دورية أكاديمية
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions
| العنوان: | Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions |
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| المؤلفون: | Liu, Cheng-Wen, Wang, Feng, Yang, Lijiang, Li, Xin-Zheng, Zheng, Wei-Jun, Gao, Yi Qin |
| المساهمون: | Zheng, WJ (reprint author), Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China., Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing 100871, Peoples R China., Peking Univ, Sch Phys, Beijing 100871, Peoples R China., Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China., Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA. |
| المصدر: | PubMed ; EI ; SCI |
| بيانات النشر: | journal of physical chemistry b |
| سنة النشر: | 2014 |
| المجموعة: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| مصطلحات موضوعية: | AB-INITIO CALCULATIONS, NAI(H2O)(N) PHOTODISSOCIATION DYNAMICS, HYBRID DENSITY FUNCTIONALS, LOW-LYING FAMILIES, ALKALI-METAL IONS, SODIUM-CHLORIDE, DISPERSION CORRECTIONS, MOLECULAR CALCULATIONS, DISSOLVING MECHANISM, AQUEOUS-SOLUTIONS |
| الوصف: | How salts affect water structure is an important topic in many research fields. Salt-water clusters can be used as model systems to extract interaction information that is difficult to obtain directly from bulk solutions. In the present study, integrated tempering sampling(1,2) molecular dynamics (MD) are combined with quantum mechanics (QM) calculations to overcome the sampling problem in cluster structure searches. We used LiI(H2O)(n) and CsI(H2O) as representatives to investigate the microsolvation of ion pairs. It was found that Li+-I- and Cs+-I- ion pairs interact with water molecules in very different ways, and the corresponding salt-water clusters have distinctly different structures. LiI strongly affects water-water interactions, and the Lil(H2O) (n >= 5) clusters build around a Li+(H2O)(4) motif. CsI only slightly perturbs the water cluster structure, and CsI(H2O)(n) favors the clathrate-like structure when n = 18 or 20. Consistent with the law of "matching water affinities", Li+ and I- are more easily separated by solvent molecules than the Cs+-I- ion pair. ; Chemistry, Physical ; SCI(E) ; EI ; PubMed ; 6 ; ARTICLE ; zhengwj@iccas.ac.cn; gaoyq@pku.edu.cn ; 3 ; 743-751 ; 118 |
| نوع الوثيقة: | journal/newspaper |
| اللغة: | English |
| تدمد: | 1520-6106 |
| العلاقة: | JOURNAL OF PHYSICAL CHEMISTRY B.2014,118,(3),743-751.; 655159; http://hdl.handle.net/20.500.11897/149748Test; WOS:000330252700011 |
| DOI: | 10.1021/jp408439j |
| الإتاحة: | https://doi.org/20.500.11897/149748Test https://doi.org/10.1021/jp408439jTest https://hdl.handle.net/20.500.11897/149748Test |
| رقم الانضمام: | edsbas.5BCC63A1 |
| قاعدة البيانات: | BASE |
| تدمد: | 15206106 |
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| DOI: | 10.1021/jp408439j |