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Stilbite SS composition in metabasalts is a sensitive function of temperature, fluid composition, coexisting minerals (especially silica polymorphs) and geothermal gradient. Dong, S. We present a reduction-consistent and thermodynamically consistent formulation and an associated numerical algorithm for simulating the dynamics of an isothermal mixture consisting of N (N ⩾ 2) immiscible incompressible fluids with different physical properties (densities, viscosities, and pair-wise surface tensions). Stepurko, Elena N. ; Paulechka, Yauheni U. ; Blokhin, Andrey V., E-mail:; Kabo, Gennady J. ; Voitekhovich, Sergei V. ; Lyakhov, Alexander S. ; Kohut, Sviataslau V. ; Kazarovets, Tatiana E. 2014-09-20. Gailhanou, H. ; Rogez, J. ; Olives, J. ; Amouric, M. ; Van Miltenburg, J. ; Michau, N. In the context of nuclear waste repositories in argillaceous formations, it is necessary to assess the geochemical behaviour of natural and engineered clay barriers, namely by the stability of clay minerals over long periods of time. Understanding conceptual components of the enthalpy of solution nacl. • Heat capacity, entropy. 15 K previous reviews carried out unnecessary corrections to the experimental enthalpy measurements and therefore arrived at distorted values for the thermodynamic properties and since these corrections differed from one review to the next then the situation existed where different sets of thermodynamic tables existed and there was no way to suggest which was the correct one. Analysis of water sorption isotherms of amorphous food materials by solution thermodynamics with relevance to glass transition: evaluation of plasticizing effect of water by the thermodynamic parameters. Gong, Weiping; Gaune-Escard, Marcelle.

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Zhou, Fuli; Hou, Baohong; Tao, Xiaolong; Hu, Xiaoxue; Huang, Qiaoyin; Zhang, Zaixiang; Wang, Yongli; Hao, Hongxun. ► The alkanols were methanol and ethanol. ► γ-AlON single-crystals exhibit highly elastic anisotropy. Proceedings of the XV International conference on chemical thermodynamics are performed. The phase-field framework relies on the solution of high-order, nonlinear partial differential equations. Understanding conceptual components of the enthalpy of solution positive. In the interstitialcy model the high frequency thermodynamic liquid state shear modulus is given by G(T) = G 0 exp [-γ(T/T 0 - 1)], where G 0 is the shear modulus at a reference temperature T 0, which can be taken as the glass temperature.

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Graphical abstract: Thermodynamic properties of ionic materials may be readily estimated by summation of the properties of individual ions, by summation of the properties of 'double salts', and by correlation with formula volume. We have considered the structure of atoms, discrete molecules, complex network solids, and metals. The solubility values were correlated by the Wilson model, NRTL model and UNIQUAC model. Pharmaceutical cocrystal formation is a direct way to dramatically influence physicochemical properties of drug substances, especially their solubility and dissolution rate. In this work, the Q-electrolattice equation of state (EOS is used to model vapor pressure, mean ionic activity coefficient, osmotic coefficient, and liquid density of sixteen methanol and ten ethanol solutions containing single strong 1:1 and 2:1 salts. Understanding conceptual components of the enthalpy of solution definition. The thermodynamic characteristics of the samples under study and investigated earlier, poly(phenylene-pyridyl) dendrons decorated with dodecyl groups of the same generations have been compared and discussed. Costa, Viviana C. P. da; Hwang, Barrington J. ; Eggen, Spencer E. ; Wallace, Megan J. ; Annunziata, Onofrio. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory.

