Related papers: A Fresh Perspective on Water Dynamics in Aqueous S…
Self- and cross-correlation dynamics of deeply supercooled liquids were recently identified using photon correlation spectroscopy and spin relaxometry on the one hand, and using dielectric investigations on the other. These results fueled a…
Molecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
We study dynamical phase transitions in a model supercooled liquid. These transitions occur in ensembles of trajectories that are biased towards low (or high) dynamical activity. We compare two different measures of activity that were…
We report an analysis of the stretching peak appearing in the IR experimental spectra of liquid water. In the literature, ATR-IR spectroscopic measurements were repeatedly performed in a wide range of temperature and gave rise to a lively…
Clarifying the factors that control the contact angle of a liquid on a solid substrate is a long-standing scientific problem pertinent across physics, chemistry and materials science. Progress has been hampered by the lack of a…
The dynamical heterogeneity in supercooled liquids measured by a molecular dynamics simulation has been quantified on the basis of the multifractal formalism. The singularity spectrum becomes broader as the glass transition is approached.…
The behavior of saturated aqueous sodium chloride solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations have indicated that the irreversible nucleation process…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
The velocity autocorrelation function (VACF) encapsulates extensive information about a fluid's molecular-structural and hydrodynamic properties. We address the following fundamental question: How well can a purely hydrodynamic description…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere…
Water molecules confined between biological membranes exhibit a distinctive non-Gaussian displacement distribution, far different from bulk water. Here, we introduce a new transport equation for water molecules in the intermembrane space,…
We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…
We study correlations of hydrodynamic fluctuations in shear flow analytically and also by dissipative particle dynamics~(DPD) simulations. The hydrodynamic equations are linearized around the macroscopic velocity field and then solved by a…
Advances in high-precision dielectric spectroscopy has enabled access to non-linear susceptibilities of polar molecular liquids. The observed non-monotonic behavior has been claimed to provide strong support for theories of dynamic arrest…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
Recent computational studies have reported evidence of a metastable liquid-liquid phase transition (LLPT) in molecular models of water under deeply supercooled conditions. A competing hypothesis suggests, however, that non-equilibrium…
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open…