A general expression for the condensation coefficient based on transition state theory and molecular dynamics simulation

Nagayama, Gyoko; Tsuruta, Takaharu

doi:10.1063/1.1528192

Cited by 116 publications

(118 citation statements)

References 20 publications

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“…This falls into a non-stationary interval, when the transients in the temperature and vapor density fields are starting to form. The Transition State Theory (TST) considerations of Nagayama et al, 40 seem to be in agreement with MD calculations and predict α ≃ 1 around room temperature. However, it is worth noting, that, for example, stationary values of the surface tension are reached within milliseconds 11 and all these time scales are far below the characteristic timescale of cloud droplet growth process, which lie in the range of seconds (or even minutes).…”

Section: An Attempt Of Results Coordinationsupporting

confidence: 66%

Temperature Dependence of the Evaporation Coefficient of Water in Air and Nitrogen under Atmospheric Pressure: Study in Water Droplets

et al. 2008

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The evaporation coefficients of water in air and nitrogen were found as a function of temperature, by studying the evaporation of pure water droplet. The droplet was levitated in an electrodynamic trap placed in a climatic chamber maintaining atmospheric pressure. Droplet radius evolution and evaporation dynamics were studied with high precision by analyzing the angle-resolved light scattering Mie interference patterns. A model of quasi-stationary droplet evolution, accounting for the kinetic effects near the droplet surface was applied. In particular, the effect of thermal effusion (a short range analogue of thermal diffusion) was discussed and accounted for. The evaporation coefficient α in air and in nitrogen were found equal. α was found to decrease from ∼ 0.18 to ∼ 0.13 for the temperature range from 273.1 K to 293.1 K and follow the trend given by Arrhenius formula. The agreement with condensation coefficient values obtained with essentially different method by Li et al. 1 was found excellent. The comparison of experimental conditions used in both methods revealed no dependence of evaporation/condensation coefficient upon * jakub@ifpan.edu.pl 1 droplet charge nor ambient gas pressure within experimental parameters range. The average value of thermal accommodation coefficient over the same temperature range was found to be 1 ± 0.05.

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Section: An Attempt Of Results Coordinationsupporting

confidence: 66%

Temperature Dependence of the Evaporation Coefficient of Water in Air and Nitrogen under Atmospheric Pressure: Study in Water Droplets

et al. 2008

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“…A recent study [49] has proposed a simple expression for β that is in good agreement with MD calculations for several simple fluids. This expression depends only on the ratio of the molecular volumes in the liquid and vapor phase:…”

Section: B Kinetic Equationsmentioning

confidence: 57%

Droplet evolution in expanding flow of warm dense matter

Armijo

Barnard

2011

Phys. Rev. E

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We propose a simple, self-consistent kinetic model for the evolution of a mixture of droplets and vapor expanding adiabatically in vacuum after rapid, almost isochoric heating. We study the evolution of the two-phase fluid at intermediate times between the molecular and the hydrodynamic scales, focussing on out-of-equilibrium and surface effects. We use the Van der Waals equation of state as a test-bed to implement our model and study the phenomenology of the upcoming NDCXII ion heating experiments at LBNL. We find an approximate expression for the temperature difference between the droplets and the expanding gas and we check it with numerical calculations. The formula provides a useful criterion to distinguish the thermalized and non-thermalized regimes of expansion. In the thermalized case, the liquid fraction grows in a proportion that we estimate analytically, whereas, in case of too rapid expansion, a strict limit for the evaporation of droplets is derived. The range of experimental situations is discussed.

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“…The development of computer simulation techniques, particularly the molecular dynamics (MD) method, has enabled a number of studies of the evaporation and condensation processes at the molecular scale, 16,17,[24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] which have advanced substantially our understanding of these interphase mass and energy transfer phenomena. Matsumoto et al studied the liquid/vapor interfaces of argon, water, and methanol, and obtained the evaporation and condensation coefficients that agree reasonably well with experimental values.…”

Section: Introductionmentioning

confidence: 99%

Evaporation of Lennard-Jones fluids

Cheng

Lechman

Plimpton

et al. 2011

The Journal of Chemical Physics

103

108

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Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ) fluids composed of monomers, dimers, or trimers to investigate these processes with molecular detail. For LJ monomers in contact with a vacuum, the evaporation rate is found to be very high with significant evaporative cooling and an accompanying density gradient in the liquid domain near the liquid/vapor interface. Increasing the chain length to just dimers significantly reduces the evaporation rate. We confirm that mechanical equilibrium plays a key role in determining the evaporation rate and the density and temperature profiles across the liquid/vapor interface. The velocity distributions of evaporated molecules and the evaporation and condensation coefficients are measured and compared to the predictions of an existing model based on kinetic theory of gases. Our results indicate that for both monatomic and polyatomic molecules, the evaporation and condensation coefficients are equal when systems are not far from equilibrium and smaller than one, and decrease with increasing temperature. For the same reduced temperature T /T c , where T c is the critical temperature, these two coefficients are higher for LJ dimers and trimers than for monomers, in contrast to the traditional viewpoint that they are close to unity for monatomic molecules and decrease for polyatomic molecules. Furthermore, data for the two coefficients collapse onto a master curve when plotted against a translational length ratio between the liquid and vapor phase.

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A general expression for the condensation coefficient based on transition state theory and molecular dynamics simulation

Cited by 116 publications

References 20 publications

Temperature Dependence of the Evaporation Coefficient of Water in Air and Nitrogen under Atmospheric Pressure: Study in Water Droplets

Temperature Dependence of the Evaporation Coefficient of Water in Air and Nitrogen under Atmospheric Pressure: Study in Water Droplets

Droplet evolution in expanding flow of warm dense matter

Evaporation of Lennard-Jones fluids

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