相关论文: Melting points of water models: Current situation
H2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are the negative thermal expansion (NTE)…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
A phase-field model for three-phase flows is established by combining the Navier-Stokes (NS) and the energy equations, with the Allen-Cahn (AC) and Cahn-Hilliard (CH) equations and is demonstrated analytically to satisfy the energy…
The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T=273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure $p=1$ atm.) is investigated on the basis of the coarse-grained molecular…
We estimate the liquid-vapour surface tension from simulations of TIP4P/2005 water nanodroplets of size $N$=100 to 2880 molecules over a temperature $T$ range of 180 K to 300 K. We compute the planar surface tension $\gamma_p$, the…
Experiments in bulk water confirm the existence of two local arrangements of water molecules with different densities, but, because of inevitable freezing at low temperature $T$, can not ascertain whether the two arrangements separate in…
Properties of water have been well elucidated for temperatures above $\sim$230 K and yet mysteries remain in the deeply supercooled region. By performing extensive molecular dynamics simulations on this supercooled region, we find that…
The temperature and pressure jump coefficients at a liquid-vapor interface are calculated from the solution of the Shakhov kinetic model for the linearized Boltzmann equation. Complete and partial evaporation/condensation at the…
Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Sub-{\mu}m thin samples are essential for spectroscopic purposes. The development of flat micro-jets enabled novel spectroscopic and scattering methods for investigating molecular systems in the liquid phase. However characterization of the…
The high pressure(P)-high temperature(T) phase diagram of solid ammonia has been investigated using diamond anvil cell and resistive heating techniques. The III-IV transition line has been determined up to 20 GPa and 500 K both on…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Water exhibits rich polymorphism, where more than 20 crystalline phases have been experimentally reported. Five of them are metastable and form at low temperatures by either heating amorphous ice or degassing clathrate hydrates. However,…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
Unlike most of the research on the Mpemba effect which has focused on verifying the observation that warm water freezes faster than cold water, our work quantitatively investigates the rates at which hot and cold water cool and the point at…
In the cooling concept by adiabatic melting, solid $^{4}$He is converted to liquid and mixed with $^{3}$He to produce cooling power directly in the liquid phase. This method overcomes the thermal boundary resistance that conventionally…
Water-ice systems undergoing melting develop complex spatio-temporal interface dynamics and a non-trivial temperature field. In this contribution, we present computational aspects of a recently conducted validation study that aims at…