Now showing items 1-16 of 16
Electrowetting controls the deposit patterns of evaporated salt water nanodroplets
This data folder contains the molecular dynamics simulations (cases and output results). This data folder has been divided into two subfolders, according to the outline of the main results section in the paper, i.e.: ...
Mechanical properties of pristine and nanoporous graphene
This data folder contains the molecular dynamics (MD) case directories and data generated from graphene simulations.
An evaluation of noise reduction algorithms for particle-based fluid simulations in multi-scale applications
This dataset contains data from reported molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations. Results and system files are grouped into subfolders corresponding to the following cases: * ...
Acoustothermal atomization of water nanofilms
This 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 .
A critical assessment of the line tension determined by the modied Young's equation
This dataset contains the output data (e.g. contact angle, contact base radius) from all molecular dynamics simulations of water nanodroplets carried out on different surfaces.
This dataset contains a deca-alanine trajectory analysed in paper "Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems" by Trstanova et.al. 2019. The trajectory was obtained using an ...
Droplet Coalescence is Initiated by Thermal Motion
This data folder contains LAMMPS input files for molecular dynamics (MD) simulations and post-processing codes used in the study: Perumanath et al. https://journals.aps.org/prl/accepted/f6070Y62F8b1396f66d06f366e35c46518e21059e .
Liquid slip over gas nanofilms
This dataset contains data from reported Molecular Dynamics (MD) simulations of shear-driven liquid flow over an infinite gas nanofilm covering a solid surface. Four computationally expensive simulations are considered, ...
Multiscale simulation of water flow through laboratory-scale nanotube membranes
This data folder contains the output data from all molecular dynamics simulations carried out in this paper.
Raw data for Barium Polyhydride
Dataset relating to "Synthesis of Weaire-Phelan Barium Polyhydride". By combining pressures up to 50 GPa and temperatures of 1200 K, we synthesize the novel barium hydride, Ba8H46, stable down to 27 GPa. We use Raman ...
Shock-induced collapse of surface nanobubbles
This dataset contains all the initial molecular configurations required to run some of the LAMMPS molecular dynamics simulations of shock induced collapse of nanobubbles that we present in our paper.
Untangling the physics of water transport in boron nitride nanotubes
LAMMPS data file and input script required to setup and run simulations carried out in the paper: Mistry, Pillai, Mattia and Borg, 'Untangling the physics of water transport in boron nitride nanotubes', Nanoscale.
Impact of surface nanostructure and wettability on interfacial ice physics
LAMMPS data file and input script required to setup and run simulations carried out in the paper: Nikiforidis, Datta, Borg and Pillai, 'Impact of surface nanostructure and wettability on interfacial ice physics', Journal ...
Methane scattering on porous kerogen surfaces and its impact on mesopore transport in shale
This data folder contains the normalised mass flow rates measurements obtained using the different scattering kernels, the initialisation files for generating the realistic kerogen surface, and the LAMMPS input files for ...
Interfacial adsorption kinetics of methane in microporous kerogen
This 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 ...
Contaminant Removal from Nature’s Self-Cleaning Surfaces
This dataset contains molecular dynamics LAMMPS set-up files for simulating droplets removing contamination particles on highly wetting surfaces, such as those on nature's cicada wings or lotus leaves. It relates to the ...