| 配分額 *注記 |
4,290千円 (直接経費: 3,300千円、間接経費: 990千円)
2022年度: 650千円 (直接経費: 500千円、間接経費: 150千円)
2021年度: 1,300千円 (直接経費: 1,000千円、間接経費: 300千円)
2020年度: 1,040千円 (直接経費: 800千円、間接経費: 240千円)
2019年度: 1,300千円 (直接経費: 1,000千円、間接経費: 300千円)
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| 研究開始時の研究の概要 |
The aim of this project is to apply the Kirkwood-Buff theory, which is widely used for liquids and solutions, to crystalline solids.
Previously, Kirkwood-Buff theory could not be applied to crystals because of integral divergence problem. We have solved this problem recently [P. Krueger et al, J. Phys. Chem. Lett. 4, 235 (2013), idem, Phys. Rev. E 97, 051301 (2018)]. In the first year we shall use Kirkwood-Buff theory to calculate the Madelung energy of ionic systems (both crystalline and disordered) which is a mathematically challenging problem.
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