Molecular simulation on relationship between composition and microstructure of PP/PC blend
Identifieur interne : 001050 ( Istex/Corpus ); précédent : 001049; suivant : 001051Molecular simulation on relationship between composition and microstructure of PP/PC blend
Auteurs : Shanshan Dai ; Lin Ye ; Guo-Hua HuSource :
- Journal of Applied Polymer Science [ 0021-8995 ] ; 2012-11-05.
English descriptors
- KwdEn :
- Appl polym, Better compatibility, Bicontinuous phase, Blend, Blend systems, Chem phys, Cocontinuous structure, Color figure, Compatibility, Compatibilized blends, Critical value, Different weight ratio, Equilibrium state, Force field, Free energy, Green beads, Immiscible, Impact strength, Integral structure factor, Interaction parameter, Interaction parameters, Isodensity surface, Krecelen solubility parameters, Larger value, Less immiscible systems, Matrix, Mechanical properties, Mechanical properties tests, Mesodyn, Mesodyn theories, Mesophase order parameter, Microstructure, Molar, Molar volume, Molecular dynamics, Molecular simulation, More immiscible systems, Morphology, Morphology evolution, Online issue, Order parameter, Order parameters, Phase separations, Phase size, Pink beads, Polym, Polymer, Polymer pair, Polymer science, Poor compatibility, Sebs, Separation process, Simulation, Simulation details, Simulation steps, Slower separation process, Solubility, Solubility parameters, Spherical shape, Stable stage, Steps simulation, Stronger immiscibility, Tensile strength, Time evolution, Time step, Transition point, Weight fraction, Wiley periodicals, Zhang.
- Teeft :
- Appl polym, Better compatibility, Bicontinuous phase, Blend, Blend systems, Chem phys, Cocontinuous structure, Color figure, Compatibility, Compatibilized blends, Critical value, Different weight ratio, Equilibrium state, Force field, Free energy, Green beads, Immiscible, Impact strength, Integral structure factor, Interaction parameter, Interaction parameters, Isodensity surface, Krecelen solubility parameters, Larger value, Less immiscible systems, Matrix, Mechanical properties, Mechanical properties tests, Mesodyn, Mesodyn theories, Mesophase order parameter, Microstructure, Molar, Molar volume, Molecular dynamics, Molecular simulation, More immiscible systems, Morphology, Morphology evolution, Online issue, Order parameter, Order parameters, Phase separations, Phase size, Pink beads, Polym, Polymer, Polymer pair, Polymer science, Poor compatibility, Sebs, Separation process, Simulation, Simulation details, Simulation steps, Slower separation process, Solubility, Solubility parameters, Spherical shape, Stable stage, Steps simulation, Stronger immiscibility, Tensile strength, Time evolution, Time step, Transition point, Weight fraction, Wiley periodicals, Zhang.
Abstract
Simulations based on molecular dynamics and mesodyn theories were used to investigate the compatibility, morphology evolution of polypropylene/polycarbonate (PP/PC) blends, and the relationship between the composition and microstructure. Results of Flory–Huggins interaction parameters, integral structure factor, X‐ray intensity, free‐energy density, and order parameters all indicated that phase separations occurred in all PP/PC blend systems, and poor compatibility was exhibited for this polymer pair. The systems of PP/PC = 54/46, PP/PC = 31/69, and PP/PC = 18/82 showed stronger immiscibility and the faster separation process, while the systems of PP/PC = 82/18 and PP/PC = 5/95 showed less immiscibility and a slower separation process. Compared with the results of mechanical properties tests, the appearance of a cocontinuous structure obtained from simulation corresponds to the transition point of impact strength and tensile strength. After transition, the mechanical properties of the blends depended on the properties of the PC matrix, and the impact strength and tensile strength were both clearly enhanced. As the simulation steps increased, the morphology of PP/PC = 54/46 blend developed into a double‐lamellar structure by coarsening of PC phase from initial homogeneous configuration. In addition, the compatibilizing effect of SEBS was also investigated at the microscale, and varying the content of PS block in SEBS has little effect on the morphology of blend. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012
Url:
DOI: 10.1002/app.36977
Links to Exploration step
ISTEX:9FF69E3B46567117327D923F03D131154D3C6E8ALe document en format XML
