Related papers: Numerical implementation of the multicomponent pot…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…
The complex refractive index m=n+ik of a particle is an intrinsic property which cannot be directly measured, it must be inferred from its extrinsic properties such as the scattering and absorption cross-sections. Bohren and Huffman called…
Accurate diagnostics of the combustor region of ramjet engines can improve engine design and create benchmarks for computational fluid dynamics models. Previous works demonstrate that dual frequency comb spectroscopy can provide low…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
We propose and develop a novel and effective perfect sampling methodology for simulating from posteriors corresponding to mixtures with either known (fixed) or unknown number of components. For the latter we consider the Dirichlet…
Determining the adsorption isotherms is an issue of significant importance in preparative chromatography. A modern technique for estimating adsorption isotherms is to solve an inverse problem so that the simulated batch separation coincides…
We present a PyTorch-powered implementation of the emulator-based component analysis used for ill-posed numerical non-linear inverse problems, where an approximate emulator for the forward problem is known. This emulator may be a numerical…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
Many molecules observed in the interstellar medium are thought to result from thermal desorption of ices. Parameters such as desorption energy and pre-exponential frequency factor are essential to describe the desorption of molecules.…
The parent paper to this Addendum describes the optimisation theory on which VPFIT, a non-linear least-squares program for modelling absorption spectra, is based. In that paper, we show that Voigt function derivatives can be calculated…
The accurate and robust simulation of transcritical real-fluid flows is crucial for many engineering applications. Diffused interface methods are frequently employed and several numerical schemes have been developed for simulating…
A numerical algorithm for solving mantle convection problems with strongly variable viscosity is presented. Equations for conservation of mass and momentum for highly viscous and incompressible fluids are solved iteratively by a multigrid…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
We consider the compressible Euler equations with potential temperature transport, a system widely used in atmospheric modelling to describe adiabatic, inviscid flows. In the low Mach number regime, the equations become stiff and pose…
We present a theoretical model for the description of the adsorption kinetics of globular proteins onto charged core-shell microgel particles based on Dynamic Density Functional Theory (DDFT). This model builds on a previous description of…