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The units used for various properties are joules per mole (J. mol - 1). A more universal and flexible mode of CTserver access involves making remote procedure calls from user programs directly to the server public interface. This new edition sees significant updates to the data presented for air, argon, carbon monoxide, deuterium, ethane, helium, hydrogen, krypton, nitrogen and xenon. The virial series of the compression factor Z = 1+Bρ+Cρ 2 +… and other properties leads the problem to the solution of a recursive set of linear ordinary differential equations for the B, C. Analytic solutions of the B equation for Argon are used to study the stability of our approach and previous ones under perturbation errors of the input data. Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. So for example, in a solution of the sugar glucose (in water), glucose molecules are the solute and water molecules are the solvent. A protic solvent is a solvent that carries a hydrogen bond between an oxygen as in a hydroxyl group or a nitrogen as in an amine group.

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We also present calculated results for the composition dependence of the atomic volumes in random solid solutions with bcc, fcc and hcp structures. Surfactant-infused nanoparticle-laden interface problems are difficult to deal with because of the many-body interactions and interfaces involved at the meso-nanoscales. Calculated values of the {100} and {111} Al/Al 3 Sc interfacial energies at zero temperature are, respectively, 192 and 226mJ/m 2. Benedetti, A. ; Cilense, M. ; Vollet, D. 1982-01-01. This parameterized model will be further implemented in geochemical software packages and can facilitate the calculation of aqueous equilibrium for reactive transport codes. Highlights: • Elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are calculated by first principles. Our results show the changes undergone by the structure and phase transition of the nanoconfined fluids as a result of energy effects. TEA, unlike MEA, DEA and MMEA, has a salting out effect towards sulfur dioxide because of competing hydration that promotes sulfite «onium» salts hydrolysis. Moreover, we use contact Hamiltonian dynamics to represent thermodynamic processes in a way that resembles the classical Hamiltonian formulation of conservative mechanics and we show that the relevant Hamiltonian coincides with the irreversible entropy production along thermodynamic processes. In the present review the experimental values have been used without correction for calibration and therefore again represent a superior set of tables. Moskalenko, V. ; Dohotaru, L. ; Cebotari, I. D. The diagram approach proposed many years ago for the strongly correlated Hubbard model is developed with the aim to analyze the thermodynamic potential properties. Lee, T. S. The EMF values in the fused salt cells of the type U(α)/KCl--LiCl--BaCl 2 eutectic, UCl 3 /U--Hg alloy, for the different two-phase alloys in the uranium--mercury system have been measured and the thermodynamic properties of this system have been calculated.

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The Sn-Ta system has two intermetallic phases, TaSn2 and Ta3Sn, with three solution phases: bcc, body centered tetragonal (bct) and diamond. ► The thermodynamic properties were used to calculate the energy and exergy return on investments for three cases. Iso-octane, a fuel for which the thermodynamic properties are well known, was used as a standard to calibrate the apparatus. The first-principles-computed solid-solubility limits for Sc in bulk fcc Al are found to be underestimated significantly in comparison with experimental measurements. A computational study at the G3(MP2)//B3LYP and G3 levels has been carried out. Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules.

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In the last years, spin ice systems have increasingly attracted attention by the scientific community, mainly due to the appearance of collective excitations that behave as magnetic monopole like particles. ► The energy, entropy, and exergy was determined for each intermediate product by assuming the products were ideal solutions. 1 ionic strength for both forward and backward reactions at 25 degree C by batch technique. We compute conserved and thermodynamic quantities of these black holes (such as temperature, entropy, electric potential, charge and mass) and show that these quantities satisfy the first law of thermodynamics. We correlate dynamic properties of hydration water molecules, i. translational and rotational mobility, to their thermodynamics. Due to the differences of solubility characteristics between solid and liquid phase, the solubility parameters of liquid and solid phase are calculated by a modified model. Several approaches for ab initio to empirical force field parameterization are discussed. This approach reduces the computational cost to estimate thermodynamic properties from molecular simulations for over 130, 000 tested parameter combinations from over 1000 CPU years to tens of CPU days. Wu, R. ; Lee, L. ; Cochran, D. This paper exhibits on the molecular level, the relationships between the microscopic structure and thermodynamic properties of dilute supercritical solutions by application of the integral equation theories for molecular distribution functions. 32 M KNO 3) and temperatures (25-45 deg. Brown, J. ; Bollengier, O. ; Vance, S. Water competes with silicates as the main constituent of solid bodies in the outer solar system.

