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首页> 外文期刊>International Journal of Quantum Chemistry >Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate
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Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate

机译：集成QMMM和蒙特卡罗方法，用于分析可粘散聚集，碳纳米管和砷酸盐之间的吸附相互作用

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Abstract > Iron‐immobilized nanoporous carbon is a well‐known adsorbent used in treating arsenic‐contaminated waters. In this contribution, we present findings on the adsorptive interactions and dynamics of arsenate–goethite cluster ([FeO(OH)] <sub>6</sub> ) with carbon nanotubes (CNTs) using hybridized quantum mechanics/molecular mechanics (QMMM) calculations. The CNTs adsorption mechanism is of interest since a better understanding of the fundamental interactions between arsenate, goethite, and carbon surfaces would translate to advances in CNT‐based adsorbent production and utilization. Novel applications of general amber force field (GAFF) and isobaric‐isothermal Gibbs ensemble Monte Carlo (NpT‐GEMC) methods are described. By the abovementioned methods, we postulate that the [FeO(OH)] <sub>6</sub> /CNT‐2.3 (diameter 2.3 nm ‐ mesoporous) system enhances the qualitative (i.e., improved chemisorption) rather than the quantitative adsorptive aspect (i.e., total <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25653:qua25653-math-0001" wiley:location="equation/qua25653-math-0001.png"> <mat:mrow> <mat:msubsup> <mat:mrow> <mat:mtext>HAsO</mat:mtext> </mat:mrow> <mat:mn>4</mat:mn> <mat:mrow> <mat:mn>2</mat:mn> <mat:mo>?</mat:mo> </mat:mrow> </mat:msubsup> </mat:mrow> </mat:math> ions adsorbed) in comparison to the [FeO(OH)] <sub>6</sub> /CNT‐1.6 (diameter 1.6 nm ‐ microporous) system. </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”>摘要</标题> >铁固定化的纳米孔碳是用于治疗砷污染水的众所周知的吸附剂。在这一贡献中，我们使用杂交量子力学/分子机械（QMMM）的碳纳米管（CNT）的碳纳米管（CNT）的吸附相互作用和动力学研究结果计算。由于更好地理解砷酸盐，甲酸酯和碳表面之间的基本相互作用，因此CNTS吸附机制将转化为基于CNT的吸附剂生产和利用的基本相互作用。描述了一般琥珀色磁场（GAFF）和等离等温GIBBS合奏蒙特卡罗（NPT-GEMC）方法的新型应用。通过上述方法，我们假设[Feo（OH）] <sub> 6 </ sub> /cnt-2.3（直径2.3nm - 中孔）系统增强了定性（即改善的化学吸取）而不是定量的吸附方面（即总计<mat：Math Display =“内联”Altimg =“URN：X-Wiley：00207608：媒体：Qua25653：Qua25653-Math-0001”Wiley：Location =“等式/ Qua25653-Math-0001.png”> <MAT：MROW> <MAT：MSUBSUP> <MAT：MROW> <MAT：MTEXT> HASO </ MAT：MTEXT> </ MAT：MROW> <MAT：MN> 4 </ MAT：MN> <MAT：MROW> <MAT：2 </ MAT：Mn> <MAT：MO>？</ MO：MO> </ MAT：MROW> </ MAT：MSUBSUP> </ MAT：MROW> </ MAT：MATH>离子吸附）与[Feo（OH）] <sub> 6 </ sub> /cnt-1.6（直径1.6nm - 微孔）系统相比。 </ p> </ abstract> </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17期</span><b style="margin: 0 2px;">|</b><span>共7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=Ha Nguyen Ngoc&option=202" target="_blank" rel="nofollow">Ha Nguyen Ngoc;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cam Le Minh&option=202" target="_blank" rel="nofollow">Cam Le Minh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Thi Thu Ha Nguyen&option=202" target="_blank" rel="nofollow">Thi Thu Ha Nguyen;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jiang Zhong‐Tao&option=202" target="_blank" rel="nofollow">Jiang Zhong‐Tao;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=El‐Harbawi Mohanad&option=202" target="_blank" rel="nofollow">El‐Harbawi Mohanad;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yin Chun‐Yang&option=202" target="_blank" rel="nofollow">Yin Chun‐Yang;</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>Department of Theoretical and Physical Chemistry Faculty of ChemistryHanoi National University of Education 136 Xuan ThuyCau Giay Hanoi 100000 Vietnam;</p> <p>Department of Theoretical and Physical Chemistry Faculty of ChemistryHanoi National University of Education 136 Xuan ThuyCau Giay Hanoi 100000 Vietnam;</p> <p>Department of Theoretical and Physical Chemistry Faculty of ChemistryHanoi National University of Education 136 Xuan ThuyCau Giay Hanoi 100000 Vietnam;</p> <p>Surface Analysis and Materials Engineering Research Group School of Engineering &</p> <p>Information Technology Murdoch UniversityMurdoch Western Australia 6150 Australia;</p> <p>Chemical Engineering DepartmentKing Saud UniversityRiyadh 11421 Saudi Arabia;</p> <p>Newcastle University in Singapore 537 Clementi Road #06‐01 SIT Building @ Ngee Ann Polytechnic599493 Singapore;</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=arsenate&option=203" rel="nofollow">arsenate;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=carbon nanotubes&option=203" rel="nofollow">carbon nanotubes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=goethite&option=203" rel="nofollow">goethite;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quantum mechanics/molecular mechanics&option=203" rel="nofollow">quantum mechanics/molecular mechanics;</a> </p> <div class="translation"> 机译：砷酸盐;碳纳米管;密度函数理论;甲块;量子力学/分子力学; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div 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