Related papers: Temperature dependent dynamics in water-ethanol li…
The evaporation coefficients of water in air and nitrogen were found as a function of temperature, by studying the evaporation of pure water droplet. The droplet was levitated in an electrodynamic trap placed in a climatic chamber…
The evaporation of a binary sessile ethanol-water droplet on an inclined substrate is studied experimentally just below the critical sliding angles for different substrate temperatures. A customized goniometer equipped with a CMOS camera…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
The nature of mobility of ions and water molecules in dilute aqueous solutions of electrolytes (at most fifteen water molecules per ion) is investigated. It is shown that the behavior of the mobility coefficients of water molecules and…
We used modified Arrhenius approximations to analyze the known temperature dependences (TDs) of water microstructure parameters and its dynamic characteristics. The analysis of activation energies showed a significant difference in the…
The efficient mixing of fluids is key in many applications, such as chemical reactions and nanoparticle precipitation. Detailed experimental measurements of the mixing dynamics are however difficult to obtain, and so predictive numerical…
Ethanol is a common protein crystallization agent, precipitant, and denaturant, but also alters the dielectric properties of solutions. While ethanol-induced unfolding is largely ascribed to its hydrophobic parts, its effect on protein…
The dynamics of thin volatile droplets comprising of binary mixtures deposited on a heated substrate are investigated. Using lubrication theory, we develop a novel one-sided model to predict the spreading and retraction of an evaporating…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Canonical ensemble molecular dynamics simulations of liquid methanol, modeled using a rigid-body, pair-additive potential, are used to compute static distributions and temporal correlations of tagged molecule potential energies as a means…
An analysis of the values and signs of the activation energies of temperature dependences (TDs) of the self-diffusion coefficient (D) and dynamic viscosity ({\eta}) in the range from 0 {\deg}C to 100 {\deg}C confirmed that the molecular…
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
Hyperconjugation is a basic conception of chemistry. Its straightforward effect is exhibited by the spatial delocalization characteristics of the electron density distributions or wavefunctions. Such effects on the electron wavefunctions of…
With gradual temperature increase in premelting regions of solid phase of methanol and high pressure phase of ethanol, and using novel procedure of separation of electrode polarization effects, we are able to register the contribution of…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the…
The properties of amorphous solid water at and near the calorimetric glass transition temperature, $T_{g}$, of 136 K have been debated for years. One hypothesis is that water turns into a "true" liquid at $T_{g}$ (i.e., it becomes ergodic)…