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Results of Flory–Huggins interaction parameters, integral structure factor, X‐ray intensity, free‐energy density, and order parameters all indicated that phase separations occurred in all PP/PC blend systems, and poor compatibility was exhibited for this polymer pair. The systems of PP/PC = 54/46, PP/PC = 31/69, and PP/PC = 18/82 showed stronger immiscibility and the faster separation process, while the systems of PP/PC = 82/18 and PP/PC = 5/95 showed less immiscibility and a slower separation process. Compared with the results of mechanical properties tests, the appearance of a cocontinuous structure obtained from simulation corresponds to the transition point of impact strength and tensile strength. After transition, the mechanical properties of the blends depended on the properties of the PC matrix, and the impact strength and tensile strength were both clearly enhanced. As the simulation steps increased, the morphology of PP/PC = 54/46 blend developed into a double‐lamellar structure by coarsening of PC phase from initial homogeneous configuration. In addition, the compatibilizing effect of SEBS was also investigated at the microscale, and varying the content of PS block in SEBS has little effect on the morphology of blend. © 2012 Wiley Periodicals, Inc. 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Results of Flory–Huggins interaction parameters, integral structure factor, X‐ray intensity, free‐energy density, and order parameters all indicated that phase separations occurred in all PP/PC blend systems, and poor compatibility was exhibited for this polymer pair. The systems of PP/PC = 54/46, PP/PC = 31/69, and PP/PC = 18/82 showed stronger immiscibility and the faster separation process, while the systems of PP/PC = 82/18 and PP/PC = 5/95 showed less immiscibility and a slower separation process. Compared with the results of mechanical properties tests, the appearance of a cocontinuous structure obtained from simulation corresponds to the transition point of impact strength and tensile strength. After transition, the mechanical properties of the blends depended on the properties of the PC matrix, and the impact strength and tensile strength were both clearly enhanced. As the simulation steps increased, the morphology of PP/PC = 54/46 blend developed into a double‐lamellar structure by coarsening of PC phase from initial homogeneous configuration. In addition, the compatibilizing effect of SEBS was also investigated at the microscale, and varying the content of PS block in SEBS has little effect on the morphology of blend. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012</abstract><qualityIndicators><score>6.678</score><pdfVersion>1.4</pdfVersion><pdfPageSize>612 x 810 pts</pdfPageSize><refBibsNative>true</refBibsNative><abstractCharCount>1539</abstractCharCount><pdfWordCount>3490</pdfWordCount><pdfCharCount>21170</pdfCharCount><pdfPageCount>9</pdfPageCount><abstractWordCount>224</abstractWordCount></qualityIndicators><title>Molecular simulation on relationship between composition and microstructure of PP/PC blend</title><genre><json:string>article</json:string></genre><host><title>Journal of Applied Polymer 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type="first">Shanshan</forename><surname>Dai</surname></persName><affiliation>School of Chemistry and Chemical Engineering, Southwest Petroleum University, 615000 Chengdu, China<address><country key="CN"></country></address></affiliation></author><author xml:id="author-0001" role="corresp"><persName><forename type="first">Lin</forename><surname>Ye</surname></persName><email>yelinwh@126.com</email><affiliation>State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, 610065 Chengdu, China<address><country key="CN"></country></address></affiliation><affiliation>State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, 610065 Chengdu, China===</affiliation></author><author xml:id="author-0002"><persName><forename type="first">Guo‐Hua</forename><surname>Hu</surname></persName><affiliation>Laboratory of Chemical Engineering Sciences, CNRS‐ENSIC‐INPL, 1 rue Grandville BP 20451, 54001 Nancy, 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Results of Flory–Huggins interaction parameters, integral structure factor, X‐ray intensity, free‐energy density, and order parameters all indicated that phase separations occurred in all PP/PC blend systems, and poor compatibility was exhibited for this polymer pair. The systems of PP/PC = 54/46, PP/PC = 31/69, and PP/PC = 18/82 showed stronger immiscibility and the faster separation