Dynamic Monte Carlo Simulation of the l,l‐Lactide Ring‐Opening Polymerization
In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo (MC) numerical method. A c...
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| Veröffentlicht in: | Macromolecular reaction engineering 2017-02, Vol.11 (1), p.n/a |
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| creator | Meimaroglou, Dimitrios Pladis, Prokopios Kiparissides, Costas |
| description | In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo (MC) numerical method. A comprehensive mathematical model is developed based on a detailed kinetic mechanism to predict the dynamic evolution of monomer conversion and molecular weight distribution. The validity of the implemented kinetic model and the accuracy of the produced simulation results are assessed via a direct comparison with theoretical predictions of the average molecular properties by the method of moments as well as with available experimental data. The effects of monomer to initiator molar ratio and polymerization temperature on the polymerization rate and average molecular weight properties of polylactide are studied.
In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo numerical method. |
| doi_str_mv | 10.1002/mren.201600039 |
| format | Article |
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In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo numerical method.</description><identifier>ISSN: 1862-832X</identifier><identifier>EISSN: 1862-8338</identifier><identifier>DOI: 10.1002/mren.201600039</identifier><language>eng</language><publisher>Weinheim: Wiley Subscription Services, Inc</publisher><subject>Chemical and Process Engineering ; Chemical engineering ; Chemical Sciences ; Computer Science ; Engineering Sciences ; kinetic model ; Modeling and Simulation ; Molecular weight ; molecular weight distribution ; Monte Carlo ; Monte Carlo simulation ; Polymerization ; Polymers ; ring‐opening polymerization of l,l‐lactide ; stochastic</subject><ispartof>Macromolecular reaction engineering, 2017-02, Vol.11 (1), p.n/a</ispartof><rights>2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><rights>2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3039-48cfe12cffab633da5b5412288b849bd457bf36f43d40b824294f51d892370973</citedby><cites>FETCH-LOGICAL-c3039-48cfe12cffab633da5b5412288b849bd457bf36f43d40b824294f51d892370973</cites><orcidid>0000-0001-7411-958X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fmren.201600039$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fmren.201600039$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,780,784,885,1416,27922,27923,45572,45573</link.rule.ids><backlink>$$Uhttps://hal.univ-lorraine.fr/hal-02140151$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Meimaroglou, Dimitrios</creatorcontrib><creatorcontrib>Pladis, Prokopios</creatorcontrib><creatorcontrib>Kiparissides, Costas</creatorcontrib><title>Dynamic Monte Carlo Simulation of the l,l‐Lactide Ring‐Opening Polymerization</title><title>Macromolecular reaction engineering</title><description>In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo (MC) numerical method. A comprehensive mathematical model is developed based on a detailed kinetic mechanism to predict the dynamic evolution of monomer conversion and molecular weight distribution. The validity of the implemented kinetic model and the accuracy of the produced simulation results are assessed via a direct comparison with theoretical predictions of the average molecular properties by the method of moments as well as with available experimental data. The effects of monomer to initiator molar ratio and polymerization temperature on the polymerization rate and average molecular weight properties of polylactide are studied.
