Molecular dynamics simulation on evaporation molecules in a vapor-liquid equilibrium state

Kobayashi, Kazumichi; Hori, Kazumasa; Yaguchi, Hisao; Watanabe, Masao

doi:10.1063/1.4902621

Cited by 7 publications

(5 citation statements)

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“…where the value of the evaporation coefficient became the same as that of the condensation coefficient, α e = α c = 0.88, in the present equilibrium MD simulation [25]. This value is the same as that obtained by a previous virtual-vacuum MD simulation [12].…”

Section: Kinetic Boundary Conditions and The Evaporation And Condensasupporting

confidence: 75%

“…Figure 3 shows the evaporating molecular mass flux as a function of the position of the liquid boundary. The dashed line is the spontaneously evaporating molecular mass flux under the virtual-vacuum simulation [25]. The position of the vapor boundary was set to z * = 3.0 in all cases.…”

Section: Evaporating Molecular Mass Flux At the Vapor Boundarymentioning

confidence: 99%

“…Thus, we used z * = 3.0 in this simulation. Next, the position of the liquid boundary was determined using the value of the spontaneously evaporating molecular mass flux with the virtual-vacuum evaporation simulation [25]. The details are discussed in Sec.…”

Section: (B)mentioning

confidence: 99%

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Molecular dynamics study on evaporation and reflection of monatomic molecules to construct kinetic boundary condition in vapor–liquid equilibria

et al. 2015

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Using molecular dynamics simulations, the present study investigates the precise characteristics of evaporating and reflecting monatomic molecules (argon) composing a kinetic boundary condition (KBC) in a vapor-liquid equilibria. We counted the evaporating and reflecting molecules utilizing two boundaries (vapor and liquid boundaries) proposed by the previous studies (Meland et al., in Phys Fluids 16:223-243, 2004, and Gu et al., in Fluid Phase Equilibria 297:77-89, 2010). In the present study, we improved the method using the two boundaries incorporating the concept of the spontaneously evaporating molecular mass flux. The present method allows us to count the evaporating and reflecting molecules easily, to investigate the detail motion of the evaporating and reflecting molecules, and also to evaluate the velocity distribution function of the KBC at the vapor-liquid interface, appropriately. From the results, we confirm that the evaporating and reflecting molecules in the normal direction to the interface have slightly faster and significantly slower average velocities than that of the Maxwell distribution at the liquid temperature, respectively. Also, the stall time of the reflecting molecules at the interphase that is the region in the vicinity of the vapor-liquid interface is much shorter than those of the evaporating molecules. Furthermore, we discuss our method for constructing the KBC that incorporates condensation and evaporation coefficients. Based on these results, we suggest that the proposed method

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Section: Kinetic Boundary Conditions and The Evaporation And Condensasupporting

confidence: 75%

Section: Evaporating Molecular Mass Flux At the Vapor Boundarymentioning

confidence: 99%

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Molecular dynamics study on evaporation and reflection of monatomic molecules to construct kinetic boundary condition in vapor–liquid equilibria

et al. 2015

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“…In the vapor-liquid equilibrium, α e is equal to α c from the definition of Eq. 5, and that is confirmed based on molecular dynamics [12,17,18]. On the other hand, during net evaporation/condensation, several studies to determine α e and α c based on molecular dynamics have been proposed to date [15,16,19,20].…”

Section: Introductionmentioning

confidence: 82%

“…As for the definitions of α e and α c , some different models were proposed [10,11,12,13,14]. We adopt the following definitions of α e and α c as a widely-used model [12,15,16,17,18,19,20].…”

Section: Introductionmentioning

confidence: 99%

Liquid temperature dependence of kinetic boundary condition at vapor–liquid interface

Kon

Kobayashi

Watanabe

2016

International Journal of Heat and Mass Transfer

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For the accurate description of heat and mass transfer through a vapor-liquid interface, the appropriate modeling of the interface during nonequilibrium phase change (net evaporation/condensation) is a crucial issue. The aim of this study is to propose a microscopic interfacial model which should be imposed at the interface as the kinetic boundary condition for the Boltzmann equation. In this study, we constructed the kinetic boundary condition for monoatomic molecules over a wide range of liquid temperature based on mean field kinetic theory, and we validated the accuracy of the constructed kinetic boundary condition by solving the boundary value problem of the Boltzmann equation. These results showed that we can impose the kinetic boundary condition at the interface by simply specifying liquid temperature and simulate the complex vapor-liquid two-phase flow induced by net evaporation/condensation. Furthermore, we applied the constructed kinetic boundary condition to the boundary condition for the fluid-dynamic-type equations. This application enables us to deal with a large spatio-temporal scale of the interfacial dynamics in the vapor-liquid two-phase system with net evaporation/condensation.

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Molecular dynamics study on water evaporation/condensation parameters

Skarbalius

Džiugys

Misiulis

et al. 2021

Microfluid Nanofluid

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Molecular dynamics simulation on evaporation molecules in a vapor-liquid equilibrium state

Cited by 7 publications

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Molecular dynamics study on evaporation and reflection of monatomic molecules to construct kinetic boundary condition in vapor–liquid equilibria

Molecular dynamics study on evaporation and reflection of monatomic molecules to construct kinetic boundary condition in vapor–liquid equilibria

Liquid temperature dependence of kinetic boundary condition at vapor–liquid interface

Molecular dynamics study on water evaporation/condensation parameters

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