Related papers: Temperature dependent dynamics in water-ethanol li…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, at 0.1 MPa and (293.15-303.15) K and refractive indices, $n_{\text{D}}$, at similar conditions have been measured for the alkan-1-ol (methanol, propan-1-ol, butan-1-ol, pentan-1-ol…
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC describes a whole set of thermodynamic…
We compare the spatial correlations of bond-breaking events and bond-orientational relaxation in a model two-dimensional liquid undergoing Newtonian dynamics. We find that the relaxation time of the bond-breaking correlation function is…
In conventional glassformers at sufficiently short times and low enough temperatures, molecules are mutually caged by the intermolecular potential. The fluctuation and dissipation from motion of caged molecules when observed by elastic…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Dielectric response in methanol measured in wide pressure and temperature range ($P < 6.0$ GPa; 100 K $<T<$ 360 K) reveals a series of anomalies which can be interpreted as a transformation between several solid phases of methanol including…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
Significant temperature effects on the electrokinetic transport in a nanochannel with a slab geometry are demonstrated using a molecular dynamics (MD) model. A system consisting of Na+ and Cl- ions dissolved in water and confined between…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
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…
A particle-water discrete element based approach to describe water movement in partially saturated granular media is presented and tested. Water potential is governed by both capillary bridges, dominant at low saturations, and the pressure…
Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of…
Suspensions of cornstarch in water exhibit strong dynamic shear-thickening. We show that partly replacing water by ethanol strongly alters the suspension rheology. We perform steady and non-steady rheology measurements combined with atomic…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
We compute the transport properties of one dimensional interacting electrons, also known as a Luttinger liquid. We show that a renormalization group study allows to obtain the temperature dependence of the conductivity in an intermediate…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…