Challenges in predicting Δ <sub >rxn</sub>rxn <i >GG in solution: Hydronium, hydroxide, and water autoionization

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Challenges in predicting Δ _rxnrxn GG in solution: Hydronium, hydroxide, and water autoionization
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机译：在溶液中预测Δ<亚rxn rxn g / k / el> g溶液中的挑战：氢氧化氢和水自动化
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Abstract > Standard non‐semiempirical continuum‐dielectric orbital‐based methods horribly overpredict, by 26‐50 kcal mol ?1 , the Gibbs energy for the water autoionization reaction 2?H <sub>2</sub> O <sub>(l)</sub> → H <sub>3</sub> O + <sub>(aq)</sub> ?+?OH – <sub>(aq)</sub> . Here, we demonstrate these errors, fully investigate the reasons for these errors, and show that the use of 4 explicit solvent within the continuum (the “semicontinuum,” “cluster‐continuum,” or “hybrid” technique) can reduce the error of a standard continuum model from 50 to 2 kcal mol ?1 . Results from pure cluster, pure continuum (several versions including semiempirical ones), and semicontinuum modeling are each presented and discussed. We recommend use of 3 waters around hydronium and 4 waters around hydroxide with standard continua whenever these ions are involved in reaction. To the possible surprise of some, time‐consuming molecular‐dynamics simulations are not needed to reproduce this problematic energy. </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> >标准非半级连续体 - 介电轨道的方法可怕的覆盖率，乘26-50 kcal mol ？1 < / sup>，水自动化反应的Gibbs能量2Δh<sub> 2 </ sub> O <sub>（l）</ sub>→h <sub> 3 </ sub> O + < / sup> <sub>（aq）</ sub>？+？OH - </ sup> <sub>（aq）</ sub>。在这里，我们证明了这些错误，充分调查了这些误差的原因，并显示在连续体内使用4个明确溶剂（“半区别，”“簇 - 连续体”或“混合”技术）可以减少误差标准连续体模型从50到2千卡mol 1 </ sup>。纯簇的结果，纯连续体（包括半透镜的几种版本）和半区别建模，并讨论。我们建议在氢氧化氢气周围使用3个水，每当这些离子参与反应时，用标准连续式使用氢氧化合物。对于一些耗时的分子动力学模拟的可能出现惊喜来再现这种有问题的能量。 </ 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19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=Dhillon Shamneet&option=202" target="_blank" rel="nofollow">Dhillon Shamneet;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=East Allan L. L.&option=202" target="_blank" rel="nofollow">East Allan L. L.;</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 Chemistry and BiochemistryUniversity of ReginaRegina SK S4S 0A2 Canada;</p> <p>Department of Chemistry and BiochemistryUniversity of ReginaRegina SK S4S 0A2 Canada;</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=aqueous chemistry&option=203" rel="nofollow">aqueous chemistry;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=cluster+continuum&option=203" rel="nofollow">cluster+continuum;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=continuum methods&option=203" rel="nofollow">continuum methods;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=explicit water&option=203" rel="nofollow">explicit water;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hydronium&option=203" rel="nofollow">hydronium;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hydroxide&option=203" rel="nofollow">hydroxide;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ion product of water&option=203" rel="nofollow">ion product of water;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=K W&option=203" rel="nofollow">K W;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=semicontinuum&option=203" rel="nofollow">semicontinuum;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=solvation&option=203" rel="nofollow">solvation;</a> </p> <div class="translation"> 机译：含水化学;集群+连续核;连续方法;明确的水;氢化氢;氢氧化物;水的离子产物;K W;semicontinuum;溶剂化; </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="/academic-journal-cn_transactions-nonferrous-metals-society-china_thesis/0201223149397.html">联氨和过氧化氢对铝酸钠溶液中沉淀氢氧化铝的影响</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=N.K.SAHU&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">N.K.SAHU,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=C.K.SARANGI&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">C.K.SARANGI,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=B.DASH&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">B.DASH,</a> <a href="/journal-foreign-8190/" target="_blank" rel="nofollow" class="tuijian_authcolor">中国有色金属学报（英文版） .</a> <span>2015</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_chinese-journal-nonferrous-metals-english_thesis/0201259204336.html">联氨和过氧化氢对铝酸钠溶液中沉淀氢氧化铝的影响</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=N. 