain collapses as one would expect in a poor solvent. For more attractive polymer-solvent interactions, the solvent quality improves and the chain is increasingly solvated and exhibits ideal and then swollen conformations. However, as the polymer-solvent interaction strength is increased further to be more than about twice the strength of the polymer-polymer and solvent-solvent interactions, the chain exhibits an unexpected collapsing behavior. Correspondingly, for strong polymer-solvent attractions, phase separation is observed in the solutions of multiple chains. These results indicate that the solvent becomes effectively poor again at very attractive polymer-solvent interactions. Nonetheless, the mechanism of chain collapsing and phase separation in this limit differs from the case with a poor solvent rendered by unfavorable polymer-solvent interactions. In the latter, the solvent is excluded from the domain of the collapsed chains while in the former, the solvent is still present in the pervaded volume of a collapsed chain or in the polymer-rich domain that phase separates from the pure solvent. In the limit of strong polymer-solvent attractions, the solvent behaves as a glue to stick monomers together, causing a single chain to collapse and multiple chains to aggregate and phase separate. | en |
| dc.description.version | Submitted version | en |
| dc.format.extent | Pages 2819-2831 | en |
| dc.format.extent | 13 page(s) | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.doi | https://doi.org/10.1002/pol.20210526 | en |
| dc.identifier.eissn | 2642-4169 | en |
| dc.identifier.issn | 2642-4150 | en |
| dc.identifier.issue | 22 | en |
| dc.identifier.orcid | Cheng, Shengfeng [0000-0002-6066-2968] | en |
| dc.identifier.uri | https://hdl.handle.net/10919/118176 | en |
| dc.identifier.volume | 59 | en |
| dc.language.iso | en | en |
| dc.publisher | Wiley | en |
| dc.rights | In Copyright | en |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
| dc.title | Chain conformations and phase separation in polymer solutions with varying solvent quality | en |
| dc.title.serial | Journal of Polymer Science | en |
| dc.type | Article | en |
| dc.type.dcmitype | Text | en |
| dc.type.other | Article | en |
| dc.type.other | Journal | en |
| pubs.organisational-group | /Virginia Tech | en |
| pubs.organisational-group | /Virginia Tech/Science | en |
| pubs.organisational-group | /Virginia Tech/Science/Physics | en |
| pubs.organisational-group | /Virginia Tech/All T&R Faculty | en |
| pubs.organisational-group | /Virginia Tech/Science/COS T&R Faculty | en |