Abstract Using thermodynamic perturbation theory, we derive a simple formalism for treating intrinsic anharmonic effects in solids. In this formalism, the central quantity is the intrinsic anharmonicity parameter a, which can be derived from vibrational spectroscopy or computer simulation. Advantages of our approach include (1) correct lowand high-temperature behaviour, (2) analyticity of all t...

Mansoori, G.A., 1980. Molecular basis of activity coefficient (Isobaric-isothermal ensemble approach). Fluid Phase Equilibria, 4: 61-69. Through the application of isobaric-isothermal (NPT) ensemble theory, molecular relations for thermodynamic properties of mixtures are derived with pressure and temperature as the independent variables. Use of the NPT-ensemble approach has made it possible to ...

A new method is presented for accounting for microstructural features of flowing complex fluids at the level of mesoscopic, or coarse-grained, models by ensuring compatibility with macroscopic and continuum thermodynamics and classical transport phenomena. In this method, the microscopic state of the liquid is described by variables that are local expectation values of microscopic features. The...

In this study, the equations obtained non-iteratively are presented for moist air thermodynamic properties as a function of dry-bulb temperature and relative humidity. In this regard, an artificial neural network (ANN) was performed by using MATLAB software. In the ANN, dry-bulb temperature and relative humidity were specified as inputs, and water vapor saturation and partial pressures, wet-bul...

This paper gives a general view of a recently developed thermodynamic model of the thermoelastic rnartensitic transformation. Unlike existing empirical, mathematical or thermodynamic models, this generalised thermodynamic model can be used to understand and describe quantitatively the overall thermomechanical behaviour of polycrystalline shape memory alloys. Important points of difference betwe...

A brief introduction to the MBE technique is presented with main attention to the elemental source MBE. A discussion on the effusion cell as beam source is shortly given starting from ideal cases to real cells homogeneity problems. A short review regarding the thermodynamic approach to the MBE is pointed out. Focusing on the possibility that, despite the fact that MBE processes occur under stro...

We present a large-deviations/thermodynamic approach to the classic problem of percolation on the complete graph. Specifically, we determine the large-deviation rate function for the probability that the giant component occupies a fixed fraction of the graph while all other components are “small.” One consequence is an immediate derivation of the “cavity” formula for the fraction of vertices in...

We introduce a general network thermodynamic method for compartmental analysis which uses a compartmental model of sodium flows through frog skin as an illustrative example (Huf and Howell, 1974a). We use network thermodynamics (Mikulecky et al., 1977b) to formulate the problem, and a circuit simulation program (ASTEC 2, SPICE2, or PCAP) for computation. In this way, the compartment concentrati...

We present a thermodynamic approach to introducing quantum corrections to the classical transport picture in semiconductor device simulation. This approach leads to a modified Boltzmann equation with a quantum corrected force term and to quantum corrected fluid, or quantum hydrodynamic models. We present the quantum interaction of electrons with a gate oxide barrier potential and quantum hydrod...