Related papers: Fluid-fluid phase behaviour in the explicit solven…
Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases and their transition kinetics in situ remains challenging.…
The weakly compressible smoothed particle hydrodynamics (WCSPH) method has been employed to simulate various physical phenomena involving fluids and solids. Various methods have been proposed to implement the solid wall, inlet/outlet, and…
Many-body interactions can play a relevant role in water properties. Here we study by Monte Carlo simulations a coarse-grained model for bulk water that includes many-body interactions associated to water cooperativity. The model is…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
A known `sticky-hard-sphere' model, defined starting from a hard-sphere-Yukawa potential and taking the limit of infinite amplitude and vanishing range with their product remaining constant, is shown to be ill-defined. This is because its…
The chromosphere is a partially ionized layer of the solar atmosphere, the transition between the photosphere where the gas is almost neutral and the fully ionized corona. As the collisional coupling between neutral and charged particles…
In this paper, we describe a soil-fluid-structure interaction model that combines soil mechanics (saturated sediments), fluid mechanics (seawater or air), and solid mechanics (structures). The formulation combines the Material Point Method,…
A high-fidelity simulation of the shock/transitional boundary layer interaction caused by a 15-degrees axisymmetrical compression ramp is performed at a freestream Mach number of 5 and a transitional Reynolds number. The inlet of the…
We determine the phase diagram of mixtures of spherical colloids and neutral nonadsorbing polymers in the thermal crossover region between the $\theta$ point and the good-solvent regime. We use the generalized free-volume theory (GFVT),…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…
An extension of the Asakura-Oosawa-Vrij model of hard sphere colloids and non-adsorbing polymers, that takes polymer non-ideality into account through a repulsive stepfunction pair potential between polymers, is studied with grand canonical…
We study diffusion of hardcore particles on a one dimensional periodic lattice subjected to a constraint that the separation between any two consecutive particles does not increase beyond a fixed value $(n+1);$ initial separation larger…
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
In the present paper the gas, liquid and solid phases made of structureless particles, are visited to the light of the quantum stochastic hydrodynamic analogy (SQHA). The SQHA shows that the open quantum mechanical behavior is maintained on…
The interacting lattice gas model is used to simulate fluid flow through an open percolating porous medium with the fluid entering at the source-end and leaving from the opposite end. The shape of the steady-state concentration profile and…
The Mean Spherical Approximation (MSA) is a commonly-used thermodynamic theory for computing the energetics of ions in the primitive model (i.e., charged hard-sphere ions in a background dielectric). For the excess chemical potential,…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…