We report the observation of local structural dipoles that emerge from an undistorted ground state on warming, in contrast to conventional structural phase transitions in which distortions emerge on cooling. Using experimental and theoretical probes of the local structure, we demonstrate this behavior in binary lead chalcogenides, which were believed to adopt the ideal, undistorted rock-salt st...

We have applied density functional methods to predict the nucleation rates of bubbles in superheated, stretched, or supersaturated binary fluid mixtures. Our model uses Lennard-Jones mixtures, with mixing rules chosen to allow either ideal or nonideal solution behavior. Deviations from the predictions of classical nucleation theory are in general quite large, with the locus of observable bubble...

in this paper, the application of neural networks for simulation and optimization of the cogeneration systems has been presented. cgam problem, a benchmark in cogeneration systems, is chosen as a casestudy. thermodynamic model includes precise modeling of the whole plant. for simulation of the steadysate behavior, the static neural network is applied. then using dynamic neural network, plant is...

A localized change in a protein, which occurs as a result of either ligand binding or single amino acid substitution, necessarily encounters the conformational uctuation of the rest of the protein. Both the entropy and the enthalpy associated with the change consist of contributions from uctuations in the atoms surrounding the localized site, but they compensate. A novel thermodynamic ensemble ...

Abstract. The formal structure of geometrical thermodynamics is reviewed with particular emphasis on the geometry of equilibria submanifolds. On these submanifolds thermodynamic metrics are defined as the Hessian of thermodynamic potentials. Links between geometry and thermodynamics are explored for single and multiple component, closed and open systems. For single component, closed thermodynam...

The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of these anomalies, the existence of a second (liquid-liquid) critical point, is not supported by simulations for this model. In this work, we reproduce the an...

In this work we obtain the thermodynamic properties of mixed (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) PC and (1-stearoyl-2-oleoyl-sn-glycero-3-phospho-l-serine (sodium salt)) PS monolayers. Measurements of compressibility (isotherms, bulk modulus, and excess area per molecule) and surface potential show that the properties of monolayers at the air-water interface depend on the concentr...

Native mass spectrometry (MS) methods permit the study of multiple protein species within solution equilibria, whereas ion mobility (IM)-MS can report on conformational behavior of specific states. We used IM-MS to study a conformationally labile protein (α1 -antitrypsin) that undergoes pathological polymerization in the context of point mutations. The folded, native state of the Z-variant rema...

In this article we present a derivation of the thermal equations of state of ideal quantum gases by using solely dimensional analysis, thermodynamic considerations and simple physical arguments. The thermodynamic relations of gases depend strongly on the energymomentum relation of the gas particles and on their spin, i.e., whether the particles are fermions or bosons. The energy-momentum relati...