Related papers: How Machine Learning Predicts Fluid Densities unde…
We study by Monte Carlo simulations a coarse-grained model of a water layer confined in a fixed disordered matrix of hydrophobic nanoparticles at different particle concentrations c. For c=0 (bulk water) we find a first order liquid-liquid…
Polymer solutions subject to pressure driven flow and in nanoscale slit pores are systematically investigated using the dissipative particle dynamics approach. We investigated the effect of molecular weight, polymer concentration and flow…
Evaluating the mechanical response of fiber-reinforced composites can be extremely time consuming and expensive. Machine learning (ML) techniques offer a means for faster predictions via models trained on existing input-output pairs and…
Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their…
How the geometry of nano-sized confinement affects dynamics of biomaterials is interesting yet poorly understood. An elucidation of structural details upon nano-sized confinement may benefit manufacturing pharmaceuticals in biomaterial…
Permeability is a central concept in the macroscopic description of flow through porous media, with applications spanning from oil recovery to hydrology. Traditional methods for determining the permeability tensor involving flow simulations…
We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the…
The shift in water security demands improvements in alternative solutions such as saltwater desalination. One of the most efficient technologies in this scope is the reverse osmosis systems, a technology based on a membrane separation…
Hydrofluoroolefins are considered the most promising next-generation refrigerants due to their extremely low global warming potential values, which can effectively mitigate the global warming effect. However, the lack of reliable…
Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…
Living organisms rely on molecular networks, such as gene circuits and signaling pathways, for information processing and robust decision-making in crowded, noisy environments. Recent advances show that interacting biomolecules…
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…
A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
Simulating abundances of stable water isotopologues, i.e. molecules differing in their isotopic composition, within climate models allows for comparisons with proxy data and, thus, for testing hypotheses about past climate and validating…
Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…
We consider non-spherical rigid body particles in an incompressible fluid in the regime where the particles are too large to assume that they are simply transported with the fluid without back-coupling and where the particles are also too…
Large scale molecular dynamics simulations are used to investigate the structural and dynamical modifications of supercooled water when confined inside an hydrophilic nanopore. We then investigate the evolution of the auto-organization of…
Water inside a nanocapillary becomes ordered, resulting in unconventional behavior. A profound enhancement of water flow inside nanometer thin capillaries made of graphene has been observed [B. Radha et.al., Nature (London) 538, 222…
The rheology of pressure-driven flows of two-dimensional dense monodisperse emulsions in neutral wetting microchannels is investigated by means of mesoscopic lattice simulations, capable of handling large collections of droplets, in the…