Diffusion of low‐molecular‐weight permeants through semi‐crystalline polymers: combining molecular dynamics with semi‐empirical models

Prasad Krishnamurthy; Nikzad Mostafa; Doherty Cara M; Sbarski Igor

摘要

Abstract >A molecular dynamics‐based computational approach was used to study the diffusion of oxygen through a model semi‐crystalline polymer, namely linear low‐density polyethylene. The simulated molecules were validated by comparing the predicted properties with experimental values of available free volumes, on atomic scale, using positron annihilation lifetime spectroscopy and measured values of density. The semi‐crystalline polymer was considered as a composite network of a continuous amorphous phase and a dispersed crystalline phase. Based on this observation, the overall diffusion was simulated, including the diffusion through the crystalline phase, which has not been previously reported. A tight correlation was then achieved between experimental and simulated data by utilising several semi‐empirical and analytical models developed for composite materials. The proposed methodology in this work can be effectively used as a basis for designing polymer networks with controlled diffusion characteristics in a bottom‐up approach. ? 2018 Society of Chemical Industry </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><abstract xmlns =“http://www.wiley.com/namespaces/wiley”type =“main”> <标题类型=“main”>抽象</ title> >基于分子动力学的计算方法用于研究氧气通过模型半结晶聚合物，即线性低密度聚乙烯的扩散。通过将预测性能与可用体积的实验值进行比较，以原子尺度的实验值进行验证，使用正电子湮没寿命光谱和测量的密度值来验证模拟分子。将半结晶聚合物视为连续无定形相和分散的结晶相的复合网络。基于该观察，模拟总扩散，包括通过结晶相的扩散，尚未先报道。然后通过利用用于复合材料的几种半实验和分析模型在实验和模拟数据之间实现紧密相关性。在该工作中提出的方法可以有效地用作设计具有自下而上方法的受控扩散特性的聚合物网络的基础。还2018化学工业学会</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-29710/'>《Polymer international》</a> <b style="margin: 0 2px;">|</b><span>2018年第6期</span><b style="margin: 0 2px;">|</b><span>共10页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Prasad Krishnamurthy&option=202" target="_blank" rel="nofollow">Prasad Krishnamurthy;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nikzad Mostafa&option=202" target="_blank" rel="nofollow">Nikzad Mostafa;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Doherty Cara M&option=202" target="_blank" rel="nofollow">Doherty Cara M;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sbarski Igor&option=202" target="_blank" rel="nofollow">Sbarski Igor;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Faculty of Science Engineering and TechnologySwinburne University of TechnologyHawthorn Victoria Australia;</p> <p>Faculty of Science Engineering and TechnologySwinburne University of TechnologyHawthorn Victoria Australia;</p> <p>CSIRO ManufacturingClayton Victoria Australia;</p> <p>Faculty of Science Engineering and TechnologySwinburne University of TechnologyHawthorn Victoria Australia;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1185.html" title="高分子化学（高聚物）">高分子化学（高聚物）;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Molecular Dynamics&option=203" rel="nofollow">Molecular Dynamics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Diffusion&option=203" rel="nofollow">Diffusion;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Semicrystalline polymer&option=203" rel="nofollow">Semicrystalline polymer;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Composites&option=203" rel="nofollow">Composites;</a> </p> <div class="translation"> 机译：分子动力学;扩散;半结晶聚合物;复合材料; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704023604046.html">Diffusion of low-molecular-weight permeants through semi-crystalline polymers: combining molecular dynamics with semi-empirical models</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Prasad Krishnamurthy&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Prasad Krishnamurthy,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nikzad Mostafa&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nikzad Mostafa,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Doherty Cara M.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Doherty Cara M.,</a> <a href="/journal-foreign-24639/" target="_blank" rel="nofollow" class="tuijian_authcolor">Fortschritte der Physik .</a> <span>2018</span><span>,第6期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：通过半结晶聚合物扩散低分子量渗透：将分子动力学与半经验模型相结合</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-foreign_mechanics-materials_thesis/0204120648874.html">From rheological to original three-dimensional mechanical modelling of semi-crystalline polymers: Application to a wide strain rate range and large deformation of Ultra-High Molecular Weight PolyEthylene</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bernard C. 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