Hairy Gels: A Computational Study
We present results of MD and MC simulations of the equilibrium properties of swelling gels with comb-like or bottlebrush subchains and compare them to scaling-theory predictions. In accordance with theory, the simulation results demonstrate that swelling coefficient of the gel increases as a functio...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Gels |
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| Online Access: | https://www.mdpi.com/2310-2861/8/12/793 |
| _version_ | 1797458055824146432 |
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| author | Filip Uhlik Oleg V. Rud Oleg V. Borisov Ekaterina B. Zhulina |
| author_facet | Filip Uhlik Oleg V. Rud Oleg V. Borisov Ekaterina B. Zhulina |
| author_sort | Filip Uhlik |
| collection | DOAJ |
| description | We present results of MD and MC simulations of the equilibrium properties of swelling gels with comb-like or bottlebrush subchains and compare them to scaling-theory predictions. In accordance with theory, the simulation results demonstrate that swelling coefficient of the gel increases as a function of the polymerization degree of the main chains and exhibits a very weak maximum (or is virtually constant) as a function of the polymerization degree and grafting density of side chains. The bulk osmotic modulus passes through a shallow minimum as the polymerization degree of the side chains increases. This minimum is attributed to the onset of overlap of side chains belonging to different bottlebrush strands in the swollen gel. |
| first_indexed | 2024-03-09T16:31:37Z |
| format | Article |
| id | doaj.art-9c8beb8b70d64f51a67253b819c3fe34 |
| institution | Directory Open Access Journal |
| issn | 2310-2861 |
| language | English |
| last_indexed | 2024-03-09T16:31:37Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Gels |
| spelling | doaj.art-9c8beb8b70d64f51a67253b819c3fe342023-11-24T15:01:08ZengMDPI AGGels2310-28612022-12-0181279310.3390/gels8120793Hairy Gels: A Computational StudyFilip Uhlik0Oleg V. Rud1Oleg V. Borisov2Ekaterina B. Zhulina3Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 128 00 Prague, Czech RepublicDepartment of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 128 00 Prague, Czech RepublicInstitute of Macromolecular Compounds of the Russian Academy of Sciences, 199004 St. Petersburg, RussiaInstitute of Macromolecular Compounds of the Russian Academy of Sciences, 199004 St. Petersburg, RussiaWe present results of MD and MC simulations of the equilibrium properties of swelling gels with comb-like or bottlebrush subchains and compare them to scaling-theory predictions. In accordance with theory, the simulation results demonstrate that swelling coefficient of the gel increases as a function of the polymerization degree of the main chains and exhibits a very weak maximum (or is virtually constant) as a function of the polymerization degree and grafting density of side chains. The bulk osmotic modulus passes through a shallow minimum as the polymerization degree of the side chains increases. This minimum is attributed to the onset of overlap of side chains belonging to different bottlebrush strands in the swollen gel.https://www.mdpi.com/2310-2861/8/12/793gelsbottlebrushscaling theoryMonte Carlomolecular dynamics |
| spellingShingle | Filip Uhlik Oleg V. Rud Oleg V. Borisov Ekaterina B. Zhulina Hairy Gels: A Computational Study Gels gels bottlebrush scaling theory Monte Carlo molecular dynamics |
| title | Hairy Gels: A Computational Study |
| title_full | Hairy Gels: A Computational Study |
| title_fullStr | Hairy Gels: A Computational Study |
| title_full_unstemmed | Hairy Gels: A Computational Study |
| title_short | Hairy Gels: A Computational Study |
| title_sort | hairy gels a computational study |
| topic | gels bottlebrush scaling theory Monte Carlo molecular dynamics |
| url | https://www.mdpi.com/2310-2861/8/12/793 |
| work_keys_str_mv | AT filipuhlik hairygelsacomputationalstudy AT olegvrud hairygelsacomputationalstudy AT olegvborisov hairygelsacomputationalstudy AT ekaterinabzhulina hairygelsacomputationalstudy |