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We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
The interplay between the chirality of many biological molecules and the energy injected at small length-scales as the result of biological processes is at the base of the life of the cells. With the aim of unveiling the connection between…
New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular…
Understanding the motion of particles with ligand-receptors is important for biomedical applications and material design. Yet, even among a single design, the prototypical DNA-coated colloids, seemingly similar micrometric particles hop or…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Highly supercooled liquids with soft-core potentials are studied via molecular dynamics simulations in two and three dimensions in quiescent and sheared conditions.We may define bonds between neighboring particle pairs unambiguously owing…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
A multi-time extension of a density correlation function is introduced to reveal temporal information about dynamical heterogeneity in glass-forming liquids. We utilize a multi-time correlation function that is analogous to the higher-order…
We report the detection of hydrogen chloride, HCl, in diffuse molecular clouds on the line of sight towards the star-forming region W31C (G10.6-0.4). The J = 1-0 lines of the two stable HCl isotopologues, H35Cl and H37Cl, are observed using…
Starting from a Zimm model we study selfdiffusion in a solution of crosslinked monomers. We focus on the effects of the hydrodynamic interaction on the dynamics and the critical behaviour at the sol-gel-point. Hydrodynamic interactions…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
While the abundance of elemental deuterium is relatively low (D/H ~ a few 1E-5), orders of magnitude higher D/H abundance ratios have been found for many interstellar molecules, enhanced by deuterium fractionation. In cold molecular clouds…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…
Single-detector 3D dynamic light scattering (3D-DLS) emerges as a reliable technique to determine the drift velocity of out-of-equilibrium colloidal particles. In particular, our investigation reveals the appearance of oscillations of a…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
Tracking of individual particle and studying their motion serves as a direct means to understand the dynamics in crowded and complex environments. In this study, the dynamics of tracer particles in the matrix of dense soft-colloidal…
The dynamics of a physical gel, namely the Low Molecular Mass Organic Gelator {\textit Methyl-4,6-O-benzylidene-$\alpha$ -D-mannopyranoside ($\alpha$-manno)} in water and toluene are probed by neutron scattering. Using high gelator…
We calculate the scattering rate of low energy neutrinos in hot and dense neutron matter encountered in neutrons stars and supernova in the hydrodynamic regime. We find that the Brillouin peak, associated with the sound mode, and the…