process, while the systems of PP/PC = 82/18 and PP/PC = 5/95 showed less immiscibility and a slower separation process. Compared with the results of mechanical properties tests, the appearance of a cocontinuous structure obtained from simulation corresponds to the transition point of impact strength and tensile strength. After transition, the mechanical properties of the blends depended on the properties of the PC matrix, and the impact strength and tensile strength were both clearly enhanced. As the simulation steps increased, the morphology of PP/PC = 54/46 blend developed into a double‐lamellar structure by coarsening of PC phase from initial homogeneous configuration. In addition, the compatibilizing effect of SEBS was also investigated at the microscale, and varying the content of PS block in SEBS has little effect on the morphology of blend. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012</p></abstract><abstract xml:lang="en" style="graphical"><p><figure type="box"><media mimeType="image" url="urn:x-wiley:00218995:media:APP36977:gra001"></media></figure></p></abstract><textClass><keywords xml:lang="en"><term xml:id="kwd1">polypropylene</term><term xml:id="kwd2">polycarbonate</term><term xml:id="kwd3">blending</term><term xml:id="kwd4">compatibility</term><term xml:id="kwd5">simulation</term></keywords></textClass><langUsage><language ident="en"></language></langUsage></profileDesc></teiHeader></istex:fulltextTEI><json:item><extension>txt</extension><original>false</original><mimetype>text/plain</mimetype><uri>https://api.istex.fr/document/9FF69E3B46567117327D923F03D131154D3C6E8A/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>Wiley Subscription Services, Inc., A Wiley Company</publisherName><publisherLoc>Hoboken</publisherLoc></publisherInfo><doi registered="yes">10.1002/(ISSN)1097-4628</doi><issn type="print">0021-8995</issn><issn type="electronic">1097-4628</issn><idGroup><id type="product" value="APP"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="JOURNAL OF APPLIED POLYMER SCIENCE">Journal of Applied Polymer Science</title><title type="short">J. Appl. Polym. Sci.</title></titleGroup></publicationMeta><publicationMeta level="part" position="30"><doi origin="wiley" registered="yes">10.1002/app.v126.3</doi><numberingGroup><numbering type="journalVolume" number="126">126</numbering><numbering type="journalIssue">3</numbering></numberingGroup><coverDate startDate="2012-11-05">5 November 2012</coverDate></publicationMeta><publicationMeta level="unit" type="article" position="225" status="forIssue"><doi origin="wiley" registered="yes">10.1002/app.36977</doi><idGroup><id type="unit" value="APP36977"></id></idGroup><countGroup><count type="pageTotal" number="9"></count></countGroup><copyright ownership="publisher">Copyright © 2012 Wiley Periodicals, Inc.</copyright><eventGroup><event type="manuscriptReceived" date="2011-07-24"></event><event type="manuscriptAccepted" date="2012-02-08"></event><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:3.1.6 mode:FullText mathml2tex" date="2012-08-02"></event><event type="publishedOnlineEarlyUnpaginated" date="2012-04-25"></event><event type="firstOnline" date="2012-04-25"></event><event type="publishedOnlineFinalForm" date="2012-08-02"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:4.0.1" date="2014-03-24"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.3.4 mode:FullText" date="2015-02-24"></event></eventGroup><numberingGroup><numbering type="pageFirst">1165</numbering><numbering type="pageLast">1173</numbering></numberingGroup><correspondenceTo>State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, 610065 Chengdu, China===</correspondenceTo><linkGroup><link type="toTypesetVersion" href="file:APP.APP36977.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="14"></count><count type="tableTotal" number="4"></count><count type="referenceTotal" number="22"></count><count type="wordTotal" number="4628"></count></countGroup><titleGroup><title type="main" xml:lang="en">Molecular simulation on relationship between composition and microstructure of PP/PC blend</title><title type="short" xml:lang="en">Composition and Microstructure of PP/PC Blend</title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#af1"><personName><givenNames>Shanshan</givenNames><familyName>Dai</familyName></personName></creator><creator xml:id="au2" creatorRole="author" affiliationRef="#af2" corresponding="yes"><personName><givenNames>Lin</givenNames><familyName>Ye</familyName></personName><contactDetails><email>yelinwh@126.com</email></contactDetails></creator><creator