Related papers: Minimum in the thermal conductivity of supercooled…
Liquid water has anomalous liquid properties, such as its density maximum at 4\degree C. An attempt at theoretical explanation proposes a liquid-liquid phase transition line in the supercooled liquid state, with coexisting low-density (LDL)…
We report a computer simulation study of the glass transition for water. To mimic the difference between standard and hyperquenched glass, we generate glassy configurations with different cooling rates and calculate the $T$ dependence of…
We introduce a model of water contemplating true supercooled-liquid states that, as such, are metastable with respect to the crystalline-solid ones. Its numerical solutions reproduce from Speedy-Angell's stability-limit picture to Poole et…
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and…
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temperature rescaling is necessary. In this paper we introduce a…
Water is the most familiar liquid, and arguably the most complex. Anomalies of supercooled water have been measured during decades, and competing interpretations proposed. Yet, a decisive experiment remains elusive, because of unavoidable…
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
An equation of state is presented for the thermodynamic properties of cold and supercooled water. It is valid for temperatures from the homogeneous ice nucleation temperature up to 300 K and for pressures up to 400 MPa, and can be…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Thermal energy can be conducted by different mechanisms including by single particles or collective excitations. Thermal conductivity is system-specific and shows a richness of behaviors currently explored in different systems including…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…
Using nonequilibrium and equilibrium molecular dynamics simulations, we investigate heat conduction in a momentum-conserving mesoscopic fluid modeled by multiparticle collision dynamics. Across quasi-two-dimensional (q-2D) to…
We calculate local potential energy minima (inherent structures) for a simple model of orthoterphenyl (OTP), from computer simulations over a wide temperature range. We show that the results are very sensitive to the system size. We locate,…
A pure fluid at its critical point shows a dramatic slow-down in its dynamics, due to a divergence of the order-parameter susceptibility and the coefficient of heat transport. Under isothermal conditions, however, sound waves provide the…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
Developing high power density electronics requires effective and highly reliable cooling techniques with low thermal resistance and high heat removal capacity. Loop heat pipes (LHPs) are one kind of two-phase heat transfer device which can…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
Thermodynamics in quantum circuits aims to find improved functionalities of thermal machines, highlight fundamental phenomena peculiar to quantum nature in thermodynamics, and point out limitations in quantum information processing due to…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…