Experimental and molecular dynamics studies of dysprosium(III) salt solutions for a better representation of the microscopic features used within the binding mean spherical approximation theory

Ruas  A; Guilbaud  P; Den Auwer  CMoulin  CSimonin  JPTurq  PMoisy  P

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Experimental and molecular dynamics studies of dysprosium(III) salt solutions for a better representation of the microscopic features used within the binding mean spherical approximation theory

机译：镝（III）盐溶液的实验和分子动力学研究，以更好地表示结合均球面近似理论中使用的微观特征

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This work is aimed at a predictive description of the thermodynamic properties of actinide(III) salt solutions at high concentration and 25 C. A new solution of the binding mean spherical approximation (BIMSA) theory, based on the Wertheim formalism, for taking into account 1: 1 and also 1: 2 complex formation, is used to reproduce, from a simple procedure, experimental osmotic coefficient variation with concentration for three binary salt solutions of the same lanthanide( III) cation: dysprosium( III) perchlorate, nitrate, and chloride. The relevance of the fitted parameters is discussed, and their values are compared with available literature values. UV-vis/near-IR, time-resolved laser-induced fluorescence spectroscopy experiments, and molecular dynamics ( MD) calculations were conducted for dilute to concentrated solutions (ca. 3 mol, kg(-1)) for a study of the microscopic behavior of DyCl3 binary solutions. Coupling MD calculations and extended X-ray absorption fine structure led to the determination of reliable distances. The MD results were used for a discussion of the parameters used in the BIMSA.

机译：这项工作旨在预测描述高浓度和 25 C 下锕系元素（III）盐溶液的热力学性质。基于Wertheim形式主义的结合均球近似（BIMSA）理论的新解，考虑了1：1和1：2的复合物形成，从简单的程序中再现了相同镧系元素（III）阳离子的三种二元盐溶液的实验渗透系数随浓度的变化：高氯酸镝（III），硝酸盐和氯化物。讨论了拟合参数的相关性，并将其值与现有文献值进行了比较。对稀释至浓缩溶液（约3 mol，kg（-1））进行了紫外-可见/近红外、时间分辨激光诱导荧光光谱实验和分子动力学（MD）计算，以研究DyCl3二元溶液的微观行为。耦合 MD 计算和扩展的 X 射线吸收精细结构导致了可靠距离的确定。MD结果用于讨论BIMSA中使用的参数。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第41期|11770-11779|共10页
作者
Ruas A; Guilbaud P; Den Auwer CMoulin CSimonin JPTurq PMoisy P;
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作者单位

CEA Valrho Marcoule, SCPS, DRCP, DEN, F-30207 Bagnols Sur Ceze, France;

CEA Saclay, LSRM, SECR, DPC,DEN, F-91191 Gif Sur Yvette, France;

Univ Paris 06, Lab L12C, UMR 7612, F-75252 Paris, France;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
EARTH ELECTROLYTE-SOLUTIONS; APPARENT MOLAL VOLUMES; REAL IONIC-SOLUTIONS; ENERGY-ADJUSTED PSEUDOPOTENTIALS; AQUEOUS GADOLINIUM NITRATE; TRIVALENT LANTHANIDE IONS; ABSORPTION FINE-STRUCTURE; INTEGRAL-EQUATION THEORY; X-RAY-DIFFRACTION; ACTIVITY-COEFFICIENTS;

机译：地球电解质溶液;表观摩尔体积;真正的IONIC-SOLUTIONS;能量调整赝势;硝酸钆水溶液;三价LANTHANIDE离子;吸收精细结构;积分方程理论;X射线衍射;活动系数;

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Experimental and molecular dynamics studies of dysprosium(III) salt solutions for a better representation of the microscopic features used within the binding mean spherical approximation theory

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