1999 Fiscal Year Final Research Report Summary
The molecular dynamics on the concentration fluctuations and the mutual diffusion coefficient in the supercritical solution
| Project/Area Number |
10640501
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hosei University |
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Principal Investigator |
KATAOKA Yosuke Hosei University, Faculty of Enginnering, Professor, 工学部, 教授 (30025407)
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| Project Period (FY) |
1998 – 1999
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| Keywords | molecular dynamics / concentration fluctuation / Lennard-Jones mixture / mutual diffusion coefficient / supercritical solution / Kirkwood-Buff parameters / partial molar volume / correlation length |
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| Research Abstract |
Molecular dynamics simulations on Lennard-Jones mixture in the supercritical region are performed. The first component is Ar and the other one is Kr. The simulations are done in the two cases. The first one is a 2-D system, where the cell length is longer for a given molecule number in the unit cell compared to that in the 3-D case. The other system is the 3-D one. In the later case, the number of the molecule in the unit cell is 23328 and the mole fraction is 0.5. The concentration fluctuations near the critical point are large compared to the ideal mixing in the both systems.
The kinematic factor is obtained by the mean square displacement of the center of mass of the component 1. The thermodynamic factor is calculated by the radial distribution functions according to the Kirkwood-Buff theory. The mutual difusion coefficient is the product of the kinematic factor and thermodynamic one.
The normalized mutual diffusion coefficient by the self-diffusion coefficient has small value near the critical density because of the large concentration fluctuation. The heat capacity, partial molar volume and correlation lengths of density and concentration in the supercritical region are compared with those at the normal density.
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