Predicting the Thermodynamic Properties of the Modified Lennard-Jones Fluid from the Lennard-Jones Equation of State

Fuchizaki, Kazuhiro; Asano, Yuta

doi:10.7566/jpsj.82.124001

Cited by 8 publications

(1 citation statement)

References 16 publications

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“…For the substance with the potential given by eq , the parameters of the triple point were determined by different methods ,,− and equations of state of the liquid and solid phases in the stable and metastable regions were constructed. ,,, In ref , the parameters of the melting line were obtained from the condition of real (μ = μ s ) and mechanical ( p = p s ) equilibrium. At p ≈ 0, they found that T m * = 0.618, ρ m L * = 0.8288, ρ m S * = 0.9456, and Δ h m = 1.0339.…”

Section: Model and The Seeding Methodsmentioning

confidence: 99%

Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid

Tipeev,

Zanotto,

Rino

2018

J. Phys. Chem. C

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We carried out extensive molecular dynamics simulations of seeded crystallization in a Lennard-Jones liquid in a wide range of supercoolings under zero external pressure. The number of particles in the critical crystal nucleus, n *, the particle transport coefficient at the liquid/nucleus interface, , the crystal pressure, p s*, the crystal density, ρ s*, and the thermodynamic driving force, Δμ = p s*/ρ s*, were determined at 11 temperatures. We used the classical nucleation theory (CNT) to calculate the effective nucleus/liquid interfacial free energy, γe. The results of seeded crystallization fit rather well to those of a previous work on spontaneous crystallization and show that γe monotonically increases with temperature. Using the physical properties determined from the computer simulations: p s*, ρ s*, n *, , Δμ, and the equilibrium melting temperature, we calculated the steady-state crystal nucleation rates, J(T). The agreement with a value determined from spontaneous nucleation was excellent, demonstrating the validity of the CNT, as opposed to the often-reported colossal discrepancies between the theoretical and experimental values of nucleation rates. A key factor to explain this agreement is that we used correct, directly determined physical parameters. In this work, n *(T), Δμ(T), and obtained from the simulations were used instead of (fitted) average interfacial energy, calculated Δμ, and other approximations, such as viscosity or nucleation timelags, for the transport term in the analysis of experimental nucleation rates.

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