Monte carlo study of the percolation in two-dimensional polymer systems
The structure of a two-dimensional film formed by adsorbed polymer chains was studied by means of Monte Carlo simulations. The polymer chains were represented by linear sequences of lattice beads and positions of these beads were restricted to vertices of a two-dimensional square lattice. Two differ...
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| Veröffentlicht in: | Journal of molecular modeling 2013-10, Vol.19 (10), p.4251-4258 |
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| creator | Pawłowska, Monika Sikorski, Andrzej |
| description | The structure of a two-dimensional film formed by adsorbed polymer chains was studied by means of Monte Carlo simulations. The polymer chains were represented by linear sequences of lattice beads and positions of these beads were restricted to vertices of a two-dimensional square lattice. Two different Monte Carlo methods were employed to determine the properties of the model system. The first was the random sequential adsorption (RSA) and the second one was based on Monte Carlo simulations with a Verdier-Stockmayer sampling algorithm. The methodology concerning the determination of the percolation thresholds for an infinite chain system was discussed. The influence of the chain length on both thresholds was presented and discussed. It was shown that the RSA method gave considerably lower thresholds for longer chains. This behavior can be explained by a different pool of chain conformations used in the calculations in both methods under consideration.
Figure
The percolation cluster (in red) in the system consisting of long flexible chains |
| doi_str_mv | 10.1007/s00894-013-1892-y |
| format | Article |
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Figure
The percolation cluster (in red) in the system consisting of long flexible chains</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-013-1892-y</identifier><identifier>PMID: 23765040</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Molecular Medicine ; Original Paper ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2013-10, Vol.19 (10), p.4251-4258</ispartof><rights>The Author(s) 2013</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c442t-3ebffb89d5a82eeafbaf6a80c3e9969086c7a2b0626d8a5ec8be4a0dbe1335213</citedby><cites>FETCH-LOGICAL-c442t-3ebffb89d5a82eeafbaf6a80c3e9969086c7a2b0626d8a5ec8be4a0dbe1335213</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-013-1892-y$$EPDF$$P50$$Gspringer$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-013-1892-y$$EHTML$$P50$$Gspringer$$Hfree_for_read</linktohtml><link.rule.ids>230,314,776,780,881,27903,27904,41467,42536,51297</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/23765040$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Pawłowska, Monika</creatorcontrib><creatorcontrib>Sikorski, Andrzej</creatorcontrib><title>Monte carlo study of the percolation in two-dimensional polymer systems</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>The structure of a two-dimensional film formed by adsorbed polymer chains was studied by means of Monte Carlo simulations. The polymer chains were represented by linear sequences of lattice beads and positions of these beads were restricted to vertices of a two-dimensional square lattice. Two different Monte Carlo methods were employed to determine the properties of the model system. The first was the random sequential adsorption (RSA) and the second one was based on Monte Carlo simulations with a Verdier-Stockmayer sampling algorithm. The methodology concerning the determination of the percolation thresholds for an infinite chain system was discussed. The influence of the chain length on both thresholds was presented and discussed. It was shown that the RSA method gave considerably lower thresholds for longer chains. This behavior can be explained by a different pool of chain conformations used in the calculations in both methods under consideration.
Figure
The percolation cluster (in red) in the system consisting of long flexible chains</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><recordid>eNp9UU1r3DAQFSEhWZL9Ab0UHXNRO_qwLV8KZUmTwpZe2rOQ5fGug21tJbnF_74KuwnJJaeBeR8zvEfIBw6fOED1OQLoWjHgknFdC7ackRXUSrMChDwnK15yYKJWcEXWMT4CABdFWQhxSa6ErMoCFKzI_Q8_JaTOhsHTmOZ2ob6jaY_0gMH5wabeT7SfaPrnWduPOMW8sAM9-GEZMdC4xIRjvCEXnR0irk_zmvz-dvdr88C2P--_b75umVNKJCax6bpG121htUC0XWO70mpwEuu6rEGXrrKigVKUrbYFOt2gstA2yKUsBJfX5MvR9zA3I7YOpxTsYA6hH21YjLe9eYtM_d7s_F8jq0pnfTa4PRkE_2fGmMzYR4fDYCf0czRcSVUpqasqU_mR6oKPMWD3coaDeerAHDswuQPz1IFZsubj6_9eFM-JZ4I4EmKGph0G8-jnkBON77j-BwbflOU</recordid><startdate>20131001</startdate><enddate>20131001</enddate><creator>Pawłowska, Monika</creator><creator>Sikorski, Andrzej</creator><general>Springer Berlin Heidelberg</general><scope>C6C</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20131001</creationdate><title>Monte carlo study of the percolation in two-dimensional polymer systems</title><author>Pawłowska, Monika ; Sikorski, Andrzej</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c442t-3ebffb89d5a82eeafbaf6a80c3e9969086c7a2b0626d8a5ec8be4a0dbe1335213</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pawłowska, Monika</creatorcontrib><creatorcontrib>Sikorski, Andrzej</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Pawłowska, Monika</au><au>Sikorski, Andrzej</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Monte carlo study of the percolation in two-dimensional polymer systems</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2013-10-01</date><risdate>2013</risdate><volume>19</volume><issue>10</issue><spage>4251</spage><epage>4258</epage><pages>4251-4258</pages><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The structure of a two-dimensional film formed by adsorbed polymer chains was studied by means of Monte Carlo simulations. The polymer chains were represented by linear sequences of lattice beads and positions of these beads were restricted to vertices of a two-dimensional square lattice. Two different Monte Carlo methods were employed to determine the properties of the model system. The first was the random sequential adsorption (RSA) and the second one was based on Monte Carlo simulations with a Verdier-Stockmayer sampling algorithm. The methodology concerning the determination of the percolation thresholds for an infinite chain system was discussed. The influence of the chain length on both thresholds was presented and discussed. It was shown that the RSA method gave considerably lower thresholds for longer chains. This behavior can be explained by a different pool of chain conformations used in the calculations in both methods under consideration.
Figure
The percolation cluster (in red) in the system consisting of long flexible chains</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>23765040</pmid><doi>10.1007/s00894-013-1892-y</doi><tpages>8</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry |
| title | Monte carlo study of the percolation in two-dimensional polymer systems |
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