The dynamic properties of concentrated electrolyte solutions.

浓电解质溶液的动态特性。

• 批准号: 60470012
• 负责人: TANAKA Kazuko
• 金额: $ 4.1万
• 依托单位: The Institute of Physical and Chemical Research
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 财政年份: 1985
• 资助国家: 日本
• 起止时间: 1985 至 1987
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-60470012/
• 关键词: Lithium chloride; concentrated electrolyte solutions; tracer diffusion coefficients; MD simulation; 濃厚電解質水溶液; 導電率; 粘性係数; DTA; NMR

Lithium chloride, a highly soluble electrolyte in water, is suitable to study the properties of highly concentrated aqueous electrolyte solutions. In this study, tracer diffusion coefficients of Li^*, C1^- and water in aqueous lithium chloride solutions over wide range of concentrations up to near saturation have been determined by means of diaphragm method using ^6Li, ^<36>Cl and ^2H as tracers. The experimental value of tracer diffusion coefficient of Li^+ was equal to that of the C1^- ion at 18.5 mol kg^<-1> although at lower concentrations the values for L1^+ were smaller than those of the C1^-, which indicates the direct interaction between Li^+ and C1^- is significant at 18.5 mol kg^<-1>.The structure and dynamic properties of an 18.5 molal qgueous LiCl solution have been investigated by molecular dynamic(MD) simulation. Two different ion-ion pair potentials have been applied for the simulation (1) potentials derived from charged Lennard-Jones sphere model which is applied successfully in a dilute Licl solution, and (2) modified Toshi-Fumi potentials which was fitted to describe the structure of the molten LiCl. Better agreement between experiemtal structural function obtained from X-ray diffraction and self-diffusion coefficients of constituent species, and those calculated from MD simulation was shown when latter potentials were applied.

氯化锂是一种水溶性高的电解质，适合于研究高浓度电解质水溶液的性质。本文用隔膜法测定了Li^*、Cl ^-和水在氯化锂水溶液中的示踪扩散系数<36>。在18.5 mol kg^-下，Li^+和Cl ^-的示踪扩散系数实验值相等，<-1>但在较低浓度下，Li^+的示踪扩散系数小于Cl ^-的示踪扩散系数，这表明在18.5 mol kg^-下Li^+和Cl ^-之间的直接相互作用是显著<-1>的。采用两种不同的离子-离子对势进行模拟：（1）由Lennard-Jones球模型导出的势，该模型在稀LiCl溶液中得到了成功的应用;（2）修正的Toshi-Fumi势，该势适合于描述熔融LiCl的结构。当采用后一种势时，由X射线衍射得到的经验结构函数和组分的自扩散系数与分子动力学模拟计算的结果吻合较好。

项目成果

Tanaka, K.;Tamamushi, R.: Bull. Chem. Soc. JPN. 60. 31-35 (1987)

田中，K.；玉虫，R.：公牛。

Kazuko Tanaka;Reita Tamamushi: Bull.Chem.Soc.Jpn.60. 31-35 (1987)

田中和子；玉虫丽太：Bull.Chem.Soc.Jpn.60。

Tanaka, K.;Nomura, M.: J. Chem. Soc. Faraday Trans. 1. 83. 1779-1782 (1987)

田中，K.；野村，M.：J. Chem。

Tanaka, K., Ogita, N., Okada, I., Ohtaki, H., Palinkas, G., Spohr, H., Heinzinger, K.,: "A molecular dynamic study of the structure of an Licl H_2O solution." Z. Naturforch.42a. 29-34 (1987)

Tanaka, K.、Ogita, N.、Okada, I.、Ohtaki, H.、Palinkas, G.、Spohr, H.、Heinzinger, K.：“Licl H_2O 溶液结构的分子动力学研究。

K.Tanaka;N.Ogita;Y.Tamura;I.Okada;H.OtaKi;G.Palinkas;E.Spohr;K.Heinzinger: Z.Naturforsch.42A. 29-34 (1987)

K.Tanaka；N.Ogita；Y.Tamura；I.Okada；H.OtaKi；G.Palinkas；E.Spohr；K.Heinzinger：Z.Naturforsch.42A。