thermodynamic calculations
Experimental Verification of Magnetically Induced Phase Separation in αCo Phase and Thermodynamic Calculations of Phase Equilibria in the Co W System
... Thermodynamic calculations based on the CALPHAD (Calculation Phase Diagrams) method have also been conducted to elucidate the relation between the effect of the additive elements on the phase stabilities and ...
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Thermodynamic Calculations of Phase Equilibria, Surface Tension and Viscosity in the In Ag X (X=Bi, Sb) System
... (EPMA). Thermodynamic calculations of these systems were also carried out by taking the experimental results into ...of thermodynamic parameters was optimized for describing the Gibbs energy of each ...
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Anaerobic carbon cycling pathways in the subseafloor investigated via functional genes, chemical gradients, stable carbon isotopes, and thermodynamic calculations
... acetogenesis. Thermodynamic calculations suggest that mixo- and methylotrophic acetogenesis reactions are energetically favorable and might be the source of isotopically light ...
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Development of a novel process for energy and materials recovery in steelmaking slags
... systems and their designed compositions are shown in Table 1. Prior to laboratory experiments, thermodynamic calculations were performed using FactSage 7.0 (Thermfact and GTT Technologies, Montreal, ...
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Doping Reaction of some Nanotubes with Aluminium Atom: A Thermodynamic PM6 and ONIOM Investigation
... The doping reaction of boron nitride and carbon nanotubes with aluminium atom was theoretically investigated. ONIOM method and PM6 method have been used to evaluate the thermochemistry of doping reactions of single ...
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... Thermodynamic calculations and pilot experiments identify that low pH operation successfully avoided scaling at high recoveries on WTP recycled water. The major contributors to scale formation are calcium ...
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DISTRIBUTION OF SOLUBLE AND INSOLUBLE CHEMICAL SPECIES OF CHROMIUM (III) AND (VI) IN AQUEOUS SOLUTIONS
... Thermodynamic calculations and graphic representation of the distribution of chemical forms of Cr(III) and Cr(VI) In this paper the diagrams of heterogeneous chemical equilibria (DHCE) have been used for ...
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Microstructure and Mechanical Properties of Hot Extruded Mg 3Zn 2Sn 0 4Ag xNd (x = 0, 1 and 3 mass%) Alloys
... on thermodynamic calculations, phase diagrams and the precipitation temperature of a Mg ...A thermodynamic analysis provides a clear guideline for such variations and so helps researchers avoid ...
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EXCESS THERMODYNAMIC PROPERTIES CALCULATIONS FOR ALCOHOLS IN INERT SOLVENTS BASED ON FOURIER TRANSFORM INFRARED SPECTROSCOPY MEASUREMENTS
... The OH band of alcohols consists of peaks that can be attributed to the monomer, dimer, trimer, tetramer and linear or cyclic n-mers. As the intensity of the absorptive spectrum at the characteristic frequency of OH bond ...
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Growth and Calculations of Kinetic and Thermodynamic Parameters for Thiourea Single Crystals
... International Journal for Research in Applied Science & Engineering Technology IJRASET ISSN: 2321-9653; IC Value: 45.98; SJ Impact Factor:6.887 Volume 5 Issue XI November 2017- Available[r] ...
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Formation of Chromium-Containing Molten Salt Phase during Roasting of Chromite Ore with Sodium and Potassium Hydroxides
... and thermodynamic analysis, including phase diagrams, equilibrium calculations and computation of liquidus curves, are combined with the purpose of studying the formation of the molten salt phase under ...
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Development of aroCACM/MPMPO 1.0: a model to simulate secondary organic aerosol from aromatic precursors in regional models
... The change in predicted SOA upon implementation of the SIMPOL.1 method for vapor pressure calculations is shown in Figs. 2 and 3. Use of the SIMPOL.1 vapor pressure cal- culations results in a modest increase in ...
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Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration
... In the present work, we compare the performance of two numerical integration techniques – the trapezoidal rule and Simpson’s rule – in the calculation of free energies from TI. Furthermore, we develop a physically-based ...
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Thermodynamic Analysis of Phase Equilibria in the Mg Al Ho Ternary System
... Because the stable region of the hcp solid solution that appeared in the Mg Al Ho system is very limited, the Helmholtz free energy of mixing of the hcp phase was evaluated using first-principles calculations ...
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Thermodynamic Analysis of the Ni Si Ti System Using Thermochemical Properties Determined from Ab Initio Calculations
... the thermodynamic parameters for the Ni-Si and Ni-Ti binary systems were made based on available experimental data, and the results obtained from ab initio ...initio calculations into the conventional ...
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Thermodynamic Analysis of Irreversible Heat-transformers
... general thermodynamic model of three- thermal cycles with finite thermal capacity of the heat sources, and on an analytic thermodynamic approach for the absorption cycle, this paper analyses significant ...
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A computationally efficient and accurate numerical representation of thermodynamic properties of steam and water for computations of non-equilibrium condensing steam flow in steam turbines
... computation, thermodynamic properties need to be evaluated several times in each volume element and each time ...on thermodynamic properties of single-phase steam, either in stable states - superheated or ...
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Potentiometric and thermodynamic studies of [2 oxo 2h chromene 3 carbohydrazide] and its metal complexes
... El-Bindary A. A., El-Sunbati A. Z., Diab M. A. and Abd El- Kader M. K. 2013, Potentiometric and thermodynamic studies of some Schiff base derivatives of 4-aminoa ntipyrine and their metal complexes, Journal of ...
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Biochemical and Thermodynamic Analyses of Salmonella enterica Pat, a Multidomain, Multimeric Nε Lysine Acetyltransferase Involved in Carbon and Energy Metabolism
... (GNAT) Pat control carbon utilization and metabolic flux via N -lysine acetylation/deacetylation of metabolic enzymes. To date, the S. enterica Pat (SePat) acetyltransferase has not been biochemically characterized. ...
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Thermodynamic Assessments
... All the experimental information (phase diagram, crystallography and thermodynamic properties) as well as all theoretical results.. on the system or.[r] ...
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