研究目的
Investigating the kinetics of spontaneous crystal nucleation in under-cooled one-component Lennard-Jones liquids and comparing the results with the basic assumptions and results of classical nucleation theory (CNT).
研究成果
The results of molecular dynamics simulations of crystallization in one-component liquids demonstrate the validity of the basic assumptions and the final results of classical nucleation theory for this particular case of phase formation. The study confirms that for typical sizes of the critical nuclei in the range of 0.7–1.0 nm, the value of the effective specific interfacial energy differs from that of the planar interface by less than 15 %.
研究不足
The study is limited to one-component Lennard-Jones liquids and does not explore the effects of more complex interactions or multi-component systems. Additionally, the simulations are conducted under idealized conditions, which may not fully capture the complexities of real-world nucleation processes.
1：Experimental Design and Method Selection:
Molecular dynamics (MD) simulations were employed to model the kinetics of spontaneous crystal nucleation in under-cooled one-component Lennard-Jones liquids. The simulations were conducted in NVE, NVT, and NPT ensembles.
2：Sample Selection and Data Sources:
The systems under investigation contained N = 2048, 8788, 32000, 108000, 256000, and 1000188 interacting particles, respectively. The particles were located in a cubic cell with periodic boundary conditions.
3：List of Experimental Equipment and Materials:
The interaction between particles was described by the Lennard–Jones cutoff pair potential (cLJ model) and a modified Lennard–ones potential (mLJ-model).
4：Experimental Procedures and Operational Workflow:
The procedure included several stages: cutting of the homogeneous crystal and liquid phases by introduction of cleaving walls, superposition of the surfaces of different phases, removal of the cleaving walls.
5：Data Analysis Methods:
The nucleation rate, diffusion coefficient of the crystal clusters, non-equilibrium Zeldovich factor, size of the critical crystal nucleus, and pressure inside the critical crystal nucleus were determined. The interfacial energy density was computed for the planar interface liquid-crystal.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