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Stephan&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Elmer F. Stephan,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Paul D. Miller&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Paul D. Miller </a> <span>1959</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：氢氧化锂在水中的溶解度及220 F以上氢氧化锂溶液的蒸气压</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_metallurgical-analysis_thesis/0201220570478.html">过氧化氢氧化的锑白溶液中Sb(Ⅲ),Sb(Ⅴ)和过氧化氢的测定</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=古映莹&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 古映莹</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李丹&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,李丹</a> <span> <a href="/journal-cn-8021/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 冶金分析 </a> </span> <span> . 2006</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-radiation-research-processing_thesis/0201295768344.html">稀水溶液中氧化还原酶辐射失活和后失活及保护效应的研究Ⅱ.——稀水溶液中过氧化氢酶辐射后失活及保护效应</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=哈鸿飞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 哈鸿飞</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈毅菁&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,陈毅菁</a> <span> <a href="/journal-cn-8449/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 辐射研究与辐射工艺学报 </a> </span> <span> . 1993</span><span>,第2期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-radiation-research-processing_thesis/0201297876593.html">稀水溶液中氧化还原酶辐射失活和后失活及保护效应的研究Ⅰ.——稀水溶液中过氧化氢酶辐射失活及保护效应</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈毅菁&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 陈毅菁</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=哈鸿飞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,哈鸿飞</a> <span> <a href="/journal-cn-8449/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 辐射研究与辐射工艺学报 </a> </span> <span> . 1993</span><span>,第1期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-11738_thesis/02022453476.html">水和氢氧化钠溶液吸收四氧化二氮效率机理研究</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=丛日梅&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 丛日梅</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=耿安康&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,耿安康</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=焦天恕&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,焦天恕</a> <span> <a href="/conference-cn-11738/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国化学会第五届全国化学推进剂学术会议 </a> <span> <span> . 2011</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313833635.html">氢氧化钠溶液吸收硫化氢产生的富液直接电解工艺研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=田建勋&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 田建勋</a> <span> . 2015</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120100597372.html">一种从含硫的氯化氢溶液中获取氯化氢水溶液及制备碱·盐酸盐的方法</a> <b>[P]</b> . <span> 中国专利： CN109795989A </span> <span> . 2019-05-24</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061204848830.html">一种从含氯化氢溶液中解析出氯化氢的方法和系统</a> <b>[P]</b> . <span> 中国专利： CN108862196B </span> <span> . 2021.12.21</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130425466331.html">Lithium hydroxide recovery method includes injecting water containing lithium ion into the electrolyzer to form a solution of lithium hydroxide; bipolar electrolysis device.</a> <b>[P]</b> . <span> 外国专利：  CL2010001304A1 </span> <span> . 2011-06-17</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：氢氧化锂的回收方法包括将含有锂离子的水注入到电解槽中以形成氢氧化锂的溶液。双极电解装置。 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130439372943.html">STRIPPING SOLUTION COMPOSITION FOR REMOVING COLOR RESIST PATTERN TO REUSE INFERIOR SUBSTRATE, COMPRISING INORGANIC ALKALI HYDROXIDE OR ALKYL AMMONIUM HYDROXIDE, DIMETHYLSULFOXIDE AND WATER</a> <b>[P]</b> . <span> 外国专利：  KR20050006980A </span> <span> . 2005-01-17</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：去除彩色抗蚀剂以再利用劣质底物的溶出剂组合物，包括无机碱式氢氧化物或烷基氢氧化铵，二甲基亚砜和水 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130497051348.html">Process for the production of sodium hydroxide solution containing the water of crystallization or mixtures of the sodium hydroxide with other substances</a> <b>[P]</b> . <span> 外国专利：  FR23381E </span> <span> . 1921-11-16</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：包含结晶水或氢氧化钠与其他物质的混合物的氢氧化钠溶液的生产方法 </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 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Challenges in predicting Δ rxnrxn GG in solution: Hydronium, hydroxide, and water autoionization

摘要

Challenges in predicting Δ _rxnrxn GG in solution: Hydronium, hydroxide, and water autoionization