Related papers: Vapour-liquid phase diagram for an ionic fluid in …
Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…
The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into…
The thermodynamic, dynamic and structural behavior of a water-like system confined in a matrix is analyzed for increasing confining geometries. The liquid is modeled by a two dimensional associating lattice gas model that exhibits density…
A generalized Van der Waals approach is developed for anisotropic fluids in disordered porous media. As the reference system a hard spherocylinder fluid in a disordered porous medium is considered and described in the framework of the…
A simple model for functionalized disordered porous media is proposed and the effects of confinement on self-association, percolation and phase behavior of a fluid of patchy particles are studied. The media is formed by a randomly…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
A sensitive porosity adjoint method (SPAM) for optimizing the topology of fluid machines has been proposed. A sensitivity function with respect to the porosity has been developed. In the first step of the optimization process, porous media…
We consider the equilibrium behavior of fluids imbibed in disordered mesoporous media, including their gas-liquid critical point when present. Our starting points are on the one hand a description of the fluid/solid-matrix system as a…
We explore theoretically the complex dynamics and emergent behaviors of spinning spheres immersed in viscous fluid. The particles are coupled to each-other via the fluid in which they are suspended: each particle disturbs the surrounding…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
Multicanonical ensemble sampling simulations have been performed to calculate the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix generated through diffusion limited cluster aggregation. The study of the system at…
The scaled particle theory is applied to a description of thermodynamic properties of one-dimensional hard rod fluid in disordered porous media. To this end, we extended the SPT2 approach, which had been developed previously. Analytical…
This research focuses on the unique phase behavior of non-spherical patchy colloids in porous environments. Based on the theory of scaled particle (SPT), methods have been refined and applied to analyze the thermodynamic properties of…
Using molecular dynamics simulations we study the slow dynamics of a colloidal fluid annealed within a matrix of obstacles quenched from an equilibrated colloidal fluid. We choose all particles to be of the same size and to interact as hard…
This study investigates three-dimensional, steady-state, and non-Newtonian flows within a very thin porous medium (VTPM). The medium is modeled as a domain confined between two parallel plates and perforated by solid cylinders that connect…
The bulk phase behavior of a fluid is typically altered when the fluid is brought into confinement by the walls of a random porous medium. Inside the porous medium, phase transition points are shifted, or may disappear altogether. A crucial…
The homogeneous partly pinned fluid systems are simple models of a fluid confined in a disordered porous matrix obtained by arresting randomly chosen particles in a one-component bulk fluid or one of the two components of a binary mixture.…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of…