相关论文: Molecular-scale Description of SPAN80 Desorption f…
Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach.…
Poroelastic materials, consisting of a permeable solid matrix infiltrated with fluid, are ubiquitous in natural and engineering contexts. In poroelastic polymer solids, the elastic matrix swells to equilibrium when immersed in a solvent…
Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge model~\cite{blaise,blaise1}.…
We experimentally, numerically and analytically explore the diffusive transport of active colloidal particles with sensory delay, navigating motility landscapes in which the self-propulsion speed depends on space. We show how the transport…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
We study a simple sandpile model of active-absorbing state transitions in which a particle can hop out of a site only if the number of particles at that site is above a certain threshold. We show that the active phase has product measure…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
The Angstrom-scale transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO) membrane, FT-30, using non-equilibrium molecular dynamics…
A simple manner to describe the diffusive relaxation of a colloidal fluid adsorbed in a porous medium is to model the porous medium as a set of spherical particles fixed in space at random positions with prescribed statistical structural…
Responsive poly-N-isopropylacrylamide-based microgels are commonly used as model colloids with soft repulsive interactions. It has been shown that the microgel-microgel interaction in solution can be easily adjusted by varying the…
We extend the Boltzmann equation in the relaxation time approximation to explicitly include transitions between particles forming an interacting mixture. Using the detailed balance condition as well as conditions of energy-momentum and…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
We report dielectric relaxation spectroscopy experiments on two rod-like liquid crystals of the cyanobiphenyl family (5CB and 6CB) confined in tubular nanochannels with 7 nm radius and 340 micrometer length in a monolithic, mesoporous…
The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial…
We introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial…
We investigate the effect of pressure on the carbon dioxide (CO$_{2}$) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniques. In previous works, we have determined the interfacial…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
We study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound water at the interface between the complex…
We study a model for macroions in an electrolyte solution confined by a semipermeable membrane. The membrane finite thickness is considered and both membrane surfaces are uniformly charged. The model explicitly includes electrostatic and…