Dynamics of homogeneous nucleation

Toxværd, Søren

doi:10.1063/1.4933065

Cited by 16 publications

(18 citation statements)

References 28 publications

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“…coordination number n coor.no. = 7 of the particle nearest the center of mass of the nucleus corresponds to a density ρ ≈ 0.60, which is equal to the density of the critical cluster at a much higher temperature [10], but significantly below the bulk density of LJ liquid ( ρ tr.p (l) = 0.8 and ρ(l)= 0.92 (extrapolated) at T = 0.50) [18]. The interior of the 25 critical nuclei with ρ ≈ 0.60 corresponds to a diluted liquid with only a weak ordering of a first coordination shell [19].…”

Section: Aturementioning

confidence: 99%

“…Most of the particles in the QES are free and not bound to any other particles, but there are some dimers and an exponential declining distribution of bigger clusters [10]. A nucleation might appear when a small cluster grows and reaches the critical nucleation size.…”

Section: Aturementioning

confidence: 99%

“…A cluster consists of particles with at 3 least two nearest neighbors (a "Stillinger criterion"). The determination of clusters can be done without a significant increase in computer time [10].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…As in [10] we have performed 25 independent homogeneous nucleations. The simulations are at the temperature T = 0.50 and ρ = 0.0040, and the data are collected in Table I.…”

Section: Aturementioning

confidence: 99%

“…The MD are performed with a time increment dt = 0.01 and the NH-MD with a "friction constant" η = 0.05. The sensitivity of homogeneous nucleation with respect to the values of dt and η was investigated in [10], where also further MD technical details are given.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

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Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature

Toxværd

2016

The Journal of Chemical Physics

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In 1897 Ostwald formulated his step rule for formation of the most stable crystal state for a system with crystal polymorphism. The rule describes the irreversible way a system converts to the crystal with lowest free energy. But in fact the irreversible way a supercooled gas below the triple point temperature T tr.p. crystallizes via a liquid droplet is an example of Ostwald's step rule.The homogeneous nucleation in the supersaturated gas is not to a crystal, but to a liquid-like critical nucleus. We have for the first time performed constant energy (NVE) Molecular Dynamics (MD) of homogeneous nucleation without the use of a thermostat. The simulations of homogeneous nucleation in a Lennard-Jones system from supersaturated vapor at temperatures below T tr.p. reveals that the nucleation to a liquid-like critical nucleus is initiated by a small cold cluster [S.Toxvaerd, J. Chem. Phys. 143 154705 (2015)]. The release of latent heat at the subsequent droplet growth increases the temperature in the liquid-like droplet, which for not deep supercooling and/or low supersaturation, can exceed T tr.p. . The temperature of the liquid-like droplet increases less for a low supersaturation and remains below T tr.p. , but without a crystallization of the droplet for long times. The dissipation of the latent heat into the surrounding gas is affected by a traditional MD thermostat, with the consequence that droplet growth is different for (NVE) MD and constant temperature (NVT) MD.

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Section: Aturementioning

confidence: 99%

Section: Aturementioning

confidence: 99%

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…As in [10] we have performed 25 independent homogeneous nucleations. The simulations are at the temperature T = 0.50 and ρ = 0.0040, and the data are collected in Table I.…”

Section: Aturementioning

confidence: 99%

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

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Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature

Toxværd

2016

The Journal of Chemical Physics

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Combustion Emissions

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ms2: A molecular simulation tool for thermodynamic properties, release 4.0

Fingerhut

Guevara‐Carrion

Nitzke

et al. 2021

Computer Physics Communications

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A new version release (4.0) of the molecular simulation tool ms2 (Deublein et al., 2011; is presented. Version 4.0 of ms2 features two additional potential functions to address the repulsive and dispersive interactions in a more versatile way, i.e. the Mie potential and the Tang-Toennies potential. This version further introduces Kirkwood-Buff integrals based on radial distribution functions, which allow the sampling of the thermodynamic factor of mixtures with up to four components, orientational distribution functions to elucidate mutual configurations of neighboring molecules, thermal diffusion coefficients of binary mixtures for heat, mass as well as coupled heat and mass transport, Einstein relations to sample transport properties with an alternative to the Green-Kubo formalism, dielectric constant of non-polarizable fluid models, vapor-liquid equilibria relying on the second virial coefficient and cluster criteria to identify nucleation.

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Dynamics of homogeneous nucleation

Cited by 16 publications

References 28 publications

Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature

Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature

Bibliography

ms2: A molecular simulation tool for thermodynamic properties, release 4.0

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