Related papers: Methanol-water solutions: a bi-percolating liquid …
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Efficient and sustainable techniques for separating water-methanol mixtures are in high demand in the industry. Recent studies have revealed that membranes and 2D materials could achieve such separation. In our research, we explore the…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
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…
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…
Methanol is an amphiphilic solute whose aqueous solutions exhibit distinctive physical properties. The volume change upon mixing, for example, is negative across the entire composition range, indicating strong association. We explore the…
It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…
Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the…
Water-alcohol mixtures exhibit many abnormal physicochemical properties, the origins of which remain controversial. Here we use transmission electron microscopy (TEM), nanoparticle tracking analysis (NTA), and atomic force microscopy (AFM)…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
Cononsolvency is a phenomenon for which the solubility of a macromolecule decreases or even vanishes in the mixture of two good solvents. Although it has been widely applied in physicochemical, green chemical and pharmaceutical industry,…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
The advent of liquid $\mu$-jet setups as proposed by Faubel and Winter in conjunction with X-ray Photoemission Spectroscopy (XPS) has opened up a large variety of experimental possibilities in the field of atomic and molecular physics. In…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
We present a neutron scattering analysis of the density and the static structure factor of confined methanol at various temperatures. Confinement is performed in the cylindrical pores of MCM-41 silicates with pore diameters D=24 angstrom…