Related papers: Comparison of water models for structure predictio…
Water adopts many different crystal structures in its solid form. These provide insight into potential structures of water even in its liquid phase, and they can be used to calibrate pair potentials used for simulation of water. In crowded…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…
With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
The evaluation of climate models is a crucial step in climate studies. It consists of quantifying the resemblance of model outputs to reference data to identify models with superior capacity to replicate specific climate variables. Clearly,…
For simulation models of pedestrian dynamics there are always the issues of calibration and validation. These are usually done by comparing measured properties of the dynamics found in observation, experiments and simulation in certain…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
The observation of seeming hydrodynamic-like behavior in proton-proton and proton-nucleus collisions presents us with the conceptual problem of how the initial state of such a hydrodynamic evolution should be characterized. This is an issue…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
An efficient approach for the simulation of ion scattering from solids is proposed. For every encountered atom, we take multiple samples of its thermal displacements among those which result in scattering with high probability to finally…