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DOI | 10.1038/s41467-020-16704-9 |
Dissociation of salts in water under pressure | |
Zhang, Cunzhi1; Giberti, Federico2; Sevgen, Emre2; de Pablo, Juan J.2,3; Gygi, Francois4; Galli, Giulia2,3 | |
2020-06-16 | |
发表期刊 | NATURE COMMUNICATIONS |
ISSN | 2041-1723 |
出版年 | 2020 |
卷号 | 11期号:1 |
文章类型 | Article |
语种 | 英语 |
国家 | Peoples R China; USA |
英文摘要 | The investigation of salts in water at extreme conditions is crucial to understanding the properties of aqueous fluids in the Earth. We report first principles (FP) and classical molecular dynamics simulations of NaCl in the dilute limit, at temperatures and pressures relevant to the Earth's upper mantle. Similar to ambient conditions, we observe two metastable states of the salt: the contact (CIP) and the solvent-shared ion-pair (SIP), which are entropically and enthalpically favored, respectively. We find that the free energy barrier between the CIP and SIP minima increases at extreme conditions, and that the stability of the CIP is enhanced in FP simulations, consistent with the decrease of the dielectric constant of water. The minimum free energy path between the CIP and SIP becomes smoother at high pressure, and the relative stability of the two configurations is affected by water self-dissociation, which can only be described properly by FP simulations. |
领域 | 地球科学 ; 气候变化 ; 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000542988000001 |
WOS关键词 | 1ST-PRINCIPLES MOLECULAR-DYNAMICS ; AQUEOUS NACL SOLUTIONS ; ION-PAIR ; ELECTRICAL-CONDUCTIVITY ; FLUIDS ; SIMULATIONS ; TEMPERATURE ; RELAXATION ; SPECIATION ; DENSITY |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/276651 |
专题 | 资源环境科学 |
作者单位 | 1.Peking Univ, COE, Dept Mat Sci & Engn, Beijing 100871, Peoples R China; 2.Univ Chicago, 5640 S Ellis Ave, Chicago, IL 60637 USA; 3.Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA; 4.Univ Calif Davis, Davis, CA 95616 USA |
推荐引用方式 GB/T 7714 | Zhang, Cunzhi,Giberti, Federico,Sevgen, Emre,et al. Dissociation of salts in water under pressure[J]. NATURE COMMUNICATIONS,2020,11(1). |
APA | Zhang, Cunzhi,Giberti, Federico,Sevgen, Emre,de Pablo, Juan J.,Gygi, Francois,&Galli, Giulia.(2020).Dissociation of salts in water under pressure.NATURE COMMUNICATIONS,11(1). |
MLA | Zhang, Cunzhi,et al."Dissociation of salts in water under pressure".NATURE COMMUNICATIONS 11.1(2020). |
条目包含的文件 | 条目无相关文件。 |
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