Related papers: Hydration of methanol in water. A DFT-based molecu…
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.…
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…
An extensive series of neutron diffraction experiments and molecular dynamics simulations has shown that mixtures of methanol and water exhibit extended structures in solution despite the components being fully miscible in all proportions.…
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…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…
We have investigated the hydrogen-bonded structures in liquid methanol and a 7:3 mole fraction aqueous solution using classical Molecular Dynamics simulations at 298K and ambient pressure. We find that, in contrast to recent predictions…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
Results of systematic molecular dynamics studies of ethanol-water mixtures, over the entire concentration range, were reported previously to agree with experimental X-ray diffraction data. These simulated systems are analyzed in this work…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
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…
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…
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…
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…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
The formation and decomposition of methane hydrates, particularly in porous media such as subsea sediments, have attracted significant research interest due to their implications for energy production, storage, and safety in deep-sea…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…