Related papers: Modelling of liquid internal energy and heat capac…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
A simple pseudopotential model is proposed, which allows the phonon spectra and temperature dependence of the lattice heat capacity of Ir and Rh be described with a high enough accuracy. A careful comparison of the calculated and…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
We have performed extensive molecular dynamics simulations to study noise power spectra of density and potential energy fluctuations of a Lennard-Jones model of a fluid in the supercritical region. Emanating from the liquid-vapor critical…
In this study, the additional heat capacity which appear during the water dissociation of the proteins that are one of the soft materials, have been considered by the statistical mechanical methods. For this purpose, taking the electric…
Data-driven approaches to inferring the local structures responsible for plasticity in amorphous materials have made substantial contributions to our understanding of the failure, flow, and rearrangement dynamics of supercooled fluids. Some…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
A theoretical framework is established to model the evaporation from continuously fed droplets, promising tools in the thermal management of high heat flux electronics. Using the framework, a comprehensive model is developed for a…
We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen bond network of water appears preserved in this…
We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
A model combining Enskog's collision integral for dense fluids with a Vlasov-style description of the van der Waals force is applied to supercooling. First, the spinodal temperature $T_{s}$ is calculated, at which a liquid becomes unstable…
A hallmark of a thermodynamic phase transition is the qualitative change of system thermodynamic properties such as energy and heat capacity. On the other hand, no phase transition is thought to operate in the supercritical state of matter…
Dielectric permittivity of supercooled volume water has been measured in the range of temperatures from $-20\,^{\circ}$C to $-60\,^{\circ}$C at the frequencies $7.6$~GHz and $9.7$~GHz. The measurements have been made using microwave…
Among the outstanding problems in the theory of supercooled liquids are the reasons for the rapid increase in their viscosity and relaxation times as the temperature is lowered towards the glass transition temperature, the non-exponential…
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…