xml:id="au3" creatorRole="author" affiliationRef="#af3 #af4"><personName><givenNames>Guo‐Hua</givenNames><familyName>Hu</familyName></personName></creator></creators><affiliationGroup><affiliation xml:id="af1" countryCode="CN" type="organization"><unparsedAffiliation>School of Chemistry and Chemical Engineering, Southwest Petroleum University, 615000 Chengdu, China</unparsedAffiliation></affiliation><affiliation xml:id="af2" countryCode="CN" type="organization"><unparsedAffiliation>State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, 610065 Chengdu, China</unparsedAffiliation></affiliation><affiliation xml:id="af3" countryCode="FR" type="organization"><unparsedAffiliation>Laboratory of Chemical Engineering Sciences, CNRS‐ENSIC‐INPL, 1 rue Grandville BP 20451, 54001 Nancy, France</unparsedAffiliation></affiliation><affiliation xml:id="af4" countryCode="FR" type="organization"><unparsedAffiliation>Institute Universitaire de France, Maison des Universités, 103 Boulevard Saint‐Michel, 75005 Paris, France</unparsedAffiliation></affiliation></affiliationGroup><keywordGroup xml:lang="en" type="author"><keyword xml:id="kwd1">polypropylene</keyword><keyword xml:id="kwd2">polycarbonate</keyword><keyword xml:id="kwd3">blending</keyword><keyword xml:id="kwd4">compatibility</keyword><keyword xml:id="kwd5">simulation</keyword></keywordGroup><fundingInfo><fundingAgency>National Basic Research Program of China</fundingAgency><fundingNumber>2005CB623800</fundingNumber></fundingInfo><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>Simulations based on molecular dynamics and mesodyn theories were used to investigate the compatibility, morphology evolution of polypropylene/polycarbonate (PP/PC) blends, and the relationship between the composition and microstructure. Results of Flory–Huggins interaction parameters, integral structure factor, X‐ray intensity, free‐energy density, and order parameters all indicated that phase separations occurred in all PP/PC blend systems, and poor compatibility was exhibited for this polymer pair. The systems of PP/PC = 54/46, PP/PC = 31/69, and PP/PC = 18/82 showed stronger immiscibility and the faster separation process, while the systems of PP/PC = 82/18 and PP/PC = 5/95 showed less immiscibility and a slower separation process. Compared with the results of mechanical properties tests, the appearance of a cocontinuous structure obtained from simulation corresponds to the transition point of impact strength and tensile strength. After transition, the mechanical properties of the blends depended on the properties of the PC matrix, and the impact strength and tensile strength were both clearly enhanced. As the simulation steps increased, the morphology of PP/PC = 54/46 blend developed into a double‐lamellar structure by coarsening of PC phase from initial homogeneous configuration. In addition, the compatibilizing effect of SEBS was also investigated at the microscale, and varying the content of PS block in SEBS has little effect on the morphology of blend. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012</p></abstract><abstract type="graphical" xml:lang="en"><p><blockFixed type="graphic"><mediaResourceGroup><mediaResource alt="image" eRights="yes" copyright="Wiley Periodicals, Inc." href="urn:x-wiley:00218995:media:APP36977:gra001"></mediaResource></mediaResourceGroup></blockFixed></p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Molecular simulation on relationship between composition and microstructure of PP/PC blend</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>Composition and Microstructure of PP/PC Blend</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Molecular simulation on relationship between composition and microstructure of PP/PC blend</title></titleInfo><name type="personal"><namePart type="given">Shanshan</namePart><namePart type="family">Dai</namePart><affiliation>School of Chemistry and Chemical Engineering, Southwest Petroleum University, 615000 Chengdu, China</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Lin</namePart><namePart type="family">Ye</namePart><affiliation>State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, 610065 Chengdu, China</affiliation><affiliation>E-mail: yelinwh@126.com</affiliation><affiliation>Correspondence address: State Key Laboratory of Polymer Materials Engineering, Polymer Research Institute of Sichuan University, 610065 Chengdu, China===</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Guo‐Hua</namePart><namePart