Water nucleation in helium, methane, and argon: a molecular dynamics study

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Abstract

Nucleation of highly supersaturated water vapor in helium, methane, and argon carrier gases at 350 K was investigated using molecular dynamics simulations. Nucleation rates obtained from the mean first passage time (MFPT) method are typically one order of magnitude lower than those from the Yasuoka and Matsumoto method, which can be attributed to the overestimation of the critical cluster size in the MFPT method. It was found that faster nucleation will occur in carrier gases that have better thermalization properties such that latent heat is removed more efficiently. These thermalization properties are shown to be strongly dependent on the molecular mass and Lennard-Jones (LJ) parameters. By varying the molecular mass, for unaltered LJ parameters, it was found that a heavier carrier gas removes less heat although it has a higher collision rate with water than a lighter carrier. Thus, it was shown that a clear distinction between water vapor-carrier gas collisions and water cluster-carrier gas collisions is indispensable for understanding the effect of collision rates on thermalization. It was also found that higher concentration of carrier gas leads to higher nucleation rate. The nucleation rates increased by a factor of 1.3 for a doubled concentration and by almost a factor of two for a tripled concentration.

LanguageEnglish
Article number194502
JournalJournal of Chemical Physics
Volume148
Issue number19
DOIs
StatePublished - 21 May 2018

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Helium
Argon
Methane
Molecular dynamics
Nucleation
methane
Gases
helium
argon
nucleation
molecular dynamics
Water
water
gases
Steam
Molecular mass
collision rates
water vapor
Latent heat
collisions

Cite this

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title = "Water nucleation in helium, methane, and argon: a molecular dynamics study",
abstract = "Nucleation of highly supersaturated water vapor in helium, methane, and argon carrier gases at 350 K was investigated using molecular dynamics simulations. Nucleation rates obtained from the mean first passage time (MFPT) method are typically one order of magnitude lower than those from the Yasuoka and Matsumoto method, which can be attributed to the overestimation of the critical cluster size in the MFPT method. It was found that faster nucleation will occur in carrier gases that have better thermalization properties such that latent heat is removed more efficiently. These thermalization properties are shown to be strongly dependent on the molecular mass and Lennard-Jones (LJ) parameters. By varying the molecular mass, for unaltered LJ parameters, it was found that a heavier carrier gas removes less heat although it has a higher collision rate with water than a lighter carrier. Thus, it was shown that a clear distinction between water vapor-carrier gas collisions and water cluster-carrier gas collisions is indispensable for understanding the effect of collision rates on thermalization. It was also found that higher concentration of carrier gas leads to higher nucleation rate. The nucleation rates increased by a factor of 1.3 for a doubled concentration and by almost a factor of two for a tripled concentration.",
author = "Dumitrescu, {Lucia R.} and Henk Huinink and Smeulders, {David M.J.} and Dam, {Jacques A.M.} and Gaastra-Nedea, {Silvia V.}",
year = "2018",
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T1 - Water nucleation in helium, methane, and argon

T2 - Journal of Chemical Physics

AU - Dumitrescu,Lucia R.

AU - Huinink,Henk

AU - Smeulders,David M.J.

AU - Dam,Jacques A.M.

AU - Gaastra-Nedea,Silvia V.

PY - 2018/5/21

Y1 - 2018/5/21

N2 - Nucleation of highly supersaturated water vapor in helium, methane, and argon carrier gases at 350 K was investigated using molecular dynamics simulations. Nucleation rates obtained from the mean first passage time (MFPT) method are typically one order of magnitude lower than those from the Yasuoka and Matsumoto method, which can be attributed to the overestimation of the critical cluster size in the MFPT method. It was found that faster nucleation will occur in carrier gases that have better thermalization properties such that latent heat is removed more efficiently. These thermalization properties are shown to be strongly dependent on the molecular mass and Lennard-Jones (LJ) parameters. By varying the molecular mass, for unaltered LJ parameters, it was found that a heavier carrier gas removes less heat although it has a higher collision rate with water than a lighter carrier. Thus, it was shown that a clear distinction between water vapor-carrier gas collisions and water cluster-carrier gas collisions is indispensable for understanding the effect of collision rates on thermalization. It was also found that higher concentration of carrier gas leads to higher nucleation rate. The nucleation rates increased by a factor of 1.3 for a doubled concentration and by almost a factor of two for a tripled concentration.

AB - Nucleation of highly supersaturated water vapor in helium, methane, and argon carrier gases at 350 K was investigated using molecular dynamics simulations. Nucleation rates obtained from the mean first passage time (MFPT) method are typically one order of magnitude lower than those from the Yasuoka and Matsumoto method, which can be attributed to the overestimation of the critical cluster size in the MFPT method. It was found that faster nucleation will occur in carrier gases that have better thermalization properties such that latent heat is removed more efficiently. These thermalization properties are shown to be strongly dependent on the molecular mass and Lennard-Jones (LJ) parameters. By varying the molecular mass, for unaltered LJ parameters, it was found that a heavier carrier gas removes less heat although it has a higher collision rate with water than a lighter carrier. Thus, it was shown that a clear distinction between water vapor-carrier gas collisions and water cluster-carrier gas collisions is indispensable for understanding the effect of collision rates on thermalization. It was also found that higher concentration of carrier gas leads to higher nucleation rate. The nucleation rates increased by a factor of 1.3 for a doubled concentration and by almost a factor of two for a tripled concentration.

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DO - 10.1063/1.5021765

M3 - Article

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JO - Journal of Chemical Physics

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