A molecular dynamic simulation method to elucidate the interaction mechanism of nano-SiO2 in polymer blends
A molecular dynamics simulation is employed to investigate the effects of nano-SiO 2 particles on the properties of polyvinyl alcohol (PVA)/poly(vinyl pyrrolidone) (PVP) blends and demonstrate the interaction mechanism of nano-SiO 2 particles in blend systems. Six blend systems with different concen...
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| Veröffentlicht in: | Journal of materials science 2017-11, Vol.52 (21), p.12889-12901 |
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| creator | Wei, Qinghua Zhang, Yingfeng Wang, Yanen Yang, Mingming |
| description | A molecular dynamics simulation is employed to investigate the effects of nano-SiO
2
particles on the properties of polyvinyl alcohol (PVA)/poly(vinyl pyrrolidone) (PVP) blends and demonstrate the interaction mechanism of nano-SiO
2
particles in blend systems. Six blend systems with different concentrations of SiO
2
particles (0–12.8%) and two interfacial interaction models of polymers on the SiO
2
surface were designed and analyzed in terms of density distribution, mechanical properties, fractional free volume, and X-ray diffraction patterns. The incorporation of nano-SiO
2
particles into the PVA/PVP blend systems increased their mechanical properties, densities, and semicrystalline character. Density distribution analysis indicated PVA molecular chains are more easily adsorbed on the SiO
2
surface than PVP molecular chains. Finally, an analysis of binding energies and pair correlation functions of interfacial interaction models revealed the interaction mechanism of nano-SiO
2
particles in PVA/PVP systems. Hydrogen bond interactions between polar functional groups in polymer molecular chains and the hydroxyl groups of the SiO
2
surface are involved in adsorption of the polymers on the SiO
2
surface and explain why nano-SiO
2
particles can significantly influence the properties of PVA/PVP systems. |
| doi_str_mv | 10.1007/s10853-017-1330-0 |
| format | Article |
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2
particles on the properties of polyvinyl alcohol (PVA)/poly(vinyl pyrrolidone) (PVP) blends and demonstrate the interaction mechanism of nano-SiO
2
particles in blend systems. Six blend systems with different concentrations of SiO
2
particles (0–12.8%) and two interfacial interaction models of polymers on the SiO
2
surface were designed and analyzed in terms of density distribution, mechanical properties, fractional free volume, and X-ray diffraction patterns. The incorporation of nano-SiO
2
particles into the PVA/PVP blend systems increased their mechanical properties, densities, and semicrystalline character. Density distribution analysis indicated PVA molecular chains are more easily adsorbed on the SiO
2
surface than PVP molecular chains. Finally, an analysis of binding energies and pair correlation functions of interfacial interaction models revealed the interaction mechanism of nano-SiO
2
particles in PVA/PVP systems. Hydrogen bond interactions between polar functional groups in polymer molecular chains and the hydroxyl groups of the SiO
2
surface are involved in adsorption of the polymers on the SiO
2
surface and explain why nano-SiO
2
particles can significantly influence the properties of PVA/PVP systems.</description><identifier>ISSN: 0022-2461</identifier><identifier>EISSN: 1573-4803</identifier><identifier>DOI: 10.1007/s10853-017-1330-0</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Classical Mechanics ; Computer simulation ; Crystallography and Scattering Methods ; Density distribution ; Diffraction patterns ; Functional groups ; Hydrogen bonds ; Hydroxyl groups ; Interaction models ; Materials Science ; Mechanical properties ; Molecular chains ; Molecular dynamics ; Polymer blends ; Polymer Sciences ; Polymers ; Polyvinyl alcohol ; Silicon dioxide ; Solid Mechanics ; X-ray diffraction</subject><ispartof>Journal of materials science, 2017-11, Vol.52 (21), p.12889-12901</ispartof><rights>Springer Science+Business Media, LLC 2017</rights><rights>Journal of Materials Science is a copyright of