Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions | |
Caihong Gao; Xiaobin Cao; Qi Liu; Yuhong Yang; Siting Zhang; Yuyang He; Mao Tang; Yun Liu | |
刊名 | Chemical Geology
![]() |
2018 | |
卷号 | 488页码:62-75 |
关键词 | Mg Isotope Fractionation solid And Solution quantum Chemistry Method vvcm |
英文摘要 | There are large discrepancies existing in equilibrium Mg isotope fractionation calculations and experimental investigations for cases related to mineral vs. solution. To clarify this confusing issue, a newly designed clustermodel- based quantum chemistry method, i.e., volume variable cluster model (VVCM), is used to provide equilibrium Mg isotope fractionation factors between Mg-bearing carbonates (calcite, aragonite, dolomite and magnesite), amorphous calcium carbonates (ACCs), brucite and aqueous species (i.e., Mg-(aq)(2+), MgHCO3(aq)+ and MgOH(aq)+). We find that local configuration sampling of aqueous species is essential to provide precise fractionations between mineral and solution. The phonon-based periodic boundary method is also used for several minerals and it obtains very similar fractionations with VVCM results. |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.gyig.ac.cn/handle/42920512-1/8760] ![]() |
专题 | 地球化学研究所_矿床地球化学国家重点实验室 |
作者单位 | 1.State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, China 2.University of Chinese Academy of Sciences, Beijing 100049, China 3.Department of Geology & Geophysics, Louisiana State University, USA 4.Lunar and Planetary Science Research Center, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, China |
推荐引用方式 GB/T 7714 | Caihong Gao;Xiaobin Cao;Qi Liu;Yuhong Yang;Siting Zhang;Yuyang He;Mao Tang;Yun Liu. Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions[J]. Chemical Geology,2018,488:62-75. |
APA | Caihong Gao;Xiaobin Cao;Qi Liu;Yuhong Yang;Siting Zhang;Yuyang He;Mao Tang;Yun Liu.(2018).Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions.Chemical Geology,488,62-75. |
MLA | Caihong Gao;Xiaobin Cao;Qi Liu;Yuhong Yang;Siting Zhang;Yuyang He;Mao Tang;Yun Liu."Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions".Chemical Geology 488(2018):62-75. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论