Related papers: Numerical implementation of the multicomponent pot…
We show that an arbitrary spatial distribution of complex refractive index inside an object can be exactly represented as a sum of two "monomorphous" complex distributions, i.e. the distributions with the ratios of the real part to the…
Simulations of electrochemical double layer capacitors based on porous carbon electrodes, energy storage systems which accumulate and release energy through reversible ion adsorption at electrode/electrolyte interfaces, are often performed…
The prediction of protein interactions (CPIs) is crucial for the in-silico screening step in drug discovery. Recently, many end-to-end representation learning methods using deep neural networks have achieved significantly better performance…
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they…
Mixture models are widely used to fit complex and multimodal datasets. In this paper we study mixtures with high dimensional sparse latent parameter vectors and consider the problem of support recovery of those vectors. While parameter…
Based on a newly developed contact-density chain-growth algorithm, we have simulated a nongrafted peptide in the vicinity of different attractive substrates. We analyzed the specificity of the peptide adsorption by focussing on the…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
We present a probabilistic approach for the study of systems with exclusions, in the regime traditionally studied via cluster-expansion methods. In this paper we focus on its application for the gases of Peierls contours found in the study…
We present an optimal transport approach for mesh adaptivity and shock capturing of compressible flows. Shock capturing is based on a viscosity regularization of the governing equations by introducing an artificial viscosity field as…
This paper investigates the application of mesh adaptation techniques in the Non-Ideal Compressible Fluid Dynamic (NICFD) regime, a region near the vapor-liquid saturation curve where the flow behavior significantly departs from the ideal…
We present a procedure for the determination of the interaction potential from the knowledge of the radial pair distribution function. The method, realized inside an inverse Monte Carlo simulation scheme, is based on the application of the…
A hybrid sharp-interface immersed-boundary/front-tracking (IB/FT) method is developed for interface-resolved simulation of evaporating droplets in incompressible multiphase flows. A one-field formulation is used to solve the flow, species…
This paper is on the construction of structure-preserving, online-efficient reduced models for the barotropic Euler equations with a friction term on networks. The nonlinear flow problem finds broad application in the context of gas…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
This work extends previous 1D irreversible port-Hamiltonian system (IPHS) formulations to boundary-controlled ND distributed parameter systems describing conduction-diffusion fluid phenomena. Within a unified and thermodynamically…
We investigate two common numerical techniques for integrating reversible moist processes in atmospheric flows in the context of solving the fully compressible Euler equations. The first is a one-step, coupled technique based on using…
An efficient compositional framework is developed for simulation of CO2 storage in saline aquifers during a full-cycle injection, migration and post-migration processes. Essential trapping mechanisms, including structural, dissolution, and…
Inversion methodology has been used to obtain, from multi-layer soil probes records, a complete soil parametrisation, namely water retention curve, unsaturated conductivity curve and bulk density at 4 depths. The approach integrates water…
We present a physical formulation, and a numerical algorithm, based on a class of general order parameters for simulating the motion of a mixture of $N$ ($N\geqslant 2$) immiscible incompressible fluids with given densities, dynamic…
Using a combination of molecular dynamics simulations and fundamental statistical mechanics, we analyze the position and velocity distribution of a trapped ion immersed in two ideal gases at differing temperatures. Such a system has been…