Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)

Wu C.

摘要

Abstract > The poly(ethylene oxide) (PEO) is employed as one typical example to demonstrate a new multiscale modeling scheme for simulating high‐molecular‐weight polymeric melts. In this scheme, the structural distributions and the densities at five elevated temperatures at 1 atm, which are obtained from molecular dynamics (MD) simulations of all‐atomistic oligomeric melt, are employed as the target functions to parameterize the coarse‐grained (CG) potentials. The extensive CG MD simulations reproduce the densities at a wide temperature range, from which the glass transition temperatures ( T <sub>g</sub> ) and the volumetric expansion coefficients can be determined for the PEO bulks. These results confirm that the so‐developed CG potentials exhibit excellent chain‐length and temperature transferability. Furthermore, some essential structural properties and dynamics speedup features are captured, and the latter qualitatively dictates the agreement in T <sub>g</sub> . Such a scheme can play an important role in predicting thermomechanical properties of specific complex polymers. </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 Type =“Main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> > 聚（环氧乙烷）（PEO）作为一个典型的实例，以证明用于模拟高分子量聚合物熔体的新型多尺度建模方案。在该方案中，从所有原子寡聚熔体的分子动力学（MD）模拟中获得的结构分布和五个高温下的密度，以参数化粗粒化（CG）的靶标作用。潜力。广泛的CG MD仿真在宽温度范围内再现密度，从中玻璃过渡温度（ t </ i> <sub> g </ sub> ）可以为PEO块确定体积膨胀系数。这些结果证实，所开发的CG电位表现出优异的链长和温度可转换性。此外，捕获了一些基本的结构性和动力学加速功能，后者定性地决定了协议 t </ i> <sub> g </ sub> 。这种方案可以在预测特定复合聚合物的热机械性质中起重要作用。 </ 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-24304/'>《Macromolecular theory and simulations》</a> <b style="margin: 0 2px;">|</b><span>2018年第1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=Wu C.&option=202" target="_blank" rel="nofollow">Wu C.;</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>Hunan Provincial Key Laboratory of Fine Ceramics and Powder MaterialsHunan University of Humanities Science &</p> <p>TechnologyDixing Road 487 Louxing District Loudi 417000 Hunan Province P. R. China;</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=coarse‐graining&option=203" rel="nofollow">coarse‐graining;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=glass transition&option=203" rel="nofollow">glass transition;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=poly(ethylene oxide)&option=203" rel="nofollow">poly(ethylene oxide);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=transferability&option=203" rel="nofollow">transferability;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=volumetric properties&option=203" rel="nofollow">volumetric properties;</a> </p> <div class="translation"> 机译：粗磨;玻璃过渡;聚（环氧乙烷）;可转移性;体积特性; </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/0704023539037.html">Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)</a> 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<div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-8551_thesis/020222165379.html">利用聚异丙基丙烯酰胺-g-聚环氧乙烷共聚物制备银纳米粒子</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=CHEN Fadong&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . CHEN Fadong</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈发东&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,陈发东</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=GAO Yingping&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,GAO Yingping</a> <span> <a href="/conference-cn-8551/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2012年全国高分子材料科学与工程研讨会 </a> <span> <span> . 2012</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/02031756243.html">环氧乙烷固定床反应器性能的多尺度模拟及优化</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吕立伟&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 吕立伟</a> <span> . 2016</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061201121811.html">链末端官能团化的聚环氧乙烷及使用该聚环氧乙烷的纳米级的过渡金属及金属盐的制造方法</a> <b>[P]</b> . <span> 中国专利： CN101253221B </span> <span> . 2013.03.20</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120105544322.html">基于壳聚糖或透明质酸－聚(环氧乙烷)和壳聚糖－透明质酸－聚(环氧乙烷)的水凝胶及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN101351490A </span> <span> . 2009-01-21</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130425490781.html">Formulations of S - nitrosotiu00f3is donors nu00ectrico oxide incorporated in aqueous gels of thermally reversu00ecveis copolu00ecmero triblock poly (ethylene oxide) - poly (propylene oxide) - poly (ethylene oxide) and methodology for the incorporation of S - nitrosotiu00f3is matrix gels aquo SOS copolu00ecmero triblock poly (ethylene oxide) - poly (propylene oxide) - poly (ethylene oxide).</a> <b>[P]</b> . <span> 外国专利：  BR0201168B1 </span> <span> . 2011-10-04</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：S-亚硝基苯并氧供体的配方，其被掺入热可逆的三元共聚物聚（环氧乙烷）-聚（环氧丙烷）-聚（环氧乙烷）的水凝胶中，以及掺入S-的方法亚硝基苯磺酸盐是SOS copol的基质凝胶，三嵌段聚环氧乙烷-聚环氧丙烷-聚环氧乙烷。 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130446862646.html">Formulations of S - nitrosotiu00f3is donors of oxide nu00ectrico incorporated into matrices of poly (ethylene glycol), poly (ethylene glycol) / water and poly (ethylene glycol) / ethylene glycol.And methodology for the incorporation of S - nitrosotiu00f3is in matrices of poly (ethylene glycol), poly (ethylene glycol), poly (ethylene glycol) / water / ethylene glycol.</a> <b>[P]</b> . <span> 外国专利：  BR0004238A </span> <span> . 2002-04-16</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：S-亚硝基烟酸酯的配方是掺入聚（乙二醇），聚（乙二醇）/水和聚（乙二醇）//乙二醇基质中的氧化物n供体，以及掺入S-的方法亚硝酸盐以聚（乙二醇），聚（乙二醇），聚（乙二醇）/水/乙二醇的基质形式存在。 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130412222348.html">Process for the reduction of content of oligu00f4mero of pu00e9letes polymer poly (trimethylen terephthalate), process to measure the reduction of content of oligu00f4mero polymer poly (ethylene pu00e9letes trimethylen), article produced by pu00e9letes moulded and fiber produced by pu00e9letes of fiau00e7 Will be melted</a> <b>[P]</b> . <span> 外国专利：  BRPI1006518A2 </span> <span> . 2016-02-10</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：降低聚对苯二甲酸三亚甲基酯聚合物的低聚物含量的方法，测量低聚三亚甲基乙烯的聚合物含量的降低的方法，通过模制并制造的制品生产的制品由国际汽联的制造的纤维将被熔化 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 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