Related papers: Numerical implementation of the multicomponent pot…
We describe the method allowing quantitative interpretation of absorptive images of mixtures of BEC and thermal atoms which reduces possible systematic errors associated with evaluation of the contribution of each fraction. By using known…
We develop a mathematical model for adsorption based on averaging the flow around, and diffusion inside, adsorbent particles in a column. The model involves three coupled partial differential equations for the contaminant concentration both…
We propose a method to approximate the distribution of robot configurations satisfying multiple objectives. Our approach uses variational inference, a popular method in Bayesian computation, which has several advantages over sampling-based…
This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indicate that the adsorption of both fluids is highly dependent…
We introduce a new and general continuum thermodynamic framework for the mathematical analysis and computation of adsorption on dynamic interfaces. To the best of our knowledge, there is no formulation available that accounts for the…
The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
This paper presents a novel particle method to compute strongly coupled incompressible fluid and rigid bodies. The method adopts a velocity-based formulation and utilizes the linear complementarity problem for the incompressibility…
We report an exact analytical solution of so-called positron diffusion trapping model. This model have been widely used for the treatment of the experimental data for defect profiling of the adjoin surface layer using the variable energy…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
A simple algorithm is described to sample permutations of identical particles in Path Integral Monte Carlo (PIMC) simulations of continuum many-body systems. The sampling strategy illustrated here is fairly general, and can be easily…
We present a compositional compressible two-phase, liquid and gas, flow model for numerical simulations of hydrogen migration in deep geological radioactive waste repository. This model includes capillary effects and the gas diffusivity.…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces, using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and…
We consider a model for flow of liquid and gas in a pipe. We assume that the gas is ideal and that the liquid is incompressible. Under this assumption the resulting equations, expressing conservation of mass and momentum, splits into two…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
Multicomponent relativistic fluids have been studied for decades. However, simulating the dynamics of the particles and fluids in such a mixture has been a challenge due to the fact that such simulations are computationally expensive in…