Molecular Simulation on Molecular Structure Design Enabling Suppression of Elastic Modulus Decrease in Long-chain PLA Generated by Introduction of Photo-dissociable Protecting Groups

Journal of the Japan Society for Composite Materials Pub Date : 2019-01-15 DOI:10.6089/jscm.45.11

Mototsugu Tanaka, N. Seto, H. Saito, I. Kimpara

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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.

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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

在此之前，作者提出了一种方法，通过引入邻硝基苯甲醇作为光解保护基团来赋予pla1水解可控性。本研究旨在获得通过引入中间光解离保护基团生成的长链聚乳酸的最佳分子结构的设计指南。这将有助于抑制水解可控pla弹性模量的下降。首先，讨论了利用分子轨道计算生成长链聚乳酸的可能性。基于这些结果，表明根据反应位点的组合，可能会发生反应生成长链plavio -硝基苯基醇。其次，利用分子动力学方法对分子结构经themo计算为“可生成”的长链聚乳酸进行单轴拉伸模拟。结果表明，引入中间体邻硝基苄基醇形成的长链聚乳酸的刀状结构降低了聚乳酸的弹性模量。因此，为了抑制弹性模量的下降，可能有必要选择光解离保护基团，这反过来又可以维持长链PLA的直分子结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Journal of the Japan Society for Composite Materials

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