Performance evaluation of Maxwell and Cercignani-Lampis gas-wall interaction models in the modeling of thermally driven rarefied gas transport

Liang, Tengfei; Li, Qi; Ye, Wenjing

doi:10.1103/physreve.88.013009

Cited by 24 publications

(9 citation statements)

References 41 publications

(58 reference statements)

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“…However, the time step in this microscopic simulation is several femtoseconds, which is far smaller than that in the mesoscopic simulation based on the Boltzmann equation (the mean collision time of gas molecules is about a few fraction of one nanosecond). This greatly limits the application of the MD or even hybrid MD-direct simulation Monte Carlo methods (Gu et al 2001;Liang et al 2013;Liang & Ye 2014;Watvisave et al 2015). Some attempts have been made to model the gas-surface interaction also at the mesoscopic level.…”

Section: Introductionmentioning

confidence: 99%

Assessment and development of the gas kinetic boundary condition for the Boltzmann equation

Struchtrup

2017

J. Fluid Mech.

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Gas-surface interactions play important roles in internal rarefied gas flows, especially in micro-electro-mechanical systems with large surface area to volume ratios. Although great progresses have been made to solve the Boltzmann equation, the gas kinetic bound- ary condition (BC) has not been well studied. Here we assess the accuracy the Maxwell, Epstein, and Cercignani-Lampis BCs, by comparing numerical results of the Boltzmann equation for the Lennard-Jones potential to experimental data on Poiseuille and thermal transpiration flows. The four experiments considered are: Ewart et al. [J. Fluid Mech. 584, 337-356 (2007)], Rojas-C ́ardenas et al. [Phys. Fluids, 25, 072002 (2013)], and Yam- aguchi et al. [J. Fluid Mech. 744, 169-182 (2014); 795, 690-707 (2016)], where the mass flow rates in Poiseuille and thermal transpiration flows are measured. This requires the BC has the ability to tune the effective viscous and thermal slip coefficients to match the experimental data. Among the three BCs, the Epstein BC has more flexibility to adjust the two slip coefficients, and hence in most of the time it gives good agreement with the experimental measurement. However, like the Maxwell BC, the viscous slip coefficient in the Epstein BC cannot be smaller than unity but the Cercignani-Lampis BC can. Therefore, we propose to combine the Epstein and Cercignani-Lampis BCs to describe gas-surface interaction. Although the new BC contains six free parameters, our approxi- mate analytical expressions for the viscous and thermal slip coefficients provide a useful guidance to choose these parameters

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Section: Introductionmentioning

confidence: 99%

Assessment and development of the gas kinetic boundary condition for the Boltzmann equation

Struchtrup

2017

J. Fluid Mech.

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“…В теории рассеяния атомных частиц на поверхности широко используются такие явно заданные ядра рассеяния, удовлетворяющие условию взаимности (36), как ядро Максвелла [62], ядро Эпштейна [63] и ядро Черчиньяни-Лэмпис [64]. Эти ядра и их комбинации и обобщения (тоже удовлетворяющие условию взаимности) обсуждаются, например, в недавних статьях [61,[65][66][67][68][69][70] (см. также библиографию к этим статьям).…”

Section: эффективные алгоритмы расчета коэффициентов корреляцийunclassified

General impulsive models of scattering of molecules from a solid surface without tangential forces

Azriel¹,

Akimov²,

Kolesnikova³

et al. 2019

PhChGD

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We propose a general impulsive model for scattering of a system of atoms or ions from a flat solid surface without tangential forces (that is, forces parallel to the surface). It is assumed within the framework of this model that each individual encounter of an atom with the surface is a series of elastic hits of the atom against surface pseudoparticles, the hits instantly following each other. A distinctive feature of the model is that to each atom, one assigns two infinite sequences of masses of pseudoparticles. Criteria for both finiteness and infinity of series of elastic hits are formulated, based on the masses of the pseudoparticles and the mass of the atom. The model is a far-reaching generalization of the well-known "hard-cube model" for scattering of atoms from a solid surface. We illustrate (by some simplest examples related to scattering of potassium iodide molecules) an application of the correlation analysis to the study of the dependence of the dynamical characteristics of the scattering on the masses of the surface pseudoparticles. The absence of tangential forces seems to be a substantial limitation of the model (for instance, the recent experimental data on scattering of KI from a diamond surface indicate that tangential forces play a significant role in this process).Keywords: scattering of molecules from a surface, impulsive model, surface pseudoparticles, potassium iodide, dissociation, correlation analysis.The dependences of the number of trajectory types on the "vertical component" of the energy of molecules in the beam for the two values of the surface temperature s T and for the two options of the "collisional" and "Maxwellian" masses Физико-химическая кинетика в газовой динамике 2019 Т.20 (1)

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“…(2010) used the MD method to calculate the ACs and improved the velocity correlation behaviour for the existing wall models. The hybrid method (Gu, Watkins & Koplik 2010; Liang, Li & Ye 2013) with direct simulation Monte Carlo, which can be used to calculate the bulk flow and MD simulating the scattering when a molecule collides with the wall surface, is popular currently. Yamamoto, Takeuchi & Hyakutake (2006) used the hybrid method to calculate the flows of diatomic molecules of nitrogen in channels with a pure platinum wall and with a platinum wall with pre-adsorbed helium.…”

Section: Introductionmentioning

confidence: 99%

Establishing a data-based scattering kernel model for gas–solid interaction by molecular dynamics simulation

et al. 2021

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Scattering kernel models for gas–solid interaction are crucial for rarefied gas flows and microscale flows. However, most existing models depend on certain accommodation coefficients (ACs). We propose here to construct a data-based model using molecular dynamics (MD) simulation and machine learning. The gas–solid interaction is first modelled by 100 000 MD simulations of a single gas molecule reflecting on the wall surface, which is fulfilled by GPU parallel technology. The results showed a correlation of the reflection velocity with the incidence velocity in the same direction, and also revealed correlations that may exist in different directions, which are neglected by the traditional gas–solid interaction model. Inspired by the sophisticated Cercignani–Lampis–Lord (CLL) model, two improved scattering kernels were constructed to better reproduce the probability density of velocity determined from MD simulation. The first one adopts variable ACs which depend on the incidence velocity and the second one combines three CLL-like kernels. All the parameters in the improved kernels are automatically chosen by the machine learning method. Compared with the numerical experiments of a molecular beam, the reconstructed scattering kernels are basically consistent with the MD results.

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Performance evaluation of Maxwell and Cercignani-Lampis gas-wall interaction models in the modeling of thermally driven rarefied gas transport

Cited by 24 publications

References 41 publications

Assessment and development of the gas kinetic boundary condition for the Boltzmann equation

Assessment and development of the gas kinetic boundary condition for the Boltzmann equation

General impulsive models of scattering of molecules from a solid surface without tangential forces

Establishing a data-based scattering kernel model for gas–solid interaction by molecular dynamics simulation

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