Difference between revisions of "Thermodynamics"
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* [[Media:MSE acid-base equilibria 2007.pdf | Kosinski, J. J., Wang, P., Springer, R. D., & Anderko, A. (2007). Modeling acid–base equilibria and phase behavior in mixed-solvent electrolyte systems. Fluid Phase Equilibria, 256, 34-41.(PDF)]] | * [[Media:MSE acid-base equilibria 2007.pdf | Kosinski, J. J., Wang, P., Springer, R. D., & Anderko, A. (2007). Modeling acid–base equilibria and phase behavior in mixed-solvent electrolyte systems. Fluid Phase Equilibria, 256, 34-41.(PDF)]] | ||
* [[Media:Amines and amine hydrochlorides.pdf | Lencka,Malgorzata M., Jerzy J. Kosinski, Peiming Wang, Andrzej Anderko. Thermodynamic modeling of aqueous systems containing amines and amine hydrochlorides: Application to methylamine, morpholine, and morpholine derivatives. Fluid Phase Equilibria 418 (2016) 160-174]] | * [[Media:Amines and amine hydrochlorides.pdf | Lencka,Malgorzata M., Jerzy J. Kosinski, Peiming Wang, Andrzej Anderko. Thermodynamic modeling of aqueous systems containing amines and amine hydrochlorides: Application to methylamine, morpholine, and morpholine derivatives. Fluid Phase Equilibria 418 (2016) 160-174]] | ||
| − | * [[Media:2016-OLI-SimSci-partnership Rasika Nimkar FINAL-rev.pdf | | + | * [[Media:2016-OLI-SimSci-partnership Rasika Nimkar FINAL-rev.pdf | Nimkar, R., Simulating refining overhead chemistry in Pro/II. Presented at the SimSci User Conference Pasadena, California September 2016]] |
* [[Media:CO2-salt-water.pdf | Springer, R. D., Wang, Z., Anderko, A., Wang, P., & Felmy, A. R. (2012). A thermodynamic model for predicting mineral reactivity in supercritical carbon dioxide: I. Phase behavior of carbon dioxide–water–chloride salt systems across the H2O-rich to the CO2-rich regions. Chemical Geology, 322-323, 151-171.(PDF)]] | * [[Media:CO2-salt-water.pdf | Springer, R. D., Wang, Z., Anderko, A., Wang, P., & Felmy, A. R. (2012). A thermodynamic model for predicting mineral reactivity in supercritical carbon dioxide: I. Phase behavior of carbon dioxide–water–chloride salt systems across the H2O-rich to the CO2-rich regions. Chemical Geology, 322-323, 151-171.(PDF)]] | ||
* [[Media:Chapter 7.pdf | Rafal, M., Berthold, J. W., Scrivner, N. C., & Grise, S. L. (1994). Models for Electrolyte Solutions. In S. I. Sandler, Models for Thermodynamic and Phase Equilibrium Calculations (p. 686). New York: Marcel Dekker, Inc.(PDF, 9.35 mB)]] | * [[Media:Chapter 7.pdf | Rafal, M., Berthold, J. W., Scrivner, N. C., & Grise, S. L. (1994). Models for Electrolyte Solutions. In S. I. Sandler, Models for Thermodynamic and Phase Equilibrium Calculations (p. 686). New York: Marcel Dekker, Inc.(PDF, 9.35 mB)]] | ||
Revision as of 09:48, 1 December 2017
OLI Thermodynamics and Concepts section will help provide users with an insight about basic concepts OLI software and the engine is built on.
Contents
General Thermodynamics and Fundamentals
- Calculation of pH in multiple solvents
- Conversion of Assays and Pseudo-components to OLI Species
- Electrical Conductivity and Ionic Radii
- H3OION in MSE databank
- Development of the Hydronium Ion for MSE
- Heat Capacity
- How is pH calculated when there is no H ion?
- MSE Density Parameter Update
- What is a "BINTER"?
- x-based and m-based activity coefficients in the solver
- Converting mole fraction based equilibrium constants to molality based values
OLI Modeling
- How to calculate fugacities when no vapor phase is present
- How to "Set" the partial pressure of a gas?
- Reaction Kinetics Overview in OLI Software (PDF, 2.5 MB, TIPS #80)
- Scaling Tendencies
- Sparingly Soluble Organics
- Standard Liquid Volume
- TRANGE
- True Species vs Apparent species
- Relative Humidity
Data Regression
- ASAP variable list
- Mixed Solvent Electrolyte ( MSE) model Regression Parameters
- Traditional Regression Parameters
OLI Papers and Presentations on Thermodynamics
- Anderko, A., Wang, P., & Rafal, M. (2002). Electrolyte solutions: from thermodynamic and transport property models to the simulation of industrial processes. Fluid Phase Equilibria, 194-197, 123-142. (PDF
- Kosinski, J. J., Wang, P., Springer, R. D., & Anderko, A. (2007). Modeling acid–base equilibria and phase behavior in mixed-solvent electrolyte systems. Fluid Phase Equilibria, 256, 34-41.(PDF)
- Lencka,Malgorzata M., Jerzy J. Kosinski, Peiming Wang, Andrzej Anderko. Thermodynamic modeling of aqueous systems containing amines and amine hydrochlorides: Application to methylamine, morpholine, and morpholine derivatives. Fluid Phase Equilibria 418 (2016) 160-174
- Nimkar, R., Simulating refining overhead chemistry in Pro/II. Presented at the SimSci User Conference Pasadena, California September 2016
- Springer, R. D., Wang, Z., Anderko, A., Wang, P., & Felmy, A. R. (2012). A thermodynamic model for predicting mineral reactivity in supercritical carbon dioxide: I. Phase behavior of carbon dioxide–water–chloride salt systems across the H2O-rich to the CO2-rich regions. Chemical Geology, 322-323, 151-171.(PDF)
- Rafal, M., Berthold, J. W., Scrivner, N. C., & Grise, S. L. (1994). Models for Electrolyte Solutions. In S. I. Sandler, Models for Thermodynamic and Phase Equilibrium Calculations (p. 686). New York: Marcel Dekker, Inc.(PDF, 9.35 mB)
- Wang, P., & Anderko, A. (2008). Modeling Thermal Conductivity of Concentrated and Mixed-Solvent Electrolyte Systems. Ind. Eng. chem. Res, 47, 5698-5709. (PDF)
- Wang, P., Anderko, A., & Young, R. D. (2002). A speciation-based model for mixed-solvent electrolyte systems. Fluid Phase Equilibria, 203, 141-176. (PDF)
- Wang, P., Anderko, A., Springer, R. D., Kosinski, J. J., & Lencka, M. M. (2010). Modeling chemical and phase equilibria in geochemical systems using a speciation-based model. Journal of Geochemical Exploration, 106, 219-225.(PDF)
- Wang, P., Anderko, A., & Young, R. D. (2004). Modeling viscosity of concentrated and mixed-solvent electrolyte systems. Fluid Phase Equilibria, 226, 71-82. (PDF)
- Wang, P., Kosinski, J. J., Anderko, A., Springer, R. D., Lencka, M. M., & Liu, J. (2013). Ethylene Glycol and Its Mixtures with Water and Electrolytes: Thermodynamic and Transport Properties. I & EC Research, 52, 15968-15987. (PDF)
- Wang, P., Kosinski, J. J., Lencka, M. M., Anderko, A., & Springer, R. D. (2013). Thermodynamic modeling of boric acid and selected metal borate systems. Pure Appl. Chem., 85(11), 2117-2144.(PDF)
