Related papers: On the Coupling between Ionic Conduction and Dipol…
A central question concerning glass-formation has been what governs the kinetic arrest of the quenched liquid - cooling reduces the thermal energy which molecules need to surmount local potential barriers, while the accompanying volume…
Dielectric spectra (10^4-10^11 Hz) of water and ice at 0 {\deg}C are considered in terms of proton conductivity and compared to each other. In this picture, the Debye relaxations, centered at 1/{\tau}_W ~ 20 GHz (in water) and 1/{\tau}_I ~…
A thorough characterization of the {\gamma}, {\beta} and glass phases of deuterated 1,1,2,2 Tetrachloroethane (C2D2Cl4) via Nuclear Quadrupole Resonance and Molecular Dynamic Simulations (MDS) is reported. The presence of molecular…
Water exchange reactions around ionic solutes are ubiquitous in aqueous solution-phase chemistry. However, the extreme sensitivity of exchange rates to perturbations in the chemistry of an ionic solute is not well understood. We examine…
We present new viscosity and equation of state (EoS) results extending to high pressures for o-terphenyl, salol, and dibutylphthalate. Using these and data from the literature, we show that the three liquids all conform to density scaling;…
We study the vibrational spectra and the specific heat of disordered systems using an effective hydrodynamic framework. We consider the contribution of diffusive modes, i.e. the 'diffusons', to the density of states and the specific heat.…
We present a mean-field theory of a coarse-grained model of a super-cooled liquid in which relaxation occurs via local plastic rearrangements. Local relaxation can be induced by thermal fluctuations or by the long-range elastic consequences…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
The rheology of pressure-driven flows of two-dimensional dense monodisperse emulsions in neutral wetting microchannels is investigated by means of mesoscopic lattice simulations, capable of handling large collections of droplets, in the…
Elastic models of the glass transition relate the relaxation dynamics and the elastic properties of structural glasses. They are based on the assumption that the relaxation dynamics occurs through activated events in the energy landscape…
We use time-domain electrostatic force spectroscopy (TD-EFS) for characterising the dynamics of mobile ions in a partially crystallised LiAlSiO$_4$ glass ceramic, and we compare the results of the TD-EFS measurements to macroscopic…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic…
A detailed dielectric investigation of liquid, supercooled liquid, and glassy ethanol reveals a third relaxation process, in addition to the two processes already known. The relaxation time of the newly detected process exhibits strong…
We consider the derivation and numerical solution of the flow of passive and active polar liquid crystals, whose molecular orientation is subjected to a tangential anchoring on an evolving curved surface. The underlying passive model is a…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at…
Para- and ortho- isomers of water have different chemical and physical properties. Excitations by magnetic field, laser emission or hydrodynamic cavitation are reported to change energetic levels and spin configurations of water molecules…
Crystalline Bi5NbO10 nanoparticles have been achieved through a modified sol-gel process using a mixture of ethylenediamine and ethanolamine as a solvent. The Bi5NbO10 nanoparticles were characterized by X-ray diffraction (XRD),…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…