Dendritic brushes under theta and poor solvent conditions
The effects of solvent quality on the internal stratification of polymer brushes formed by dendron polymers up to third generation were studied by means of molecular dynamics simulations with Langevin thermostat. The distributions of polymer units, of the free ends, the radii of gyration, and the ba...
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Veröffentlicht in: | The Journal of chemical physics 2013-07, Vol.139 (4), p.044913-044913 |
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creator | Gergidis, Leonidas N Kalogirou, Andreas Charalambopoulos, Antonios Vlahos, Costas |
description | The effects of solvent quality on the internal stratification of polymer brushes formed by dendron polymers up to third generation were studied by means of molecular dynamics simulations with Langevin thermostat. The distributions of polymer units, of the free ends, the radii of gyration, and the back folding probabilities of the dendritic spacers were studied at the macroscopic states of theta and poor solvent. For high grafting densities we observed a small decrease in the height of the brush as the solvent quality decreases. The internal stratification in theta solvent was similar to the one we found in good solvent, with two and in some cases three kinds of populations containing short dendrons with weakly extended spacers, intermediate-height dendrons, and tall dendrons with highly stretched spacers. The differences increase as the grafting density decreases and single dendron populations were evident in theta and poor solvent. In poor solvent at low grafting densities, solvent micelles, polymeric pinned lamellae, spherical and single chain collapsed micelles were observed. The scaling dependence of the height of the dendritic brush at high density brushes for both solvents was found to be in agreement with existing analytical results. |
doi_str_mv | 10.1063/1.4816709 |
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The distributions of polymer units, of the free ends, the radii of gyration, and the back folding probabilities of the dendritic spacers were studied at the macroscopic states of theta and poor solvent. For high grafting densities we observed a small decrease in the height of the brush as the solvent quality decreases. The internal stratification in theta solvent was similar to the one we found in good solvent, with two and in some cases three kinds of populations containing short dendrons with weakly extended spacers, intermediate-height dendrons, and tall dendrons with highly stretched spacers. The differences increase as the grafting density decreases and single dendron populations were evident in theta and poor solvent. In poor solvent at low grafting densities, solvent micelles, polymeric pinned lamellae, spherical and single chain collapsed micelles were observed. 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The scaling dependence of the height of the dendritic brush at high density brushes for both solvents was found to be in agreement with existing analytical results.</description><subject>Brushes</subject><subject>Dendrimers - chemistry</subject><subject>Micelles</subject><subject>Models, Molecular</subject><subject>Molecular Dynamics Simulation</subject><subject>Solvents - chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqN0DtPwzAUBWALgWgpDPwBlBGGlHv9ij2ilpdUiQVmy7UdNSiNi50g8e8JamFmujq6n85wCLlEmCNIdotzrlBWoI_IFEHpspIajskUgGKpJcgJOcv5HQCwovyUTCjTQIGKKdHL0PnU9I0r1mnIm5CLofMhFf0m9LawnS92MaYix_YzdH3hYudHHbt8Tk5q2-Zwcbgz8vZw_7p4Klcvj8-Lu1XpmOJ9STlnILz1qJnTqCrFFQjNxqCpDEwybgMfH1YgF0prtxZBuppyLbx3NZuR633vLsWPIeTebJvsQtvaLsQhG-SVEJxJ5P-gWAlGNVQjvdlTl2LOKdRml5qtTV8GwfyMatAcRh3t1aF2WG-D_5O_K7JvnB1uqA</recordid><startdate>20130728</startdate><enddate>20130728</enddate><creator>Gergidis, Leonidas N</creator><creator>Kalogirou, Andreas</creator><creator>Charalambopoulos, Antonios</creator><creator>Vlahos, Costas</creator><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20130728</creationdate><title>Dendritic brushes under theta and poor solvent conditions</title><author>Gergidis, Leonidas N ; Kalogirou, Andreas ; Charalambopoulos, Antonios ; Vlahos, Costas</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c384t-244305dad193c918784805933c9926e3634ae4918a5145899cb5e6cf2495ddcf3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Brushes</topic><topic>Dendrimers - chemistry</topic><topic>Micelles</topic><topic>Models, Molecular</topic><topic>Molecular Dynamics Simulation</topic><topic>Solvents - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gergidis, Leonidas N</creatorcontrib><creatorcontrib>Kalogirou, Andreas</creatorcontrib><creatorcontrib>Charalambopoulos, Antonios</creatorcontrib><creatorcontrib>Vlahos, Costas</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gergidis, Leonidas N</au><au>Kalogirou, Andreas</au><au>Charalambopoulos, Antonios</au><au>Vlahos, Costas</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dendritic brushes under theta and poor solvent conditions</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2013-07-28</date><risdate>2013</risdate><volume>139</volume><issue>4</issue><spage>044913</spage><epage>044913</epage><pages>044913-044913</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>The effects of solvent quality on the internal stratification of polymer brushes formed by dendron polymers up to third generation were studied by means of molecular dynamics simulations with Langevin thermostat. 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The scaling dependence of the height of the dendritic brush at high density brushes for both solvents was found to be in agreement with existing analytical results.</abstract><cop>United States</cop><pmid>23902025</pmid><doi>10.1063/1.4816709</doi><tpages>1</tpages></addata></record> |
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subjects | Brushes Dendrimers - chemistry Micelles Models, Molecular Molecular Dynamics Simulation Solvents - chemistry |
title | Dendritic brushes under theta and poor solvent conditions |
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