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Equilibrium Composition (equilibrium + composition)
Selected AbstractsA MATLAB toolbox for solving acid-base chemistry problems in environmental engineering applicationsCOMPUTER APPLICATIONS IN ENGINEERING EDUCATION, Issue 4 2005Chetan T. Goudar Abstract A MATLAB toolbox incorporating several computer programs has been developed in an attempt to automate laborious calculations in acid-base chemistry. Such calculations are routinely used in several environmental engineering applications including the design of wastewater treatment systems and for predicting contaminant fate and transport in the subsurface. The computer programs presented in this study do not replace student thinking involved in formulating the problem solving strategy but are merely tools that simplify the actual problem solving process. They encompass a wide variety of acid-base chemistry topics including equilibrium constant calculations, construction of distribution diagrams for mono and multiprotic systems, ionic strength and activity coefficient calculations, and buffer index calculations. All programs are characterized by an intuitive graphical user interface where the user supplies input information. Program outputs are either numerical or graphical depending upon the nature of the problem. The application of this approach to solving actual acid-base chemistry problems is illustrated by computing the pH and equilibrium composition of a 0.1 M Na2CO3 system at 30°C using several programs in the toolbox. As these programs simplify lengthy computations such as ionization fraction and activity coefficient calculations, it is hoped they will help bring more complicated problems to the environmental engineering classroom and enhance student understanding of important concepts that are applicable to real-world systems. The programs are available free of charge for academic use from the authors. © 2005 Wiley Periodicals, Inc. Comput Appl Eng Educ 13: 257,265, 2005; Published online in Wiley InterScience (www.interscience.wiley.com); DOI 10.1002/cae.20051 [source] Crystallization of Highly Supercooled Silicate MeltsADVANCED ENGINEERING MATERIALS, Issue 12 2006M. Roskosz Crystallization of liquids in the system CaO-MgO-Al2O3 -SiO2 at one atmosphere has been studied at temperatures between the glass transition (Tg) and the solidus. To determine the textures, compositions and unit-cell parameters of the crystalline phases, the authors have characterized the experimental charges over a wide range of length scales by scanning and transmission electron microscopy, electron microprobe analyses, X-ray diffraction, and Raman spectroscopy. With increasing temperature, crystals tend to reach the equilibrium composition, but the relative importance of thermodynamic and kinetic factors is a single function of T - Tg, regardless of liquid composition. This feature is of considerable practical interest as it provides the possibility, not only to predict, but also to control the composition of the crystallizing phases. [source] Globally convergent computation of chemical equilibrium compositionJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 7 2008Sunil Patil Abstract We report the Newton,Raphson based globally convergent computational method for determination of chemical equilibrium composition. In the computation of chemical equilibrium composition, an appearance of nonpositive value of number of moles of any component leads to discrepancy. The process of conditional backtracking and adaptive set of refining factors for Newton,Raphson steps are employed to resolve the problem. The mathematical formulation proposed by Heuze et al. (J Chem Phys 1985, 83, 4734) has been solved using proposed computational method, instead of empirical iterative formulation, as proposed by them. Results for the same numerical example, used by Heuze et al. (J Chem Phys 1985, 83, 4734) and White et al. (J Chem Phys 1958, 28, 751) are presented in addition to decomposition of Cyclotrimethylenetrinitramine for fixed temperature and pressure. It is observed that the proposed method is efficient and globally convergent. An even noteworthy finding is that the set of refining factors can be chosen from the range 0.1 to ,, where , may be greater than one depending on how smoothly system of nonlinear equations is dependant on corresponding variable. Related analysis and results are discussed. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 [source] The potential for abiotic organic synthesis and biosynthesis at seafloor hydrothermal systemsGEOFLUIDS (ELECTRONIC), Issue 1-2 2010E. SHOCK Geofluids (2010) 10, 161,192 Abstract Calculations are presented of the extent to which chemical disequilibria are generated when submarine hydrothermal fluids mix with sea water. These calculations involve quantifying the chemical affinity for individual reactions by comparing equilibrium compositions with the compositions of mixtures in which oxidation,reduction reactions are inhibited. The oxidation,reduction reactions that depart from equilibrium in these systems provide energy for chemotrophic microbial metabolism. Methanogenesis is an example of this phenomenon, in which the combination of carbon dioxide, hydrogen and methane induced by fluid mixing is far from equilibrium, which can be approached if more methane is generated. Similarly, the production of other organic compounds is also favorable under the same conditions that permit methanogenesis. Alkanes, alkenes, alcohols, aldehydes, carboxylic acids and amino acids are among the compounds that, if formed, would lower the energetic state of the chemical composition generated in mixed fluids. The resulting positive values of chemical affinity correspond to the thermodynamic drive required for abiotic organic synthesis. It is also possible that energy release accompanies biosynthesis by chemotrophic organisms. In this way, hydrothermal ecosystems differ radically from familiar ecosystems at Earth's surface. If captured, the energy released may be sufficient to drive biosynthesis of carbohydrates, purines, pyrimidines and other compounds which require energy inputs. [source] P,T,fluid evolution in the Mahalapye Complex, Limpopo high-grade terrane, eastern BotswanaJOURNAL OF METAMORPHIC GEOLOGY, Issue 5 2005K. HISADA Abstract Metapelites, migmatites and granites from the c. 2 Ga Mahalapye Complex have been studied for determining the P,T,fluid influence on mineral assemblages and local equilibrium compositions in the rocks from the extreme southwestern part of the Central Zone of the Limpopo high-grade terrane in Botswana. It was found that fluid infiltration played a leading role in the formation of the rocks. This conclusion is based on both well-developed textures inferred to record metasomatic reactions, such as Bt , And + Qtz + (K2O) and Bt ± Qtz , Sil + Kfs + Ms ± Pl, and zonation of Ms | Bt + Qtz | And + Qtz and Grt | Crd | Pl | Kfs + Qtz reflecting a perfect mobility (Korzhinskii terminology) of some chemical components. The conclusion is also supported by the results of a fluid inclusion study. CO2 and H2O ( = 0.6) are the major components of the fluid. The fluid has been trapped synchronously along the retrograde P,T path. The P,T path was derived using mineral thermobarometry and a combination of mineral thermometry and fluid inclusion density data. The Mahalapye Complex experienced low-pressure granulite facies metamorphism with a retrograde evolution from 770 °C and 5.5 kbar to 560 °C and 2 kbar, presumably at c. 2 Ga. [source] | ||||||||||