In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo numerical method.</description><subject>Chemical and Process Engineering</subject><subject>Chemical engineering</subject><subject>Chemical Sciences</subject><subject>Computer Science</subject><subject>Engineering Sciences</subject><subject>kinetic model</subject><subject>Modeling and Simulation</subject><subject>Molecular weight</subject><subject>molecular weight distribution</subject><subject>Monte Carlo</subject><subject>Monte Carlo simulation</subject><subject>Polymerization</subject><subject>Polymers</subject><subject>ring‐opening polymerization of l,l‐lactide</subject><subject>stochastic</subject><issn>1862-832X</issn><issn>1862-8338</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNqFkL9OwzAQhyMEEqWwMkdiQiLF_9LaY1UKRUopFJDYLCexqSsnLk4KChOPwDPyJLgElZFb7mx9v9PpC4JjCHoQAHReOFn2EIB9AABmO0EH0j6KKMZ0dzujp_3goKqWAMS-WCe4u2hKUegsnNqyluFIOGPDe12sjai1LUOrwnohQ3Nmvj4-E5HVOpfhXJfP_jlbydJP4a01TSGdfv-JHAZ7SphKHv32bvB4OX4YTaJkdnU9GiZRhv15EaGZkhBlSom0j3Eu4jQmECFKU0pYmpN4kCrcVwTnBKQUEcSIimFOGcIDwAa4G5y2exfC8JXThXANt0LzyTDhmz-AIAEwhq_Qsyctu3L2ZS2rmi_t2pX-PO7FMEZib81TvZbKnK0qJ9V2LQR8o5hvFPOtYh9gbeBNG9n8Q_PpfHzzl_0G5hiAOQ</recordid><startdate>201702</startdate><enddate>201702</enddate><creator>Meimaroglou, Dimitrios</creator><creator>Pladis, Prokopios</creator><creator>Kiparissides, Costas</creator><general>Wiley Subscription Services, Inc</general><general>Wiley-VCH Verlag</general><scope>AAYXX</scope><scope>CITATION</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0001-7411-958X</orcidid></search><sort><creationdate>201702</creationdate><title>Dynamic Monte Carlo Simulation of the l,l‐Lactide Ring‐Opening Polymerization</title><author>Meimaroglou, Dimitrios ; Pladis, Prokopios ; Kiparissides, Costas</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3039-48cfe12cffab633da5b5412288b849bd457bf36f43d40b824294f51d892370973</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Chemical and Process Engineering</topic><topic>Chemical engineering</topic><topic>Chemical Sciences</topic><topic>Computer Science</topic><topic>Engineering Sciences</topic><topic>kinetic model</topic><topic>Modeling and Simulation</topic><topic>Molecular weight</topic><topic>molecular weight distribution</topic><topic>Monte Carlo</topic><topic>Monte Carlo simulation</topic><topic>Polymerization</topic><topic>Polymers</topic><topic>ring‐opening polymerization of l,l‐lactide</topic><topic>stochastic</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Meimaroglou, Dimitrios</creatorcontrib><creatorcontrib>Pladis, Prokopios</creatorcontrib><creatorcontrib>Kiparissides, Costas</creatorcontrib><collection>CrossRef</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Macromolecular reaction engineering</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Meimaroglou, Dimitrios</au><au>Pladis, Prokopios</au><au>Kiparissides, Costas</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dynamic Monte Carlo Simulation of the l,l‐Lactide Ring‐Opening Polymerization</atitle><jtitle>Macromolecular reaction engineering</jtitle><date>2017-02</date><risdate>2017</risdate><volume>11</volume><issue>1</issue><epage>n/a</epage><issn>1862-832X</issn><eissn>1862-8338</eissn><abstract>In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo (MC) numerical method. A comprehensive mathematical model is developed based on a detailed kinetic mechanism to predict the dynamic evolution of monomer conversion and molecular weight distribution. The validity of the implemented kinetic model and the accuracy of the produced simulation results are assessed via a direct comparison with theoretical predictions of the average molecular properties by the method of moments as well as with available experimental data. The effects of monomer to initiator molar ratio and polymerization temperature on the polymerization rate and average molecular weight properties of polylactide are studied.
In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo numerical method.</abstract><cop>Weinheim</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/mren.201600039</doi><tpages>14</tpages><orcidid>https://orcid.org/0000-0001-7411-958X</orcidid></addata></record> |
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| subjects | Chemical and Process Engineering Chemical engineering Chemical Sciences Computer Science Engineering Sciences kinetic model Modeling and Simulation Molecular weight molecular weight distribution Monte Carlo Monte Carlo simulation Polymerization Polymers ring‐opening polymerization of l,l‐lactide stochastic |
| title | Dynamic Monte Carlo Simulation of the l,l‐Lactide Ring‐Opening Polymerization |
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