Investigating the effect of solid boundaries on the gas molecular mean-free-path

A key parameter for micro-gas-flows, the mean free path, is investigated in this paper. The mean free path is used in various models for predicting micro gas flows, both in the governing equations and their boundary conditions. The conventional definition of the mean free path is based on the assumption that only binary collisions occur and is commonly described using the macroscopic quantities density, viscosity and temperature. In this paper we compare the prediction by this definition of the mean free paths for helium, neon and argon gases under standard temperature and pressure conditions, with the mean free paths achieved by measurements of individual molecules using the numerical simulation technique of molecular dynamics. Our simulation using molecular dynamics consists of a cube with six periodic boundary conditions, allowing us to simulate an unconfined gas “package”. Although, the size of this package is important, since its impact on computational cost is considerable, it is also important to have enough simulated molecules to average data from. We find that the molecular dynamics method using 20520 simulated molecules yields results that are within 1% accuracy from the conventional definition of the mean free paths for neon and argon and within 2.5% for helium. We can also conclude that the normal approximation of only considering binary collisions is seemingly adequate for these gases under standard temperature and pressure conditions. We introduce a single planar wall and two parallel planar walls to the simulated gas of neon and record the mean free paths at various distances to the walls. It is found that the mean free paths affected by molecular collisions with the walls corresponds well with theoretical models up to Knudsen numbers of 0.2

Simulating the fast transport of water through carbon nanotubes

Non-equilibrium molecular dynamics simulations are performed to investigate water transport through (7,7) CNTs and to examine how changing the CNT length affects the flow dynamics. We show that fluid flow rates are well in advance of continuum expectations and that this flow enhancement increases with increasing CNT length. This enhancement is related to the internal fluid structure. Water molecules form a tightly packed cylindrical shell inside (7,7) CNTs, with densities nearly 3.5 times that of the water reservoir

An extension to the Navier-Stokes-Fourier equations by considering molecular collisions with boundaries

In this paper we propose a model for micro gas flows consisting of the Navier-Stokes-Fourier equations (NSF) extended by a description of molecular collisions with solid boundaries and discontinuous velocity slip and temperature jump boundary conditions. By considering the molecular collisions with the solid boundaries in gas flows we capture some of the near wall effects that the conventional NSF with linear stress/strain-rate and heat-flux/ temperature-gradient relationships seem to be unable to describe. The model that we propose incorporates the molecular collisions with solid boundaries as an extension to the conventional definition of the average travelling distance of molecules before experiencing intermolecular collisions (the mean free path). By considering both of these types of collisions we obtain an effective mean free path expression, which varies with distance to surfaces. The effective mean free path is proposed to be used to obtain new definitions of effective viscosity and effective thermal conductivity, which will extend the applicability of NSF equations to higher Knudsen numbers. We show results of simple flow cases that are solved using this extended NSF model and discuss limitations to the model due to various assumptions. We also mention interesting ideas for further development of the model based on a more detailed gas description

Generation of initial molecular dynamics configurations in arbitrary geometries and in parallel

A computational pre-processing tool for generating initial configurations of molecules for molecular dynamics simulations in geometries described by a mesh of unstructured arbitrary polyhedra is described. The mesh is divided into separate zones and each can be filled with a single crystal lattice of atoms. Each zone is filled by creating an expanding cube of crystal unit cells, initiated from an anchor point for the lattice. Each unit cell places the appropriate atoms for the user-specified crystal structure and orientation. The cube expands until the entire zone is filled with the lattice; zones with concave and disconnected volumes may be filled. When the mesh is spatially decomposed into portions for distributed parallel processing, each portion may be filled independently, meaning that the entire molecular system never needs to fit onto a single processor, allowing very large systems to be created. The computational time required to fill a zone with molecules scales linearly with the number of cells in the zone for a fixed number of molecules, and better than linearly with the number of molecules for a fixed number of mesh cells. Our tool, molConfig, has been implemented in the open source C++ code OpenFOAM

