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Membrane ultrafiltration (UF) is a pressure driven process allowing for the separation and enrichment of protein solutions and dispersions of nanosized microgel particles. The permeate flux and the near-membrane concentration-polarization…
Ion exchange processes between an ion reservoir and a solid matrix are modeled under the assumption that near interface volumes reach equilibrium in a much faster time than the overall ion exchange process time while, in the bulk of the…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
We develop a general theory for active viscoelastic materials made of polar filaments. This theory is motivated by the dynamics of the cytoskeleton. The continuous consumption of a fuel generates a non equilibrium state characterized by the…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…
The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…
We explore the possibility of describing the main transport properties of a granular gas by means of a model consisting of elastic hard spheres under the action of a drag force that mimics the inelastic cooling of the granular gas. Direct…
We study the non-equilibrium dynamics of lipid membranes with proteins that actively pump ions across the membrane. We find that the activity leads to a fluctuating force distribution due to electrostatic interactions arising from variation…
Evidence from experimental studies shows that oscillations due to electro-mechanical coupling can be generated spontaneously in smooth muscle cells. Such cellular dynamics are known as \textit{pacemaker dynamics}. In this article we address…
This paper deals with the analysis of qualitative properties involved in the dynamics of Keller-Segel type systems in which the diffusion mechanisms of the cells are driven by porous-media flux-saturated phenomena. We study the…
We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate that the equilibrium sampling of a single explicit coarse-grained charged polymer…
Laminar MoS2 membranes show outstanding potential for practical applications in energy conversion/storage, sensing, and as nanofluidic devices. For water purification technologies, MoS2 membranes can form abundant nanocapillaries from…
We present a Ginzburg-Landau theory of ion-induced nucleation in a gas phase of polar one-component fluids, where a liquid droplet grows with an ion at its center. By calculating the density profile around an ion, we show that the solvation…
We propose and analyze a mathematical model of the mechanics of gels, consisting of the laws of balance of mass and linear momentum. We consider a gel to be an immiscible and incompressible mixture of a nonlinearly elastic polymer and a…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Using the theory of elasticity of polymer gels we show that large-scale cross-link density patterns written into the structure of the network in the melt state, can be revealed upon swelling by monitoring the monomer density patterns. We…
We have developed a molecular mean-field theory -- fourth-order Poisson-Nernst-Planck-Bikerman theory -- for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with…
Magnetic separation has emerged as an eco-friendly and sustainable technique with applications in water purification, chemical separation, biochemical, medical, and mining. In this study, we present, a combined experimental and theoretical…
A two-dimensional fluid model is used to investigate the electron heating dynamics and the production of neutral species in a capacitively coupled radio-frequency micro atmospheric pressure helium plasma jet -- specifically the COST jet --…