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A thermodynamic model is developed for the precipitation of copper oxalate from aqueous solutions of copper nitrate and sodium oxalate in a small well-mixed batch reactor. This model is then used to explain the discrepancy between experimental pH evolution ...
We used classical molecular mechanics (MM) simulations and quantum mechanical (QM) structural relaxations to examine the active site of myosin when bound to ATP. Two conformations of myosin have been determined by x-ray crystallography. In one, there is no ...
The Bases of Chemical Thermodynamics: Volume 2 In this volume (volume 2), the tools necessary to study and understand systems in which chemical reactions can take place are developed. The variables of reaction are the keys to this understanding. Criteria f ...
The energetics of dissocn. reactions of S82+ into stoichiometric mixts. of Sn+, n = 2-7, and Sm2+, m = 3, 4, 6, 10, were investigated by the B3PW91 method [6-311+G(3df)//6-311+G*] in the gas phase and in soln., with solvation energies calcd. using the SCIP ...
A thermodynamic model, the Gibbs Free-Energy Minimization model (GFEMN), was used to simulate the partitioning of PM2.5 nitrate aerosol and nitric acid using highly time-resolved inorganic measurements collected at the Pittsburgh Air Quality Study during J ...
The Bases of Chemical Thermodynamics: Volume 1 In this volume (volume 1), the fundamental aspects of thermodynamics are presented. The first and second laws of thermodynamics are illustrated. The need to define thermodynamic temperature and the nature of e ...
Currently the herringbone grooved journal bearing (HGJB) has applications in the domain of small, low power energy related applications, where high rotational speeds are required for reaching reasonable efficiency and where standard oil lubricated bearings ...
The free energy of mixing during cure has been modeled for different blends of linear unsaturated polyester, styrene and allyl ether functional hyperbranched polymers. The molecular weight of the blend components has been implemented as measured by gel per ...
This work is devoted to the study of the analyticity properties of thermodynamic potentials (free energy, pressure) for classical lattice systems at low temperature. The central topic of our analysis, in this framework, is to show rigorously the absence of ...
As other monosaccharide mimics such as the azasugars and the carbasugars (with nitrogen and carbon atom, respectively, instead of oxygen atom in the ring) the thiosugars (with sulfur atom instead of oxygen atom in the ring) have gained importance in glycob ...