Related papers: Hydrophobic interactions with coarse-grained model…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
A series of phase diagrams is obtained for a smooth pair-potential with an outer well and a repulsive inner shoulder. Condensed phase coexistence curves are located using free-energy calculations. Liquid-vapour equilibria are obtained with…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
A numerical model is proposed to simulate the adhesion, compression, and subsequent detachment of a micro-liter droplet from a superhydrophobic surface composed of chemically homogeneous pillars arranged in a periodic fashion, replicating a…
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…
Modeling flow in geosystems with natural fault is a challenging problem due to low permeability of fault compared to its surrounding porous media. One way to predict the behavior of the flow while taking the effects of fault into account is…
Multiphase flows are characterized by sharp moving interfaces, separating different fluids or phases. In many cases the dynamics of the interface determines the behavior of the flow. In a coarse, or reduced order model, it may therefore be…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
The study of wetting phenomena is of great interest due to the multifaceted technological applications of hydrophobic and hydrophilic surfaces. The theoretical approaches proposed by Wenzel and later by Cassie and Baxter to describe the…
In this paper, we consider the flow of an incompressible fluid in a deformable porous solid. We present a mathematical model using the framework offered by the theory of interacting continua. In its most general form, this framework…
We have studied by Molecular Dynamics computer simulations the dynamics of water confined in ionic surfactants phases, ranging from well ordered lamellar structures to micelles at low and high water loading, respectively. We have analysed…
As a common view the hydrophobic association between molecular-scale binding partners is supposed to be dominantly driven by entropy. Recent calorimetric experiments and computer simulations heavily challenge this established paradigm by…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
We construct a coarse-grained effective two-dimensional (2d) hydrodynamic theory as a theoretical model for a coupled system of a fluid membrane and a thin layer of a polar active fluid in its ordered state that is anchored to the membrane.…
A method of construction of decomposition of correlation functions of developed turbulence in a compressible fluid on Mach number {\em Ma} is generalized now for a model of stochastic magnetic hydrodynamics. With the help of the field…
Motivated by a number of recent experimental and computational studies of the dynamics of fluids plunged in quenched-disordered external fields, we report on a theoretical investigation of this topic within the framework of the…
Filtered budgets for anelastic turbulence and a general expression of the turbulent sensible heat flux are derived for a multicomponent fluid with an arbitrary equation of state. A family of subgrid-scale closures is then found under the…
The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by…
A two-phase model and its application to wavefields numerical simulation are discussed in the context of modeling of compressible fluid flows in elastic porous media. The derivation of the model is based on a theory of thermodynamically…