| Project/Area Number |
12640504
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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 Engineering, Professor, 工学部, 教授 (30025407)
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| Project Period (FY) |
2000 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥3,600,000 (Direct Cost: ¥3,600,000)
Fiscal Year 2001: ¥1,700,000 (Direct Cost: ¥1,700,000)
Fiscal Year 2000: ¥1,900,000 (Direct Cost: ¥1,900,000)
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| Keywords | homogeneous nucleation / free energy / Monte Carlo simulation / Lennard-Jones model / cluster / thermodynamic integration / supersaturated vapor phase / シミュレーション |
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| Research Abstract |
The free energy of homogeneous nucleation is estimated by the Monte Carlo simulations on the saturated Lennard-Jones vapor phase. The calculation is performed on the each system with a fixed number of particles N. The periodic boundary condition is assumed. The volume per a particle is 43.2 in units of Lennard-Jones system. No carrier gas particles are included. The range of temperature is form 0.01 up to 1.00 in units of Lennard-Jones system. The initial configuration is distorted cubic lattice, and the sample is cooled to low temperature, where all molecules become a large cluster. In the second stage, it is heated to vaporize, where the monomer phase is obtained. In the third run, the low temperature samples is heated with a condition that the cluster is not allowed to decompose in the Monte Carlo simulations. The free energies of the cluster phase and the monomer one is obtained by the thermodynamic integration. The obtained critical size is compatible to the molecular dynamics simulation with the carrier gas particles.
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