Related papers: Water dynamics: Relation between hydrogen bond bif…
We discuss the spatiotemporal behavior of local density and its relation to dynamical heterogeneity in a highly supercooled liquid by using molecular dynamics simulations of a binary mixture with different particle sizes in two dimensions.…
We present a numerical method to deal efficiently with large numbers of particles in incompressible fluids. The interactions between particles and fluid are taken into account by a physically motivated ansatz based on locally defined drag…
A sequential of concepts developed in last decade has enabled a resolution to multiple anomalies of water ice and its low-dimensionality, particularly. Developed concepts include the coupled hydrogen bond oscillator pair, segmental specific…
The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in…
Using the molecular dynamics simulations we investigate properties of velocity autocorrelation function of Lennard-Jones fluid at long and intermediate time scales in wide ranges of temperature and density. We show that the amplitudes of…
Some experiments have witnessed increasing decoupling of viscosity from the translational self-diffusion of supercooled water with decreasing temperature. While theory and computer simulation studies indicated the jump translation of the…
We investigate the behavior of a one-dimensional diatomic fluid under a shock wave excitation. We find that the properties of the resulting shock wave are in striking contrast with those predicted by hydrodynamic and kinetic approaches,…
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…
A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen…
Via hydrodynamics preserving molecular dynamics simulations we study growth phenomena in a phase separating symmetric binary mixture model. We quench high-temperature homogeneous configurations to state points inside the miscibility gap,…
The peculiar structuring of liquid water stems from a fine-tuned molecular principle embodying the two different interaction demands of the water molecule: The formation of hydrogen bonds or the compensation for coordination defects. Here…
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
Water near hydrophobic surfaces is like that at a liquid-vapor interface, where fluctuations in water density are substantially enhanced compared to that in bulk water. Here we use molecular simulations with specialized sampling techniques…
Water, a subject of human fascination for millennia, is likely the most studied substance on Earth, with an entire scientific field -- hydrodynamics -- dedicated to understanding water in motion. However, when water flows through…
First shells of hydration and bulk solvent plays a crucial role in the folding of proteins. Here, the role of water in the dynamics of proteins has been investigated using a theoretical protein-solvent model and a statistical physics…
Colloidal spheres driven through water along a circular path by an optical ring trap display unexpected dynamical correlations. We use Stokesian Dynamics simulations and a simple analytical model to demonstrate that the path's curvature…
We consider a gravity dual description of time dependent, strongly interacting large-Nc N=4 SYM. We regard the gauge theory system as a fluid with shear viscosity. Our fluid is expanding in one direction following the Bjorken's picture that…