Vibration analysis of a circular disc backed by a cylindrical cavity

This paper describes the free vibration analysis of a thin disc vibrating and interacting with an acoustic medium contained in a cylindrical duct. The effects of structural-acoustic coupling are studied by means of an analytical-numerical method that is based upon classical theory and the Galerkin method. The coupling effects are discussed, and results obtained from the analysis are compared with corresponding values obtained both experimentally and from a finite element analysis. There is good agreement between the three sets of results

A Navier-Stokes model incorporating the effects of near-wall molecular collisions with applications to micro gas flows

We propose a model for describing surface effects on micro gas flows. This model consists of the Navier-Stokes equations (NS) with discontinuous velocity slip boundary conditions and a description of a geometry-dependent and effective viscosity due to special consideration of the molecular collisions with solid boundaries. By extending NS with an effective viscosity we obtain a non-linear stress/strain-rate relationship which captures some of the near-wall effects that the conventional NS are unable to describe. We show results of NS extended by using our effective viscosity applied with Maxwell's boundary condition as well as a second order boundary condition achieved by partly incorporating higher order methods, the Maxwell-Burnett boundary condition proposed by Lockerby et al. (2004). With this proposed model the simple isothermal planar channel case of 2D Poiseuille flow is solved. The results of our proposed model are compared with the conventional NS using similar boundary conditions, the BGK-method and experiments. On the one hand it is seen that our extended NS model yields results that are asymptotic to the results of conventional NS for large flow scales. On the other hand, when comparing results on the micro scale, we see that our extended NS model yields results that are closer to the results of the BGK-method and the experiments than the conventional NS. Our extended NS-model shows signs of capturing the physics of the flow to a certain rarefaction degree where it does not predict the mass flow minimum shown by the BGK-method and the experiments

An open source, parallel DSMC code for rarefied gas flows in arbitrary geometries

This paper presents the results of validation of an open source Direct Simulation Monte Carlo (DSMC) code for general application to rarefied gas flows. The new DSMC code, called dsmcFoam, has been written within the framework of the open source C++ CFD toolbox OpenFOAM. The main features of dsmcFoam code include the capability to perform both steady and transient solutions, to model arbitrary 2D/3D geometries, and unlimited parallel processing. Test cases have been selected to cover a wide range of benchmark examples from 1D to 3D. These include relaxation to equilibrium, 2D flow over a flat plate and a cylinder, and 3D supersonic flows over complex geometries. In all cases, dsmcFoam shows very good agreement with data provided by both analytical solutions and other contemporary DSMC codes

Continuum modelling of granular particle flow with inelastic inter-particle collisions

The kinetic theory of granular flow is a successful model for gas-solid flows. However, inelastic collisions between particles, among other mechanisms, cause agglomeration of particles, which may be the reason why undue sensitivity of the model to any slight inelasticity in inter-particle collisions has been seen previously. In contrast to a dry (i.e. no interstitial gas) granular system, this tendency to agglomerate in a gas driven two-phase system may be countered by the carrier gas turbulence. In this paper, a heuristic model for particle gas turbulence interaction is introduced within the scope of a generalized kinetic theory model which incorporates the carrier fluid effect on particulate stresses. The numerical results for the flow of granular particles in vertical pipes, which considers slightly inelastic inter-particle collisions, are in reasonably good agreement with published experimental data. Even in this relatively simple model, the results indicate that the interactions between the particle phase and gas turbulence need to be appropriately addressed in any kinetic theory based model for gas solid flows

Constraining warm dark matter with cosmic shear power spectra

We investigate potential constraints from cosmic shear on the dark matter particle mass, assuming all dark matter is made up of light thermal relic particles. Given the theoretical uncertainties involved in making cosmological predictions in such warm dark matter scenarios we use analytical fits to linear warm dark matter power spectra and compare (i) the halo model using a mass function evaluated from these linear power spectra and (ii) an analytical fit to the non-linear evolution of the linear power spectra. We optimistically ignore the competing effect of baryons for this work. We find approach (ii) to be conservative compared to approach (i). We evaluate cosmological constraints using these methods, marginalising over four other cosmological parameters. Using the more conservative method we find that a Euclid-like weak lensing survey together with constraints from the Planck cosmic microwave background mission primary anisotropies could achieve a lower limit on the particle mass of 2.5 keV.Comment: 26 pages, 9 figures, minor changes to match the version accepted for publication in JCA