Molecular dynamics simulations of the condensation coefficient of water

Louden, Patrick B.; Schoenborn, R.; Lawrence, C. P.

doi:10.1016/j.fluid.2013.04.006

Cited by 13 publications

(5 citation statements)

References 33 publications

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“…Xie et al [16,18], Cao et al [17] and Louden et al [19] investigated the phase change of polyatomic molecules (n-dodecane or water molecules). Gu et al [15] studied unsteady nonequilibrium phase change using the multiscale molecular simulation.…”

Section: Comparison Between the Present And Previous MD Simulationsmentioning

confidence: 99%

“…[9][10][11][12][13][14][15][16][17][18][19][20]). As one of the methods to avoid the ambiguities introduced in the process of assigning evaporating or reflecting molecules based on MD simulations, a concept of spontaneous evaporation was assumed [12], and the molecular mass flux due to spontaneous evaporation was confirmed with MD simulation based on virtual-vacuum evaporation [10,12].…”

Section: Introductionmentioning

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: Comparison Between the Present And Previous MD Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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“…27 As a result, the DSF method has seen increasing use in molecular systems with relatively uniform charge densities. [40][41][42][43][44][45][46] …”

Section: A Real-space Methodsmentioning

confidence: 99%

Real space electrostatics for multipoles. II. Comparisons with the Ewald sum

Lamichhane

Newman

Gezelter

2014

The Journal of Chemical Physics

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We report on tests of the shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions developed in Paper I of this series, using the multipolar Ewald sum as a reference method. The tests were carried out in a variety of condensed-phase environments designed to test up to quadrupole-quadrupole interactions. Comparisons of the energy differences between configurations, molecular forces, and torques were used to analyze how well the real-space models perform relative to the more computationally expensive Ewald treatment. We have also investigated the energy conservation, structural, and dynamical properties of the new methods in molecular dynamics simulations. The SP method shows excellent agreement with configurational energy differences, forces, and torques, and would be suitable for use in Monte Carlo calculations. Of the two new shifted-force methods, the GSF approach shows the best agreement with Ewald-derived energies, forces, and torques and also exhibits energy conservation properties that make it an excellent choice for efficient computation of electrostatic interactions in molecular dynamics simulations. Both SP and GSF are able to reproduce structural and dynamical properties in the liquid models with excellent fidelity.

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“…При этом существует два различных подхода к построению мо-делей -кинетическая многослойная модель (kinetic multilayer model for gas-particle (KM-GAP)) [30] и мо-дель симуляции молекулярной динамики (molecular dynamics (MD) simulations) [31,32]. Модель MD рабо-тает на специальной платформе компьютерного рас-чёта GROMACS с дополнительной надстройкой для расчёта абсорбции жидкими аэрозолями TIP4P-Ew.…”

Section: Hno H O H Nounclassified

The study of formation and acid precipitation dynamics as a result of big natural and man-made fires

Kustov

2016

EEJET

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Molecular dynamics simulations of the condensation coefficient of water

Cited by 13 publications

References 33 publications

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

Real space electrostatics for multipoles. II. Comparisons with the Ewald sum

The study of formation and acid precipitation dynamics as a result of big natural and man-made fires

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