Related papers: Numerical implementation of the multicomponent pot…
In this work we describe a set of Coarse-grained (CG) tools that allow to simulate the uptake of the nanoparticles (NPs) coated with proteins by a lipid bilayer. We describe a CG model to calculate the adsorption energies and the most…
The appropriate design, construction, and operation of carbon capture and storage (CCS) and enhanced oil recovery (EOR) processes require a deep understanding of the resulting phases behavior in hydrocarbons-CO_2 multi-component mixtures…
We present a method for solving the positron diffusion equation in multi-layer systems. Our approach incorporates material-specific implantation profiles, diffusion parameters, and positron affinities. It utilizes a Markov chain approach to…
A non-equilibrium thermodynamics model able to analyze the combined effect of diffusion and adsorption in porous materials is proposed. The model considers the coupled dynamics of the diffusive phase, described by a diffusion type equation,…
A type-I model of non-isothermal multicomponent systems of gases describing mass diffusive and heat conductive phenomena is presented. The derivation of the model and a convergence result among thermomechanical theories in the smooth regime…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
The increasing interest in environmentally friendly gas mixtures for gaseous particle detectors, especially tetrafluoropropene-based gas mixtures for Resistive Plate Chambers (RPCs), has prompted the need for simulating electron transport…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems with interfacial mass. Since the published work is not fully consistent, we provide a rigorous derivation of the local balance equations and…
Optimizing the transient control of gas networks is a highly challenging task. The corresponding model incorporates the combinatorial complexity of determining the settings for the many active elements as well as the non-linear and…
A macroscopic reconstruction is developed to infer iRPC performance using Geant4 observables and one experimental anchor. The Geant4 energy deposition is used to estimate the primary ionization yield, while the efficiency turn-on is modeled…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
In this paper, we propose and validate a two-species Multiscale model for a Poisson-Nernst-Planck (PNP) system, focusing on the correlated motion of positive and negative ions under the influence of a trap. Specifically, we aim to model…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
An open source software package for modelling thermal neutron transport is presented. The code facilitates Monte Carlo-based transport simulations and focuses in the initial release on interactions in both mosaic single crystals as well as…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
The global importance of effective and affordable pesticides to optimise crop yield and to support health of our growing population cannot be understated. But to develop new products or refine existing ones in response to climate and…
We describe and analyze a broad class of mixture models for real-valued multivariate data in which the probability density of observations within each component of the model is represented as an arbitrary combination of basis functions.…
We provide novel probabilistic portrayals of two multivariate models designed to handle zero-inflation in count-compositional data. We develop a new unifying framework that represents both as finite mixture distributions. One of these…
Model-based clustering is a technique widely used to group a collection of units into mutually exclusive groups. There are, however, situations in which an observation could in principle belong to more than one cluster. In the context of…
Water is usually the main component of ice mantles, which cover the cores of dust grains in cold portions of dense interstellar clouds. When molecular hydrogen is adsorbed onto an icy mantle through physisorption, a common assumption in…