Recent years have seen a tremendous progress in the microscopic theoretical treatment of surfaces and processes on surfaces. While some decades ago a phenomenological thermodynamic approach was dominant, a variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. Consequently, the field of theoretical surface science is no longer l...

A database of thermodynamic properties is developed, which extends a previous database of glycolysis and tricarboxylic acid cycle by adding the reactions of the pentose phosphate pathway. The raw data and documented estimations of solution properties are made electronically available. The database is determined by estimation of a set of parameters representing species-level free energies of for...

One of the methods to enhance bio-accessibility of drugs like Acridone and its oxime is toform inclusion complexes with β-cyclodextrin. The formation of such complexes has beenconfirmed by changes in spectral characteristics and melting point data. The aqueous phasesolubility studies reveal 1:1 stoichiometry between the compound and, β-cyclodextrin. The studyof thermodynamic parameters like ΔG,...

A database of thermodynamic properties is developed, which extends a previous database of glycolysis and tricarboxylic acid cycle by adding the reactions of the pentose phosphate pathway. The raw data and documented estimations of solution properties are made electronically available. The database is determined by estimation of a set of parameters representing species-level free energies of for...

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...

Inclusion complexation of drugs with cyclodextrins is evolved in the recent past as an important phenomenon to increase the solubility, stability, and bioavailability of drugs along with masking of other undesirable properties, thus making the drug candidate more palatable. Cyclodextrins are known to form non-covalent bonded inclusion complexes with variety of drugs in both solution and solid s...

Published data from pyrrhotine-vapour equilibrium experiments are used to make inferences concerning the high-temperature thermodynamic mixing properties of pyrrhotine. Darken's quadratic formalism provides the justification for plotting activity of sulphur data against ( l X ) 2, where X is used in Fel_x S to express the composition of non-stoichiometric pyrrhotine. Such plots show that the th...

The thermodynamic surlace of R134a is expressed in terms of a 32-term modified Benedict· Webb-Rubin (MBWR) equation of state. Coefficients for this equation and for the ancillary equations representing the saturated liquid and vapor densities and the vapor pressure are presented. Temperatures are given on the new International Temperature Scale· of 1990 (lTS 90). The MBWR coefficients were obta...

Thermodynamic properties such as temperature, pressure, and internal energy have been defined for finite binary strings from equilibrium distribution of a chosen computable measure. It is demonstrated a binary string can be associated with one-dimensional gas of quasi-particles of certain mass, momentum, and energy A variety of entities such as complex computer and social networks, World Wide W...

[1] Phonon dispersions and vibrational density of states of MgSiO3 postperovskite, the new high-pressure phase of MgSiO3 perovskite, are calculated as a function of pressure up to 180 GPa using density-functional perturbation theory. The calculated frequencies are then used to determine the thermal contribution to the Helmholtz free energy within the quasi-harmonic approximation. The equation o...