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The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Fluid-solid reactions exist in many chemical and metallurgical process industries. Several models describe these reactions such as volume reaction model, grain model, random pore model and nucleation model. These models give two nonlinear…
Simulating chemical reaction networks is often computationally demanding, in particular due to stiffness. We propose a novel simulation scheme where long runs are not simulated as a whole but assembled from shorter precomputed segments of…
Blood flow, dam or ship construction and numerous other problems in biomedical and general engineering involve incompressible flows interacting with elastic structures. Such interactions heavily influence the deformation and stress states…
In this paper we derive a class of thermodynamically consistent diffuse-interface mixture models of incompressible multicomponent fluids. The class of mixture models is fully compatible with the continuum theory of mixtures. The resulting…
We present a general simulation approach for incompressible fluid--structure interactions in a fully Eulerian framework using the reference map technique (RMT). The approach is suitable for modeling one or more rigid or finitely-deformable…
This paper introduces the recent release v3.1a of BRTSim (BioReactive Transport Simulator), a general-purpose multiphase and multi-species liquid, gas and heat flow solver for reaction-advection-dispersion processes in porous and non-porous…
A substantial number of algorithms exists for the simulation of moving particles suspended in fluids. However, finding the best method to address a particular physical problem is often highly non-trivial and depends on the properties of the…
The paper deals with analysis of a model of a multi-component fluid admitting chemical reactions. The flow is considered in the incompressible regime. The main result shows global existence of regular solutions under assumption of suitable…
We investigate the existence of weak solutions to a multi-component system, consisting of compressible chemically reacting components, coupled with the compressible Stokes equation for the velocity. Specifically, we consider the case of…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
We explore the use of field solvers as approximations of classical Vlasov-Poisson systems. This correspondence is investigated in both electrostatic and gravitational contexts. We demonstrate the ability of field solvers to be excellent…
In this paper, an exact smooth solution for the equations modeling the bedload transport of sediment in Shallow Water is presented. This solution is valid for a large family of sedimentation laws which are widely used in erosion modeling…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
High-speed chemically active flows present significant computational challenges due to their disparate space and time scales, where stiff chemistry often dominates simulation time. While modern supercomputing scientific codes achieve…
New diffuse interface and sharp interface models for soluble and insoluble surfactants fulfilling energy inequalities are introduced. We discuss their relation with the help of asymptotic analysis and present an existence result for a…
The diffuse medium in and around galaxies can exist in a multi-phase state: small, cold gas clouds contributing significantly to the total mass embedded in pressure equilibrium with a hotter, more diffuse volume-filling component. Modeling…