Springer, (2017). All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-2188181305c955ed582f2e80df2d913edb27b66192b560653d5fc64680d659ac3</citedby><cites>FETCH-LOGICAL-c316t-2188181305c955ed582f2e80df2d913edb27b66192b560653d5fc64680d659ac3</cites><orcidid>0000-0003-0092-8549 ; 0000-0003-2921-9244 ; 0000-0002-2738-3756 ; 0000-0001-9547-381X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10853-017-1330-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10853-017-1330-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,778,782,27907,27908,41471,42540,51302</link.rule.ids></links><search><creatorcontrib>Wei, Qinghua</creatorcontrib><creatorcontrib>Zhang, Yingfeng</creatorcontrib><creatorcontrib>Wang, Yanen</creatorcontrib><creatorcontrib>Yang, Mingming</creatorcontrib><title>A molecular dynamic simulation method to elucidate the interaction mechanism of nano-SiO2 in polymer blends</title><title>Journal of materials science</title><addtitle>J Mater Sci</addtitle><description>A molecular dynamics simulation is employed to investigate the effects of nano-SiO
2
particles on the properties of polyvinyl alcohol (PVA)/poly(vinyl pyrrolidone) (PVP) blends and demonstrate the interaction mechanism of nano-SiO
2
particles in blend systems. Six blend systems with different concentrations of SiO
2
particles (0–12.8%) and two interfacial interaction models of polymers on the SiO
2
surface were designed and analyzed in terms of density distribution, mechanical properties, fractional free volume, and X-ray diffraction patterns. The incorporation of nano-SiO
2
particles into the PVA/PVP blend systems increased their mechanical properties, densities, and semicrystalline character. Density distribution analysis indicated PVA molecular chains are more easily adsorbed on the SiO
2
surface than PVP molecular chains. Finally, an analysis of binding energies and pair correlation functions of interfacial interaction models revealed the interaction mechanism of nano-SiO
2
particles in PVA/PVP systems. Hydrogen bond interactions between polar functional groups in polymer molecular chains and the hydroxyl groups of the SiO
2
surface are involved in adsorption of the polymers on the SiO
2
surface and explain why nano-SiO
2
particles can significantly influence the properties of PVA/PVP systems.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Classical Mechanics</subject><subject>Computer simulation</subject><subject>Crystallography and Scattering Methods</subject><subject>Density distribution</subject><subject>Diffraction patterns</subject><subject>Functional groups</subject><subject>Hydrogen bonds</subject><subject>Hydroxyl groups</subject><subject>Interaction models</subject><subject>Materials Science</subject><subject>Mechanical properties</subject><subject>Molecular chains</subject><subject>Molecular dynamics</subject><subject>Polymer blends</subject><subject>Polymer Sciences</subject><subject>Polymers</subject><subject>Polyvinyl alcohol</subject><subject>Silicon dioxide</subject><subject>Solid Mechanics</subject><subject>X-ray diffraction</subject><issn>0022-2461</issn><issn>1573-4803</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNp1kE1LAzEURYMoWKs_wF3AdfS9ZJKZWZbiFxS6UNchTTJ26kxSk-mi_94pI7hy9bhw7n1wCLlFuEeA8iEjVFIwwJKhEMDgjMxQloIVFYhzMgPgnPFC4SW5ynkHALLkOCNfC9rHzttDZxJ1x2D61tLc9mMe2hho74dtdHSI1HcH2zozeDpsPW3D4JOxv4zdmtDmnsaGBhMie2vXfEToPnbH3ie66Xxw-ZpcNKbL_ub3zsnH0-P78oWt1s-vy8WKWYFqYByrCisUIG0tpXey4g33FbiGuxqFdxtebpTCmm-kAiWFk41VhRoJJWtjxZzcTbv7FL8PPg96Fw8pjC8157KWVVlwHCmcKJtizsk3ep_a3qSjRtAnp3pyqken-uRUw9jhUyePbPj06W_5_9IPtkJ5Nw</recordid><startdate>20171101</startdate><enddate>20171101</enddate><creator>Wei, Qinghua</creator><creator>Zhang, Yingfeng</creator><creator>Wang, Yanen</creator><creator>Yang, Mingming</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>L6V</scope><scope>M7S</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><orcidid>https://orcid.org/0000-0003-0092-8549</orcidid><orcidid>https://orcid.org/0000-0003-2921-9244</orcidid><orcidid>https://orcid.org/0000-0002-2738-3756</orcidid><orcidid>https://orcid.org/0000-0001-9547-381X</orcidid></search><sort><creationdate>20171101</creationdate><title>A molecular