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Atomistic Simulations of COSAN: Amphiphiles without a Head‐and‐Tail Design Display “Head and Tail” Surfactant Behavior

机译：宇宙原子模拟：两栖动物，没有头尾设计显示“头部和尾”表面活性剂行为

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Abstract >Cobaltabisdicarbollide (COSAN) anions have an unexpectedly rich self‐assembly behavior, which can lead to vesicles and micelles without having a classical surfactant molecular architecture. This was rationalized by the introduction of new terminology and novel driving forces. A key aspect in the interpretation of COSAN behavior is the assumption that the most stable form of these ions is the transoid rotamer, which lacks a “hydrophilic head” and a “hydrophobic tail”. Using implicit solvent DFT calculations and MD simulations we show that in water, 1)?the cisoid rotamer is the most stable form of COSAN and 2)?this cisoid rotamer has a well‐defined hydrophilic polar region (“head”) and a hydrophobic apolar region (“tail”). In addition, our simulations show that the properties of this rotamer in water (interfacial affinity, micellization) match those expected for a classical surfactant. Therefore, we conclude that the experimental results for the COSAN ions can now be understood in terms of its amphiphilic molecular architecture. </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> > Cobaltabisdicarbollide（Cosan）阴离子具有意外富含的自组装行为，其可以导致囊泡和胶束而不具有典型的表面活性剂分子结构。这是通过引入新的术语和新推动力的合理化。解释宇宙行为的一个关键方面是假设这些离子最稳定的形式是转子转子，其缺乏“亲水头”和“疏水尾”。使用隐式溶剂DFT计算和MD仿真，我们显示在水中，1）？Cisoid转子是Cosan和2的最稳定形式的形式）？该含量旋转式旋转基团具有明确定义的亲水极区（“头部”）和疏水性apolar区（“尾”）。此外，我们的模拟表明，该转子在水中的性质（界面亲和力，胶束化）与典型表面活性剂的预期相匹配。因此，我们得出结论，现在可以在其两亲分子结构方面可以理解宇宙离子的实验结果。</ 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-19011/'>《Angewandte Chemie》</a> <b style="margin: 0 2px;">|</b><span>2020年第8期</span><b style="margin: 0 2px;">|</b><span>共5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=Malaspina David C.&option=202" target="_blank" rel="nofollow">Malaspina David C.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vi?as Clara&option=202" target="_blank" rel="nofollow">Vi?as Clara;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Teixidor Francesc&option=202" target="_blank" rel="nofollow">Teixidor Francesc;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Faraudo Jordi&option=202" target="_blank" rel="nofollow">Faraudo Jordi;</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>Institut de Ciència de Materials de Barcelona ICMAB-CSICCampus de la UAB 08193 Bellaterra Spain;</p> <p>Institut de Ciència de Materials de Barcelona ICMAB-CSICCampus de la UAB 08193 Bellaterra Spain;</p> <p>Institut de Ciència de Materials de Barcelona ICMAB-CSICCampus de la UAB 08193 Bellaterra Spain;</p> <p>Institut de Ciència de Materials de Barcelona ICMAB-CSICCampus de la UAB 08193 Bellaterra Spain;</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/1188.html" title="应用化学">应用化学;</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=COSAN&option=203" rel="nofollow">COSAN;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=molecular dynamics simulations&option=203" rel="nofollow">molecular dynamics simulations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=nano-ions&option=203" rel="nofollow">nano-ions;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=self-assembly&option=203" rel="nofollow">self-assembly;</a> </p> <div class="translation"> 机译：Cosan;分子动力学模拟;纳米离子;自组装; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div 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href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=章少华&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,章少华</a> <span> <a href="/conference-cn-31075/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第十届全国图像图形会议,第一届全国虚拟现实技术研讨会 </a> <span> <span> . 2001</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313653227.html">初级宇宙线原子核分辨的MonteCarlo模拟与实验研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王永刚&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王永刚</a> <span> . 2001</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120894927.html">面向行为研究的车载动态交通信息诱导系统模拟设计方法</a> <b>[P]</b> . <span> 中国专利： CN101639871B </span> <span> . 2012.03.21</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120105844431.html">面向行为研究的车载动态交通信息诱导系统模拟设计方法</a> <b>[P]</b> . <span> 中国专利： CN101639871A </span> <span> . 2010-02-03</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130457309759.html">TWO TAIL-TWO HEAD AND TWO TAIL-ONE HEAD SURFACTANTS</a> <b>[P]</b> . <span> 外国专利：  CA2170937A1 </span> <span> . 1996-09-11</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：两尾两头和两尾一表面活性剂 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130455089175.html">Two tail-two head and two tail-one head surfactants</a> <b>[P]</b> . <span> 外国专利：  US5585516A </span> <span> . 1996-12-17</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：两种尾两头和两种尾一头表面活性剂 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130498517798.html">Comets with no tail or tail can fly and remain stable in the air, without head, describing circles or falls.</a> <b>[P]</b> . <span> 外国专利：  ES38020A3 </span> <span> . 1906-05-16</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：没有尾巴或尾巴的彗星可以飞翔，并在空中保持稳定，没有头，描述圆圈或坠落。 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704028161115','4',7,2,1,'',this,24)" 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