Molecular dynamics simulation of evaporation coefficient of vapor molecules during steady net evaporation in binary mixture system

Tabe, Hirofumi; Kobayashi, Kazumichi; Fujii, Hiroyuki; Watanabe, Masao

doi:10.1016/j.ijheatmasstransfer.2022.122663

Cited by 12 publications

(5 citation statements)

References 30 publications

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“…Once an incident vapor molecule crosses the liquid–vapor interface, we count it as an incident molecule that is accommodated in the liquid phase. The two-plane method has been widely used in MD simulations to determine the MAC. − ,,, By counting the fraction of incident vapor molecules that are accommodated to the liquid phase in the EMD simulation, we find the MAC on a clean water surface at a temperature of 400 K is 0.88 ± 0.01. This value is consistent with the previous MD studies − on the MAC of SPC/E water, which all show the MAC on a clean water surface is around 0.9 at T = 400 K. Furthermore, Figure shows the calculated MAC on a clean water surface (α M,0 ) decreases with increasing temperature, which is also consistent with that found in the previous MD studies. − We also find that precise definition of the liquid–vapor interface position is not that consequential to the calculation of the MAC.…”

Section: Resultsmentioning

confidence: 94%

“…The two-plane method has been widely used in MD simulations to determine the MAC. [15][16][17][18][19]24,25,27 By counting the fraction of incident vapor molecules that are accommodated to the liquid phase in the EMD simulation, we find the MAC on a clean water surface at a temperature of 400 K is 0.88 ± 0.01. This value is consistent with the previous MD studies 25−27 on the MAC of SPC/E water, which all show the MAC on a clean water surface is around 0.9 at T = 400 K. Furthermore, Figure 4 shows the calculated MAC on a clean water surface (α M,0 ) decreases with increasing temperature, which is also consistent with that found in the previous MD studies.…”

Section: Emd Determination Of Macmentioning

confidence: 99%

“…Hence, it can easily count the number of incident vapor molecules that are accommodated to the liquid phase or reflected by the liquid surface. MD simulations have been successfully used to determine the MAC of a variety of fluids including monatomic fluids, − polymers, − and water. − …”

Section: Introductionmentioning

confidence: 99%

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Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study

Hartfield,

Bird,

Liang

2024

J. Phys. Chem. B

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The mass accommodation coefficient (MAC), a parameter that quantifies the possibility of a phase change to occur at a liquid−vapor interface, can strongly affect the evaporation and condensation rates at a liquid surface. Due to the various challenges in experimental determination of the MAC, molecular dynamics (MD) simulations have been widely used to study the MAC on liquid surfaces with no impurities or contaminations. However, experimental studies show that airborne hydrocarbons from various sources can adsorb on liquid surfaces and alter the liquid surface properties. In this work, therefore, we study the effects of organic surface contamination, which is immiscible with water, on the MAC of water by equilibrium and nonequilibrium MD simulations. The equilibrium MD simulation results show that the MAC decreases almost linearly with increasing surface coverage of the organic contaminants. With the MAC determined from EMD simulations, the nonequilibrium MD simulation results show that the Schrage equation, which has been proven to be accurate in predicting the evaporation/condensation rates on clean liquid surfaces, is also accurate in predicting the condensation rate at contaminated water surfaces.The key assumption about the molecular velocity distribution in the Schrage analysis is still valid for condensing vapor molecules near contaminated water surfaces. We also find that under nonequilibrium conditions the adsorption of the water vapor molecules on the organic surface results in an adsorption vapor flux near the contaminated water surface. When the water surface is almost fully covered by the model organic contaminants, the adsorption flux dominates over the water condensation flux and leads to a false prediction of the MAC from the Schrage equation.

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Section: Resultsmentioning

confidence: 94%

Section: Emd Determination Of Macmentioning

confidence: 99%

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Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study

Hartfield,

Bird,

Liang

2024

J. Phys. Chem. B

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“…As an alternative, we follow a procedure in which solvent is removed randomly from the solution in steps, followed by equilibration runs after each removal. 17 , 20 Effective solvent removal solvent rates have to be small enough to avoid the generation of artificial structures.…”

Section: Introductionmentioning

confidence: 99%

“…Creating a solvent–vapor interface and removing molecules that cross the interface at regular intervals − closely emulates experimental procedures, but it can result in very long simulations, as the solvent molecules in the middle of the structure may not diffuse to the interface easily. As an alternative, we follow a procedure in which solvent is removed randomly from the solution in steps, followed by equilibration runs after each removal. , Effective solvent removal solvent rates have to be small enough to avoid the generation of artificial structures.…”

Section: Introductionmentioning

confidence: 99%

Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene

2022

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We study the effect of solvent-free annealing and explicit solvent evaporation protocols in classical molecular dynamics simulations on the interface properties of a blend of a diketopyrrolopyrrole (DPP) polymer with conjugated substituents (DPP2Py2T) and PCBM[60]. We specifically analyze the intramolecular segmental mobility of the different polymer building blocks as well as intermolecular radial and angular distribution functions between donor and acceptor. The annealing simulations reveal an increase of the glass-transition temperature of 45 K in the polymer–fullerene blend compared to that of pure DPP2Py2T. Our results show that the effective solvent evaporation rates at room temperature only have a minor influence on the segmental mobility and intermolecular orientation, characterized in all cases by a preferential arrangement of PCBM[60] close to the electron-donating substituents in DPP2Py2T. In contrast, solvent-free annealing from a liquid yields clustering of the fullerene close to the electron-withdrawing DPP, generally considered to be detrimental for application in organic solar cells. We find that the difference can be attributed to differences in the behavior of 2-hexyldecyl side-chains, which collapse toward DPP when solvent is explicitly removed, thereby blocking access of PCBM[60].

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Molecular dynamics study of evaporation induced by locally heated argon liquid

Tabe

Hiramatsu

Kobayashi

et al. 2022

Applied Thermal Engineering

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Molecular dynamics simulation of evaporation coefficient of vapor molecules during steady net evaporation in binary mixture system

Cited by 12 publications

References 30 publications

Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study

Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study

Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene

Molecular dynamics study of evaporation induced by locally heated argon liquid

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