Modeling polymeric gels: The role of chain fexibility on the structure of physical gels
Using molecular dynamics simulations and a simple model for chain molecules we study the gel formation under different conditions. The main characteristic of the model is the short attractive range of the non-bonding interaction, which leads to the formation of a single percolated cluster trapped in...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Budapest University of Technology
2017-03-01
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| Series: | eXPRESS Polymer Letters |
| Subjects: | |
| Online Access: | http://www.expresspolymlett.com/letolt.php?file=EPL-0007665&mi=cd |
| _version_ | 1818147624135426048 |
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| author | R. G. Pereyra M. A. Al-Maadeed M. A. Carignano |
| author_facet | R. G. Pereyra M. A. Al-Maadeed M. A. Carignano |
| author_sort | R. G. Pereyra |
| collection | DOAJ |
| description | Using molecular dynamics simulations and a simple model for chain molecules we study the gel formation under different conditions. The main characteristic of the model is the short attractive range of the non-bonding interaction, which leads to the formation of a single percolated cluster trapped in long lived metastable state that resemble the properties of polymeric physical gels. The gels are formed by imposing a sudden quenching on well equilibrated high temperature conformations. In particular, we investigated the effect of concentration and polymer persistence length on the resulting percolated structures. Using a Monte Carlo approach, we characterize the size of the cavities that develop inside the bulk of the gels. The results show that polymers with higher persistence length produce gel structures with smaller cavities. |
| first_indexed | 2024-12-11T12:38:12Z |
| format | Article |
| id | doaj.art-61dd5d80dad7481098c2155e3c5fb7db |
| institution | Directory Open Access Journal |
| issn | 1788-618X |
| language | English |
| last_indexed | 2024-12-11T12:38:12Z |
| publishDate | 2017-03-01 |
| publisher | Budapest University of Technology |
| record_format | Article |
| series | eXPRESS Polymer Letters |
| spelling | doaj.art-61dd5d80dad7481098c2155e3c5fb7db2022-12-22T01:07:03ZengBudapest University of TechnologyeXPRESS Polymer Letters1788-618X2017-03-0111319920810.3144/expresspolymlett.2017.21Modeling polymeric gels: The role of chain fexibility on the structure of physical gelsR. G. PereyraM. A. Al-MaadeedM. A. CarignanoUsing molecular dynamics simulations and a simple model for chain molecules we study the gel formation under different conditions. The main characteristic of the model is the short attractive range of the non-bonding interaction, which leads to the formation of a single percolated cluster trapped in long lived metastable state that resemble the properties of polymeric physical gels. The gels are formed by imposing a sudden quenching on well equilibrated high temperature conformations. In particular, we investigated the effect of concentration and polymer persistence length on the resulting percolated structures. Using a Monte Carlo approach, we characterize the size of the cavities that develop inside the bulk of the gels. The results show that polymers with higher persistence length produce gel structures with smaller cavities.http://www.expresspolymlett.com/letolt.php?file=EPL-0007665&mi=cdModeling and simulationPolymer GelsStructural propierties |
| spellingShingle | R. G. Pereyra M. A. Al-Maadeed M. A. Carignano Modeling polymeric gels: The role of chain fexibility on the structure of physical gels eXPRESS Polymer Letters Modeling and simulation Polymer Gels Structural propierties |
| title | Modeling polymeric gels: The role of chain fexibility on the structure of physical gels |
| title_full | Modeling polymeric gels: The role of chain fexibility on the structure of physical gels |
| title_fullStr | Modeling polymeric gels: The role of chain fexibility on the structure of physical gels |
| title_full_unstemmed | Modeling polymeric gels: The role of chain fexibility on the structure of physical gels |
| title_short | Modeling polymeric gels: The role of chain fexibility on the structure of physical gels |
| title_sort | modeling polymeric gels the role of chain fexibility on the structure of physical gels |
| topic | Modeling and simulation Polymer Gels Structural propierties |
| url | http://www.expresspolymlett.com/letolt.php?file=EPL-0007665&mi=cd |
| work_keys_str_mv | AT rgpereyra modelingpolymericgelstheroleofchainfexibilityonthestructureofphysicalgels AT maalmaadeed modelingpolymericgelstheroleofchainfexibilityonthestructureofphysicalgels AT macarignano modelingpolymericgelstheroleofchainfexibilityonthestructureofphysicalgels |