1987 Fiscal Year Final Research Report Summary
The dynamic properties of concentrated electrolyte solutions.
| Project/Area Number |
60470012
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| Research Category |
Grant-in-Aid for General Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
物理化学一般
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| Research Institution | The Institute of Physical and Chemical Research |
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Principal Investigator |
TANAKA Kazuko The Institute of Physical and Chemical Research, 無機化学研究室, 研究員 (30087481)
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| Co-Investigator(Kenkyū-buntansha) |
HASEBE Tooru Fukushima University, Faculty of Education, 教育学部, 助教授 (10091852)
TAMAMUSHI Reita Fukushima University, Faculty of Education, 教育学部, 教授 (70087477)
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| Project Period (FY) |
1985 – 1987
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| Keywords | 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 |
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| Research Abstract |
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.
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[Publications] 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)
Description
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