{"title":"引入光解保护基团抑制长链聚乳酸弹性模量下降的分子结构设计的分子模拟","authors":"Mototsugu Tanaka, N. Seto, H. Saito, I. Kimpara","doi":"10.6089/jscm.45.11","DOIUrl":null,"url":null,"abstract":"Previously,theauthorsproposedamethodtoendowPLAwithhydrolysis-controllability byintroducing o-nitrobenzyl alcohol as photo-dissociable protecting groups.This studyaimed to obtain thedesign guidelinefor optimummolecular structures in thelong-chain PLA generated by introducing intermediatephoto-dissociableprotecting groups.Thiswouldhelpsuppressdecreasein theelasticmodulus ofhydrolysis-controllablePLA.First, the possibilityofgenerating long-chain PLAwasdiscussedusing amolecularorbitalcalculation.Basedontheresults,itwassuggestedthat thereactiontogeneratethelong-chainPLAviao-nitrobenzylalcoholcouldoccurdepending onthe combination of the reaction sites. Secondly, uniaxial tensile simulation for the long-chain PLA, whosemolecular structuresweredeemed as“generatable”bytheMO calculation,was conducted using moleculardynamics.Theresultssuggested that thejackknife-likestructureofthelong-chain PLA formed by the introduction of the intermediate o-nitrobenzyl alcohol decreases the elastic modulus ofPLA.Therefore, it might be necessary to select photo-dissociable protecting groups, which could in turnmaintain thestraight molecular structures ofthe long-chain PLA,in order to suppress decreasein theelasticmodulus.","PeriodicalId":145108,"journal":{"name":"Journal of the Japan Society for Composite Materials","volume":"16 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Simulation on Molecular Structure Design Enabling Suppression of Elastic Modulus Decrease in Long-chain PLA Generated by Introduction of Photo-dissociable Protecting Groups\",\"authors\":\"Mototsugu Tanaka, N. Seto, H. Saito, I. Kimpara\",\"doi\":\"10.6089/jscm.45.11\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Previously,theauthorsproposedamethodtoendowPLAwithhydrolysis-controllability byintroducing o-nitrobenzyl alcohol as photo-dissociable protecting groups.This studyaimed to obtain thedesign guidelinefor optimummolecular structures in thelong-chain PLA generated by introducing intermediatephoto-dissociableprotecting groups.Thiswouldhelpsuppressdecreasein theelasticmodulus ofhydrolysis-controllablePLA.First, the possibilityofgenerating long-chain PLAwasdiscussedusing amolecularorbitalcalculation.Basedontheresults,itwassuggestedthat thereactiontogeneratethelong-chainPLAviao-nitrobenzylalcoholcouldoccurdepending onthe combination of the reaction sites. Secondly, uniaxial tensile simulation for the long-chain PLA, whosemolecular structuresweredeemed as“generatable”bytheMO calculation,was conducted using moleculardynamics.Theresultssuggested that thejackknife-likestructureofthelong-chain PLA formed by the introduction of the intermediate o-nitrobenzyl alcohol decreases the elastic modulus ofPLA.Therefore, it might be necessary to select photo-dissociable protecting groups, which could in turnmaintain thestraight molecular structures ofthe long-chain PLA,in order to suppress decreasein theelasticmodulus.\",\"PeriodicalId\":145108,\"journal\":{\"name\":\"Journal of the Japan Society for Composite Materials\",\"volume\":\"16 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-01-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Japan Society for Composite Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.6089/jscm.45.11\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Japan Society for Composite Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.6089/jscm.45.11","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular Simulation on Molecular Structure Design Enabling Suppression of Elastic Modulus Decrease in Long-chain PLA Generated by Introduction of Photo-dissociable Protecting Groups
Previously,theauthorsproposedamethodtoendowPLAwithhydrolysis-controllability byintroducing o-nitrobenzyl alcohol as photo-dissociable protecting groups.This studyaimed to obtain thedesign guidelinefor optimummolecular structures in thelong-chain PLA generated by introducing intermediatephoto-dissociableprotecting groups.Thiswouldhelpsuppressdecreasein theelasticmodulus ofhydrolysis-controllablePLA.First, the possibilityofgenerating long-chain PLAwasdiscussedusing amolecularorbitalcalculation.Basedontheresults,itwassuggestedthat thereactiontogeneratethelong-chainPLAviao-nitrobenzylalcoholcouldoccurdepending onthe combination of the reaction sites. Secondly, uniaxial tensile simulation for the long-chain PLA, whosemolecular structuresweredeemed as“generatable”bytheMO calculation,was conducted using moleculardynamics.Theresultssuggested that thejackknife-likestructureofthelong-chain PLA formed by the introduction of the intermediate o-nitrobenzyl alcohol decreases the elastic modulus ofPLA.Therefore, it might be necessary to select photo-dissociable protecting groups, which could in turnmaintain thestraight molecular structures ofthe long-chain PLA,in order to suppress decreasein theelasticmodulus.
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