Related papers: Ab initio molecular dynamics study of liquid metha…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
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 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…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
We utilized the momentum transfer(Q)-dependence of Quasi-Elastic Neutron Scattering (QENS) to reveal the dynamics of water and ethanol confined in Graphene Oxide (GO) powder or membranes at different temperatures and in different…
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…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
In this work, analytical solutions were derived (for any methanol oxidation reaction order) for the profiles of methanol concentration and proton current density by assuming diffusion mass transport mechanism, Tafel kinetics, and fast…
Liquid-liquid phase separation has emerged as a fundamental mechanism underlying intracellular organization, with evidence for it being reported in numerous different systems. However, there is a growing concern regarding the lack of…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
The metallic regime of the hydrogen plasma is studied by ab initio Molecular Dynamics simulations, for classical protons and fully degenerate electrons, in the strong coupling regime of the protons. The breakdown of linear screening…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…
In this article, we study the spreading of droplets of density-matched granular suspensions on the surface of a solid. Bidispersity of the particle size distribution enriches the conclusions drawn from monodisperse experiments by…
We provide the first evidence that the puzzling dielectric Debye process observed in mono-alcohols is coupled to density fluctuations. The results open up for an explanation of the Debye process within the framework of conventional…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
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,…
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…
The fundamental understanding of friction of liquids on solid surfaces remains one of the key knowledge gaps in the transport of fluids. While the standard perspective emphasizes the role of wettability and commensurability, recent works…