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A new statistical mechanics formulation of characterizing the structural fluctuation of protein correlated with that of water is presented based on the generalized Langevin equation and the 3D-RISM/RISM theory of molecular liquids. The…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
Hypothesis: While the mechanical disruption of microscopic structures in complex fluids by large shear flows has been studied extensively, the effects of applied strains on the dielectric properties of macromolecular aggregates has received…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
Magnetic nanoparticles of gamma-Fe2O3 coated by organic molecules and suspended in liquid and solid matrices, as well as a non-diluted magnetic fluid have been studied by electron magnetic resonance (EMR) at 77-380 K. Slightly asymmetric…
A weakly magnetized neutron star (NS) undergoing disk accretion should release about a half of its power in a compact region known as the accretion boundary layer. Latitudinal spread of the accreted matter and efficient radiative cooling…
The dynamics of two-dimensional fluids confined within a random matrix of obstacles is investigated using both colloidal model experiments and molecular dynamics simulations. By varying fluid and matrix area fractions in the experiment, we…
The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated…
Acetyl salicylic acid, deuterated at the methyl group, was investigated using 2H-NMR in its supercooled and glassy states. Just above the glass transition temperature the molecular reorientations were studied using stimulated-echo…
An analysis of the glass transition of four materials with similar chemical structures is performed: PET, PEN and two PET/PEN blends (90/10 and 70/30 w/w). During the melt processing of the blends transesterification reactions yield block…
Molecular dynamics of two water models, SPC/E and TIP3P, at a number of temperatures is used to test the Kivelson-Madden equation connecting single-particle and collective dielectric relaxation times through the Kirkwood factor. The…
Within the mode-coupling theory (MCT) for the evolution of structural relaxation in glass-forming liquids, correlation functions and susceptibility spectra are calculated characterizing the rotational dynamics of a top-down symmetric…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
Using molecular dynamics simulations, we study the slow dynamics of supercooled liquids confined in a random matrix of immobile obstacles. We study the dynamical crossover from glass-like to Lorentz-gas-like behavior in terms of the density…
The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…
We report on the direct measurement of the correlation times of the protein backbone carbons and proximal waters of hydration in mechanically strained elastin by nuclear magnetic resonance methods. The experimental data indicate a decrease…
We report cross-validated measurements of the isotope effect on dielectric relaxation for four isotopologues of ice and water, including the 1-10^5 Hz region, in which only sporadic and inconsistent measurements were previously available.…
Dielectric relaxation spectroscopy (1 Hz - 20 GHz) has been performed on supercooled glass-formers from the temperature of glass transition (T_g) up to that of melting. Precise measurements particularly in the frequencies of MHz-order have…
Relaxor ferroelectrics have been a focus of intense attention due to their anomalous dielectric characteristics, diffuse phase transitions, and strong piezoelectricity. Understanding the structure and dynamics of relaxors has been one of…