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首页> 外文期刊>International Journal of Quantum Chemistry >General concepts, assumptions, drawbacks, and misuses in kinetic MM onte CC arlo and microkinetic modeling simulations applied to computational heterogeneous catalysis
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General concepts, assumptions, drawbacks, and misuses in kinetic MM onte CC arlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

机译：动力学 M M ONTE C C ARLO和微酮催化模拟中的一般概念，假设，缺点和滥用应用于计算异质催化

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Abstract >In the present article, we survey two common approaches widely used to study the kinetics of heterogeneous catalytic reactions. These are kinetic Monte Carlo simulations and microkinetic modeling. We discuss typical assumptions, advantages, drawbacks, and differences of these two methodologies. We also illustrate some wrong concepts and inaccurate procedures used too often in this kind of kinetics studies. Thus, several issues as for instance minimum energy diagrams, diffusion processes, lateral interactions, or the accuracy of the reaction rates are discussed. Some own examples mainly based on water gas shift reaction over Cu(111) and Cu(321) surfaces are chosen to explain the different developed topics on the kinetics of heterogeneous catalytic reactions. </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”> <标题类型=“main”>抽象</ title> >在本文中，我们调查了两种常见的方法，广泛用于研究异质催化反应的动力学。 这些是动力学蒙特卡罗模拟和微蓄电图。 我们讨论这两种方法的典型假设，优点，缺点和差异。 我们还说明了一些错误的概念和不准确的程序在这种动力学研究中使用。 因此，讨论了若干问题，例如最小能量图，扩散过程，横向相互作用或反应速率的准确性。 一些本身的例子主要基于Cu（111）和Cu（321）表面上的水气体换体反应，以解释异构催化反应动力学的不同发达的主题。</ 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-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第9期</span><b style="margin: 0 2px;">|</b><span>共14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=Prats Hèctor&option=202" target="_blank" rel="nofollow">Prats Hèctor;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Illas Francesc&option=202" target="_blank" rel="nofollow">Illas Francesc;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sayós Ramón&option=202" target="_blank" rel="nofollow">Sayós Ramón;</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>Departament de Ciència de Materials i Química Física &</p> <p>Institut de Química Teòrica i Computacional (IQTCUB)Universitat de Barcelona C. Martí i Franquès 108028 Barcelona Spain;</p> <p>Departament de Ciència de Materials i Química Física &</p> <p>Institut de Química Teòrica i Computacional (IQTCUB)Universitat de Barcelona C. Martí i Franquès 108028 Barcelona Spain;</p> <p>Departament de Ciència de Materials i Química Física &</p> <p>Institut de Química Teòrica i Computacional (IQTCUB)Universitat de Barcelona C. Martí i Franquès 108028 Barcelona 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/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</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=computational heterogeneous catalysis&option=203" rel="nofollow">computational heterogeneous catalysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=energy and free energy diagrams&option=203" rel="nofollow">energy and free energy diagrams;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=kinetic Monte Carlo and microkinetic modeling&option=203" rel="nofollow">kinetic Monte Carlo and microkinetic modeling;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=reaction rates&option=203" rel="nofollow">reaction rates;</a> </p> <div class="translation"> 机译：计算异质催化;能量和自由能量图;动力学蒙特卡罗和微蓄电图;反应率; </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/0704019755779.html">General concepts, assumptions, drawbacks, and misuses in kinetic <fc >M</fc>M onte <fc >C</fc>C arlo and microkinetic modeling simulations applied to computational heterogeneous catalysis</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Prats Hèctor&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Prats Hèctor,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Illas Francesc&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Illas Francesc,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sayós Ramón&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Sayós Ramón </a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第9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：动力学<FC> M </ FC> M ONTE <FC> C </ FC> C ARLO和微酮催化模拟中的一般概念，假设，缺点和滥用应用于计算异质催化</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025579328.html">Composition and variability of the <fc xmlns="http://www.wiley.com/namespaces/wiley">D</fc>D enmark <fc xmlns="http://www.wiley.com/namespaces/wiley">S</fc>S trait <fc xmlns="http://www.wiley.com/namespaces/wiley">O</fc>O verflow <fc xmlns="http://www.wiley.com/namespaces/wiley">W</fc>W ater in a high‐resolution numerical model hindcast simulation</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Behrens Erik&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Behrens Erik,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=V?ge Kjetil&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">V?ge Kjetil,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Harden Benjamin&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Harden Benjamin,</a> <a href="/journal-foreign-34643/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Geophysical Research, C. 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