Related papers: Diffusion of CH$_4$ in amorphous solid water
We study a system of particles which jump on the sites of the interval $[1,L]$ of $\mathbb Z$. The density at the boundaries is kept fixed to simulate the action of mass reservoirs. The evolution depends on two parameters $\lambda'\ge 0$…
We present measurements of the diffusion-limited growth of ice crystals from water vapor at different supersaturation levels in air at a temperature of -15 C. Starting with thin, c-axis ice needle crystals, the subsequent growth…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
We calculated diffusion timescales for Ca, Mg, Fe in hydrogen atmosphere white dwarfs with temperatures between 5000 and 25000 K. With these timescales we determined accretion rates for a sample of 38 DAZ white dwarfs from the recent…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
The dynamics and spectroscopy of the small (H$_2$COO) and large (CH$_3$CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW) and in bulk water are investigated using validated energy…
Whether ice in cold cosmic environments is physically separated from the silicate dust or mixed with individual silicate moieties is not known. However, different grain models give very different compositions and temperatures of grains. The…
In the absence of fractures, methane bubbles in deep-water sediments can be immovably trapped within a porous matrix by surface tension. The dominant mechanism of transfer of gas mass therefore becomes the diffusion of gas molecules through…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is critical for modelling hydrogen storage. The…
Diffusion in an evolving environment is studied by continuos-time Monte Carlo simulations. Diffusion is modelled by continuos-time random walkers on a lattice, in a dynamic environment provided by bubbles between two one-dimensional…
Water ice plays a crucial role throughout the different stages of planetary evolution and is abundant in the Universe. However, its presence and nature in debris discs of exoplanetary systems are not yet strongly established…
Porous sediments in geological systems are exposed to stress by the above-laying mass and consequent compaction, which may be significantly nonuniform across the massif. We derive scaling laws for the compaction of sediments of similar…
Specialized Monte Carlo simulations and the moment free energy (MFE) method are employed to study liquid-gas phase equilibria in size-disperse fluids. The investigation is made subject to the constraint of fixed polydispersity, i.e. the…
The migration of liquids in porous media, such as sand, has been commonly considered at high saturation levels with liquid pathways at pore dimensions. In this letter we reveal a low saturation regime observed in our experiments with…
The existence of strong absorption bands of singly deuterated methane (CH3D) at wavelengths where normal methane (CH4) absorbs comparatively weakly could enable remote measurement of D/H ratios in methane ice on outer solar system bodies.…
We investigate three aspects of aerosol-mediated air-borne viral infection mechanisms on different length and time scales. First, we address the evolution of the size distribution of a non-interacting ensemble of droplets that are subject…