1,721,142 research outputs found
Multiscale simulation of water flow through laboratory-scale nanotube membranes
No full textThis data folder contains the output data from all molecular dynamics simulations carried out in this paper
Coupling heterogeneous continuum-particle fields to simulate non-isothermal microscale gas flows
No full textThis data folder contains the direct simulation Monte Carlo (DSMC) case directories and data generated from multiscale and full-DSMC simulations.The DSMC simulations use the standard folder and file format of OpenFOAM; see www.openfoam.org for more information on how cases are setup, how to use the dictionaries (i.e. the input files) etc.
Formats in this data-share folder:
* .sh linux execution scripts
* .mat, .m matlab files
* .eps images
* .gp gnuplot batch scripts (for producing images)
All other files (including those that do not contain an extension) are text files and can be viewed using standard text editors.
The zip file 'HighSpeedCouette.zip' contains data for the section of the paper: "1D validation: high-speed micro Couette flow" in the following folders:
* Full DSMC validation case: FullDSMCCouette
* Multiscale simulations: Pi=2 Pi=3 Pi=4
* Gnuplot post-processing scripts: GnuplotPostProc_Combined
The zip file 'TwoDimensionalCrack.zip' contains data for the section of the paper: "2D validation: flow through a microscale crack-type geometry" in the following folders/files:
* Full DSMC validation case: FullDSMCCrackTempGradX.zip
* Multiscale simulation (subdomain cases and matlab scripts): Kn1_crackProblemTempGradXBulk
* Gnuplot post-processing scripts: GnuplotPostProc.zip
* Back-up storage of data array elements produced by matlab scripts for the multiscale simulation: matlabScript
Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation
No full textThis data is obtained by molecular dynamics simulations that are employed to study the wetting and evaporation of salt water nano droplets on platinum surfaces. The data also contains a second simulation system of a thin salt water film on a platinum surface, which is used to calculate the various surface tensions and verify the increase in the contact angle of salt water droplets with salt concentration.The .xmol format is an XYZ file format which is used by VMD (Visual Molecular Dynamics)
Interfacial adsorption kinetics of methane in microporous kerogen
No full textThis data folder contains the LAMMPS input files for running the molecular dynamics (MD) simulations in the paper Wang R., Datta S., Li J., Al-Afnan S. F.K., Gibelli L., Borg. M.K., 'Interfacial adsorption kinetics of methane in microporous kerogen.' Langmuir (in submission). It also contains the raw MD data for the adsorption simulations carried out on 6 different kerogen types
A far-field boundary condition for measuring drag force on micro/nano particles
No full textPredicting the flow around airborne particles smaller than 1 µm is challenging because the flow is rarefied and occurs at very low Reynolds numbers, requiring the Boltzmann equation to be solved using the computationally expensive Direct Simulation Monte Carlo (DSMC) method. In this work, we propose a boundary condition based on the far-field solution of the Stokes equations, allowing accurate drag force predictions using much smaller DSMC domains. This reduces computational cost by up to three orders of magnitude and enables the first tractable calculations for arbitrary-shaped 3D particles in the transition regime. This folder contains the data for reproducing the figures in the article mentioned above, including the non-dimensionalised drag forces and percentage error for two shaped particles with increasing domain size, using the conventional approach and our Stokeslet-corrected boundary condition
Acoustothermal atomization of water nanofilms
No full textThis data folder contains the output data from all molecular dynamics simulations carried
out in this paper: Pillai et al. https://doi.org/10.1103/PhysRevLett.121.104502
Forced Oscillation Dynamics of Surface Nanobubbles
No full textThis data set provides the molecular dynamics simulation results and template LAMMPS setup cases for the research we present in the paper accepted by the Journal of Chemical Physics under the same title as this data set
Impact of random nanoscale roughness on gas scattering dynamics
No full textIn this work, we develop a scattering kernel for surfaces having nanoscale roughness that distinctly characterises the two major types of interactions between gas molecules and rough surfaces, namely (a) the weak perturbations arising from the thermal motion of wall atoms, essentially gas–phonon collisions, which are captured by the well-established Cercignani–Lampis model, and (b) the hard collisions owing to the irregularities of the rough, static potential energy surface, which are generally described by the fully diffuse model. Drawing an analogy between wave–surface and gas–surface scattering, a pseudo Debye–Waller factor is incorporated into modelling as a weighting coefficient to allow the transition between smooth and rough surface conditions. The proposed scattering kernel is validated through high-fidelity molecular dynamics simulations that are performed for systems with varying roughness, temperature, and gas-surface combinations. The results indicate that the model well captures the scattering dynamics of gas molecular beams impinging on surfaces at different velocities, specifically for the accommodation coefficients and reflection patterns. Additionally, it accurately predicts macroscopic quantities such as velocity slip and temperature jumps across the range of tested conditions. The dataset contains molecular dynamics LAMMPS files and post-processing scripts to reproduce results from this work
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