Related papers: Local Structure Analysis in $Ab$ $Initio$ Liquid W…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
It has been shown that changes in the energy of a system of nonwetting-liquid clusters confined in a random nanoporous medium in the process of relaxation can be written in the quasiparticle approximation in the form of the sum of the…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from semilocal to hybrid functionals are tested, those are not…
While the influence of impurities on the local density of states (LDOS) in a metal is notoriously non-local due to interference effects, low order moments of the LDOS in general can be shown to depend only on the local structure of the…
We present molecular simulation data for viscosity, self-diffusivity, and the local structural ordering of (i) a hard-sphere fluid and (ii) a square-well fluid with short-range attractions. The latter fluid exhibits a region of dynamic…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
We consider the interaction of a viscous incompressible fluid with a flexible shell in three space dimensions. The fluid is described by the three-dimensional incompressible Navier--Stokes equations in a domain that is changing in…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by MC simulations of isotherms of density fluctuation restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple…
Based on a recently introduced analytical strategy [Hollingshead et al., J. Chem. Phys. 139, 161102 (2013)], we present a web applet that can quickly and semi-quantitatively estimate the equilibrium radial distribution function and related…
An ensemble of classical subsystems interacting with surrounding particles has been considered. In general case, a phase volume of the subsystems ensemble was shown to be a function of time. The evolutional equations of the ensemble are…
The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
In a recent article, we described how the microscopic structure of density-density correlations in the fluid interfacial region, for systems with short-ranged forces, can be understood by considering the resonances of the local structure…
Slow long-lived fluctuations of mechanical properties of drying drops of instant coffee water solutions have been found by means of the Drying Drop Technology developed earlier. Parameters of the fluctuations depended on the extent of…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
The excess entropy, Se, defined as the difference between the entropies of the liquid and the ideal gas under identical density and temperature conditions, is shown to be the critical quantity connecting the structural, diffusional and…