Related papers: Phase equilibrium of liquid water and hexagonal ic…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
The effective pair potentials of liquid 3d transition metals have been derived from the experimental diffraction data by means of the inverse self-consistent method. The obtained potentials provide highly accurate coincidence of the…
Aims. The main objective of this article is to provide a simple physical framework with permits a quantitative comparison of measurements of the temperature fluctuations in the ionized interstellar medium with possible mechanisms which can…
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquid composition. In the first step, one isobaric…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The momentum distribution of the protons in ice Ih, ice VI, high density amorphous ice and water in carbon nanotubes at low temperatures has been measured using deep inelastic neutron scattering. We find that the momentum distribution for…
Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
Via molecular dynamics simulations we study ICE formation in the TIP4P/Ice model that is known to describe structure and dynamics in various phases of WATER accurately. For this purpose well equilibrated configurations from different…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
The proton-disordered molecular phase of water ice (ice-VII) and its ultrahigh-pressure non-molecular phase (ice-X) share identical macroscopic crystal symmetry (space group $Pn\bar{3}m$). This raises a fundamental thermodynamic question:…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Predictive synthesis of aqueous organic solutions with desired liquid-solid phase equilibria could drive progress in industrial chemistry, cryopreservation, and beyond, but is limited by the predictive power of current solution…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…
Two-dimensionally nanoconfined water between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining…
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
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.…
The cross-magnetic-field (i.e., perpendicular) profile of ion temperature and the perpendicular profile of the magnetic-field-aligned (parallel) plasma flow are sometimes inhomogeneous for space and laboratory plasma. Instability caused by…
To predict the radiative forcing of clouds it is necessary to know the rate with which ice homogeneously nucleates in supercooled water. Such rate is often measured in drops to avoid the presence of impurities. At large supercooling small…
Using all-atomic molecular dynamics(MD) simulations, we show that various substrates could induce interfacial water (IW) to form the same ice-like oxygen lattice but different hydrogen polarity order, and regulate the heterogeneous ice…