Related papers: Molecular Structuring and Percolation Transition i…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
Biological processes like the sequestration of Superoxide Dismutase 1 (SOD1) into biomolecular condensates such as FUS and stress granules are essential to understanding disease mechanisms, including amyotrophic lateral sclerosis (ALS). Our…
Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…
The structure of the transient layer at the interface between air and the aqueous solution of silica nanoparticles with the size distribution of particles that has been determined from small-angle scattering has been studied by the X-ray…
In this study for the first time, polymeric nanofiltration membranes based on polyethersulfone (PES) polymer were surface-modified by using a diamond-like carbon (DLC) nanostructure coating layer. The effect of this coating on the…
We present the results of molecular dynamics simulations of SPC/E water confined in a realistic model of a silica pore. The single-particle dynamics have been studied at ambient temperature for different hydration levels. The confinement…
The separation of liquid mixture has been studied for a long time. Separation proceeds based on the difference in physical properties including pore size and electrostatic interaction. Therefore, there are many difficulties in separation of…
Five parameters of a model of a polymer electrolyte membrane fuel cell cathode (the porosity of the gas diffusion layer, the porosity of the catalyst layer, the exchange current density of the oxygen reduction reaction, the effective ionic…
The understanding of water transport in graphene oxide (GO) membranes stands out as a major theoretical problem in graphene research. Notwithstanding the intense efforts devoted to the subject in the recent years, a consolidated picture of…
Methane hydrate nucleation under nanoconfinement remains poorly understood due to the complex interplay between geometric restriction and molecular ordering. Here, we investigate the structural organization of water-methane systems confined…
The influence of the partial charge distribution obtained from quantum mechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- and first excited state on the time-dependent Stokes shift is studied via molecular dynamics…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
In this paper, we study a hydrodynamic phase-field system modeling the deformation of functionalized membranes in incompressible viscous fluids. The governing PDE system consists of the Navier-Stokes equations coupled with a convective…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
We present results of numerical and experimental investigation of the electric breakage of a cellular material in pulsed electric fields (PEF). The numerical model simulates the conductive properties of a cellular material by a…
An ideal proton exchange membrane should only permeate protons and be leak tight for fuels. Graphene is impermeable to water and poorly conducting to protons. Here, we chemically functionalized monolayer graphene to install sulfophenylated…
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SCN$^-$ anions as the reporter) and THz spectroscopy.…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…