dynamic simulation method to elucidate the interaction mechanism of nano-SiO2 in polymer blends</title><author>Wei, Qinghua ; Zhang, Yingfeng ; Wang, Yanen ; Yang, Mingming</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-2188181305c955ed582f2e80df2d913edb27b66192b560653d5fc64680d659ac3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Classical Mechanics</topic><topic>Computer simulation</topic><topic>Crystallography and Scattering Methods</topic><topic>Density distribution</topic><topic>Diffraction patterns</topic><topic>Functional groups</topic><topic>Hydrogen bonds</topic><topic>Hydroxyl groups</topic><topic>Interaction models</topic><topic>Materials Science</topic><topic>Mechanical properties</topic><topic>Molecular chains</topic><topic>Molecular dynamics</topic><topic>Polymer blends</topic><topic>Polymer Sciences</topic><topic>Polymers</topic><topic>Polyvinyl alcohol</topic><topic>Silicon dioxide</topic><topic>Solid Mechanics</topic><topic>X-ray diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wei, Qinghua</creatorcontrib><creatorcontrib>Zhang, Yingfeng</creatorcontrib><creatorcontrib>Wang, Yanen</creatorcontrib><creatorcontrib>Yang, Mingming</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><jtitle>Journal of materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wei, Qinghua</au><au>Zhang, Yingfeng</au><au>Wang, Yanen</au><au>Yang, Mingming</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A molecular dynamic simulation method to elucidate the interaction mechanism of nano-SiO2 in polymer blends</atitle><jtitle>Journal of materials science</jtitle><stitle>J Mater Sci</stitle><date>2017-11-01</date><risdate>2017</risdate><volume>52</volume><issue>21</issue><spage>12889</spage><epage>12901</epage><pages>12889-12901</pages><issn>0022-2461</issn><eissn>1573-4803</eissn><abstract>A molecular dynamics simulation is employed to investigate the effects of nano-SiO
2
particles on the properties of polyvinyl alcohol (PVA)/poly(vinyl pyrrolidone) (PVP) blends and demonstrate the interaction mechanism of nano-SiO
2
particles in blend systems. Six blend systems with different concentrations of SiO
2
particles (0–12.8%) and two interfacial interaction models of polymers on the SiO
2
surface were designed and analyzed in terms of density distribution, mechanical properties, fractional free volume, and X-ray diffraction patterns. The incorporation of nano-SiO
2
particles into the PVA/PVP blend systems increased their mechanical properties, densities, and semicrystalline character. Density distribution analysis indicated PVA molecular chains are more easily adsorbed on the SiO
2
surface than PVP molecular chains. Finally, an analysis of binding energies and pair correlation functions of interfacial interaction models revealed the interaction mechanism of nano-SiO
2
particles in PVA/PVP systems. Hydrogen bond interactions between polar functional groups in polymer molecular chains and the hydroxyl groups of the SiO
2
surface are involved in adsorption of the polymers on the SiO
2
surface and explain why nano-SiO
2
particles can significantly influence the properties of PVA/PVP systems.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10853-017-1330-0</doi><tpages>13</tpages><orcidid>https://orcid.org/0000-0003-0092-8549</orcidid><orcidid>https://orcid.org/0000-0003-2921-9244</orcidid><orcidid>https://orcid.org/0000-0002-2738-3756</orcidid><orcidid>https://orcid.org/0000-0001-9547-381X</orcidid></addata></record> |
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| subjects | Characterization and Evaluation of Materials Chemistry and Materials Science Classical Mechanics Computer simulation Crystallography and Scattering Methods Density distribution Diffraction patterns Functional groups Hydrogen bonds Hydroxyl groups Interaction models Materials Science Mechanical properties Molecular chains Molecular dynamics Polymer blends Polymer Sciences Polymers Polyvinyl alcohol Silicon dioxide Solid Mechanics X-ray diffraction |
| title | A molecular dynamic simulation method to elucidate the interaction mechanism of nano-SiO2 in polymer blends |
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