Related papers: The average free volume model for the ionic and si…
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…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
This article reviews a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. The method optimally combines two standard…
Electrical modulus analysis of the frequency dependent conductivity data over the range from 100 Hz to 10 MHz and at temperature range of 140 oC to 300 oC were carried out on the mixed alkali vanadate glass samples having lithium and…
We report and explain a convective phenomenon observed in molecular dynamics simulations that cannot be classified either as a hydrodynamics instability nor as a macroscopically forced convection. Two complementary arguments show that the…
We study the statistical mechanics of a closed random manifold of fixed area and fluctuating volume, encapsulating a fixed number of noninteracting particles. Scaling analysis yields a unified description of such swollen manifolds,…
Quantum effects in material systems are often pronounced at low energies and become insignificant at high temperatures. We find that, perhaps counterintuitively, certain quantum effects may follow the opposite route and become sharp when…
We show that when the thermal wavelength is comparable to the spatial size of a system, thermodynamic observables like Pressure and Volume have quantum fluctuations that cannot be ignored. They are now represented by operators; conventional…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
Continuum fluid dynamic models based on the Navier-Stokes equations have previously been used to simulate granular media undergoing fluid-like shearing. These models, however, typically fail to predict the flow behaviour in confined…
This paper is concerned with the diffusion of a fluid through a viscoelastic solid undergoing large deformations. Using ideas from the classical theory of mixtures and a thermodynamic framework based on the notion of maximization of the…
We use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen et. al. Phys. Rev. Lett. 100,…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
We argue that an arbitrary general relativistic static anisotropic fluid sphere, (static and spherically symmetric but with transverse pressure not equal to radial pressure), can nevertheless be successfully mimicked by suitable linear…
A molecular theory of the glass transition of network forming liquids is developed using a combination of self-consistent phonon and liquid state approaches. Both the dynamical transition and the entropy crisis characteristic of random…
A general equation of state for the hard-body reference system of real fluid has been developed from first principles, statistical mechanical arguments using metric differential geometry to describe the "available volume," V0, and its…
Recent experimental and theoretical results have shown the existence of a liquid-liquid phase transition in isotropic systems, such as biological solutions and colloids, whose interaction can be represented via an effective potential with a…
A diffusive model of osmosis is presented that explains currently available experimental data. It makes predictions that distinguish it from the traditional convective flow model of osmosis, some of which have already been confirmed…
The fragilities (Tg-normalized temperature dependence of alpha-relaxation times) of 33 glass-forming liquids and polymers are compared for isobaric, mP, and isochoric, mV, conditions. We find that the two quantities are linearly correlated,…