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Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. Its main aim is the understanding of the complex structural features of these atropisomeric molecules, characterized by the presence of many conformers with hindered rotations, and of the role of atropisomerism in the physicochemical properties of their aqueous solutions. Resulting large deviations show the need for a revision of those assignments. The thermodynamic parameters of each phase in the Ag-Re (Re: Gd, Nd) binary systems were obtained, and an agreement between the calculated results and experimental data was obtained in each binary system. They are expressed in the temperature scale ITS-90 and the 2008 Reference-Composition Salinity Scale. These data can be directly treated according to the classical thermodynamic relationships drawn from the Gibbs–Duhem expression to evaluate the activity and osmotic coefficient of the aqueous solutions of electrolytes and non-electrolytes, and, in the case of electrolytes, allow determination of solubility of the solute. The chemical additives studied are glycerol and raffinose as CPAs, an AFP (Type III, molecular weight = 6500), and NaCl as a cryosurgical adjuvant. Not only that - but since the solute and solvent are in contact with each other - there must be some kind of molecular interaction between the two types of molecules. The mole fraction of a component in a mixture is the relative proportion of molecules belonging to the component to those in the mixture, by number of molecules. However, in order to model metal casting processes in a meaningful way it is essential to have the basic properties of these materials in their molten state, solid state as well as in the mixed state of solid and liquid.

The thermochemical properties of the aluminate ion have been determined from the solubilities of the aluminum hydroxides and oxyhydroxides in alkaline solutions between 20 and 350/degree/C. In the transformation processes of the planet Earth, water is an essential component. Due to the high osmotic pressures of the brine concentrates, reverse osmosis, the most common desalination technology, is impractical. The equilibrium constant and the molar Gibbs free energy of nanoadsorption were found to increase with smaller nanoparticle size. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. The results show that the wax appearance temperature and the amount of weight precipitated can be predicted well with the experimental data. Tables of the thermodynamic properties [C p circ, Φ=-(G -H(0)/T, S, H -H(0), Δ f H, Δ f G)] of these hydroxides in the condensed and gaseous states have been calculated using the results of the analysis and some estimated values. 5 Ni 10 Be 225 alloy does not support the shoving model, but the thermodynamic properties can be understood in terms of mixed interstitials composed of metal-beryllium complexes. The technological theme of the Symposium was the application of thermodynamics to the understanding of the chemistry of irradiated nuclear fuels and to safety assessments for hypothetical accident conditions in reactors. The barrier to internal rotation is less than 2100 J/mol. What force would oppose or favor the system moving from Stage to D? The experimental data comprise thermodynamic properties (density, apparent molar volume, and partial molar volume at infinite dilution), transport properties (self-diffusion and shear viscosity), structural properties (radial distribution functions and degree of hydrogen bonding), and dielectric properties (dielectric spectra and static permittivity).

Silva, R. J. ; Nitsche, H. The object of the experimental program at Lawrence Berkeley Laboratory is to identify gaps or conflicts in thermodynamic data on the solubilities of compounds and on the formation of solution complexes of waste radionuclides needed for the reliable prediction of solution concentrations. The different families of models have been compared to experimental measurements performed on a sodic smectite MX80. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. It was firstly revealed that the entropy of specific interactions of amines with neat methanol can be about zero or positive. The analytic structure of the distribution function is investigated and found to have no singularities in the physical region when the parameter α lies in the range 0 V of the D-dimensional excluson gas. We further observe a thermodynamic equivalence between nonequilibrium and equilibrium steady-states for polymeric systems. Results can be tabulated, plotted, or downloaded from the VLab website according to user's preference.

The thermodynamic stability of the compounds in both the crystalline and gaseous phases was evaluated by the determination of the Gibbs energies of formation and compared with the ones reported in the literature for 2, 6-dimethylnaphthalene.