type="family">Hu</namePart><affiliation>Laboratory of Chemical Engineering Sciences, CNRS‐ENSIC‐INPL, 1 rue Grandville BP 20451, 54001 Nancy, France</affiliation><affiliation>Institute Universitaire de France, Maison des Universités, 103 Boulevard Saint‐Michel, 75005 Paris, France</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article" displayLabel="article" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-6N5SZHKN-D">article</genre><originInfo><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><place><placeTerm type="text">Hoboken</placeTerm></place><dateIssued encoding="w3cdtf">2012-11-05</dateIssued><dateCaptured encoding="w3cdtf">2011-07-24</dateCaptured><dateValid encoding="w3cdtf">2012-02-08</dateValid><copyrightDate encoding="w3cdtf">2012</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><extent unit="figures">14</extent><extent unit="tables">4</extent><extent unit="references">22</extent><extent unit="words">4628</extent></physicalDescription><abstract lang="en">Simulations based on molecular dynamics and mesodyn theories were used to investigate the compatibility, morphology evolution of polypropylene/polycarbonate (PP/PC) blends, and the relationship between the composition and microstructure. Results of Flory–Huggins interaction parameters, integral structure factor, X‐ray intensity, free‐energy density, and order parameters all indicated that phase separations occurred in all PP/PC blend systems, and poor compatibility was exhibited for this polymer pair. The systems of PP/PC = 54/46, PP/PC = 31/69, and PP/PC = 18/82 showed stronger immiscibility and the faster separation process, while the systems of PP/PC = 82/18 and PP/PC = 5/95 showed less immiscibility and a slower separation process. Compared with the results of mechanical properties tests, the appearance of a cocontinuous structure obtained from simulation corresponds to the transition point of impact strength and tensile strength. After transition, the mechanical properties of the blends depended on the properties of the PC matrix, and the impact strength and tensile strength were both clearly enhanced. As the simulation steps increased, the morphology of PP/PC = 54/46 blend developed into a double‐lamellar structure by coarsening of PC phase from initial homogeneous configuration. In addition, the compatibilizing effect of SEBS was also investigated at the microscale, and varying the content of PS block in SEBS has little effect on the morphology of blend. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012</abstract><abstract type="graphical" lang="en"></abstract><note type="funding">National Basic Research Program of China - No. 2005CB623800; </note><subject lang="en"><genre>keywords</genre><topic>polypropylene</topic><topic>polycarbonate</topic><topic>blending</topic><topic>compatibility</topic><topic>simulation</topic></subject><relatedItem type="host"><titleInfo><title>Journal of Applied Polymer Science</title></titleInfo><titleInfo type="abbreviated"><title>J. Appl. Polym. Sci.</title></titleInfo><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><identifier type="ISSN">0021-8995</identifier><identifier type="eISSN">1097-4628</identifier><identifier type="DOI">10.1002/(ISSN)1097-4628</identifier><identifier type="PublisherID">APP</identifier><part><date>2012</date><detail type="volume"><caption>vol.</caption><number>126</number></detail><detail type="issue"><caption>no.</caption><number>3</number></detail><extent unit="pages"><start>1165</start><end>1173</end><total>9</total></extent></part></relatedItem><identifier type="istex">9FF69E3B46567117327D923F03D131154D3C6E8A</identifier><identifier type="ark">ark:/67375/WNG-6GL7ML67-R</identifier><identifier type="DOI">10.1002/app.36977</identifier><identifier type="ArticleID">APP36977</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2012 Wiley Periodicals, Inc.</accessCondition><recordInfo><recordContentSource authority="ISTEX" authorityURI="https://loaded-corpus.data.istex.fr" valueURI="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-L0C46X92-X">wiley</recordContentSource><recordOrigin>Wiley Subscription Services, Inc., A Wiley Company</recordOrigin></recordInfo></mods><json:item><extension>json</extension><original>false</original><mimetype>application/json</mimetype><uri>https://api.istex.fr/document/9FF69E3B46567117327D923F03D131154D3C6E8A/metadata/json</uri></json:item></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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