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15) K by using an equilibrium method. The importance of short-range order on the calculated values of Δ m E for hcp Al-Ti alloys is demonstrated. Van Speybroeck, Veronique; Gani, Rafiqul; Meier, Robert Johan. The metal-induced effects of foreign elements on the thermodynamic properties of the parent glass were also investigated in terms of the influence of the elemental specific heat of the added elemental metal as well as the thermal stability and glass-forming ability of the glasses. We examine the thermodynamical properties of a number of asymptotically flat, stationary (but not static) solutions having conical singularities, with both connected and nonconnected event horizons, using the thermodynamical description recently proposed in [C. Herdeiro, B. Kleihaus, J. Kunz, and E. Radu, Phys. The utility of halogen bonding for controlling self-assembly in the solid state is evident from a broad spectrum of applications in crystal engineering and materials science. Richet, P. ; Gillet, P. ; Fiquet, G. Understanding conceptual components of the enthalpy of solution of. Thermodynamic modeling of experimental or natural-phase equilibria has become an integral part of petrology. ITC is thought to require protein and ligand solutions of high quality, meaning both the absence of contaminants as well as accurately determined concentrations. Disruption of solvent-solvent hydrogen bonds can be regarded as the most important step during dissolution of amine in methanol.
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2009) wrote, "The creation of thermodynamic databases may be one of the greatest advances in the field of geochemistry of the last century. " While in quantum field theory CPT invariance is a theorem confirmed by experiments, the symmetry principles applied to macroscopic phenomena or to the whole of the Universe represent only hypotheses. Liu, Yajun; Wang, Guan; Wang, Jiang; Chen, Yang; Long, Zhaohui. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups. In addition, since the analysis is done numerically the method is relatively cheap. We study the thermodynamic behaviour of Inozemtsev's long-range elliptic spin chain using the Bethe ansatz equations describing the spectrum of the model in the infinite-length limit. Svoboda, Jiří; Fischer, F. Understanding conceptual components of the enthalpy of solution table. D. Roč.
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Essential problems have been discussed based on the classical bibliographical items on the subject. Algebra method results are clearly different from data of simple harmonic oscillator and the related algebra method results are no longer analytical but numerical and are superior to simple harmonic oscillator results. The following thermodynamic properties have been calculated in these codes: enthalpy, heat capacity, entropy, vapor pressure, heat of vaporization, density, volumetric thermal expansion coefficient, compressibility, and thermal pressure coefficient. The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell methods. The temperature dependence of the calculated interfacial free energies is found to be very weak for {100} and more appreciable for {111} orientations; the primary effect of configurational disordering at finite temperature is to reduce the degree of crystallographic anisotropy associated with calculated interfacial free energies. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Changes in the protein volumes are then followed as a function of pressure, allowing for conformation-specific protein compressibility values to also be obtained. The explicit expressions of the lattice constant, thermal expansion oefficient, and the specific heats of the bcc metals are derived within the fourth order moment approximation. The conserved black hole charge and masses as well as the black entropy, temperature, and electric potential have been calculated from the geometrical and thermodynamical approaches, separately. Full Text Available The literature data on the thermodynamics of ethanolamines onium cations dissociation have been systematized and generalized.
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The challenge today is to evaluate thermodynamic data for internal consistency, to reach a better consensus of the most reliable properties, to determine the degree of certainty needed for geochemical modeling, and to agree on priorities for further measurements and evaluations. This is in favour of the theory of hydrophobic solvation, for which a larger and more stable structure of the water molecules is expected around a solute molecule. Abstract: The elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic Debye model. 15 K and the ionic strength of I = 0.
Núñez, M A; Medina, L A. In particular, an aqueous solution environment is important for biomaterials such as hydroxyapatite studied here. Enthalpy, the sum of the internal energy and the product of the pressure and volume of a thermodynamic system. Hygroscopy is the ability of a substance to attract water molecules from the surrounding environment through either absorption or adsorption. In order to include the water structure and hydration effect, we have used an effective interaction obtained from molecular dynamics of each ion and a hydrophobic surface combined with PB equation.