Related papers: Numerical implementation of the multicomponent pot…
In contrast with most Monte Carlo integration algorithms, which are used to estimate ratios, the replica gas identities recently introduced by Adib enable the estimation of absolute integrals and partition functions using multiple copies of…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
We present a thermodynamically consistent mesoscopic model of protein adsorption at liquid-solid interfaces. First describing the equilibrium state under varying protein concentration of the solution and binding conditions, we predict a…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
We describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural network (PIP-NN) approach is utilized to…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
A mathematical model is developed to describe column adsorption when the contaminant constitutes a significant amount of the fluid. This requires modelling the variation of pressure and velocity, in addition to the usual…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
The paper presents results of numerical experiments performed to evaluate the effective viscosity of a fluid-proppant mixture, used in hydraulic fracturing. The results, obtained by two complimenting methods (the particle dynamics and the…
A phenomenological model has been developed for hydrogen absorption in niobium. The model has 9 free parameters that have a physical basis. The model provides an excellent fit to the highly accurate isotherm data by Veleckis et al. and has…
A method for estimating the relative content of crystalline phases of a multiphase sample, based on probabilistic analysis of the intensities of the diffraction pattern reflexes, has been developed. The method is based on the introduction…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Atmosphere modelling applications become increasingly memory-bound due to the inconsistent development rates between processor speeds and memory bandwidth. In this study, we mitigate memory bottlenecks and reduce the computational load of…
We report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show that all methane sites are equivalent, while carbon dioxide…
The NTMpy code package allows for simulating the one-dimensional thermal response of multilayer samples after optical excitation, as in a typical pump-probe experiment. Several Python routines are combined and optimized to solve coupled…
We consider in this contribution a simplified idealized one-dimensional model in a nuclear core reactor coupling the diffusion equation on the neutron flux withthe enthalpy equation for the water which collects the heat produced by this…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
Accurate and efficient prediction of multicomponent adsorption equilibria across pressures, temperatures, and compositions remain a central challenge for designing energy-efficient adsorption-based separation processes. Traditional…
A method is proposed to approximate the unlimited subcritical set of Mayer`s reducible cluster integrals (i.e., the power coefficients of the known virial expansions for pressure and density in powers of activity) on the basis of…