481045 Development of Green Technologies using Fluid Simulation Knowledge

Sunday, November 13, 2016
Continental 4 & 5 (Hilton San Francisco Union Square)
Mohammad Reza Dehghani, Chemical Engineering, Iran University of Science and Technology, Tehran, Iran (Islamic Republic of)

Research statement

My research interests can be categorized in the broad area of complex fluid simulation and its applications in industrial and environmental aspects. I am predominantly concerned with phase equilibrium and understanding the application of complex systems such as micro-emulsions, aqueous two phase systems, Ionic liquids as green solvents. Theoretical and simulation techniques are utilized to generate important insights into how the inter particle forces influence the behavior of such systems over a broad range of temperature and pressure. Phase equilibrium can play great role in various fields such as polymer synthesis, reservoir engineering, nano materials… 

Research Interests:

  • Application of micro-emulsions for synthesis of nanomaterials and nano catalysts

Microemulsions are colloidal ‘nano-dispersions’ which stabilized by a surfactant film. These thermodynamically stable dispersions can be considered like a Nano-reactors which can be utilized to carry out chemical reactions to synthesize nanomaterials. In fact using micro emulsions synthesis parameters are easily controlled to produce tailor-made products down to a nanoscale level with new and special properties. Due to their unique properties, namely, ultralow interfacial tension, large interfacial area, thermodynamic stability and the ability to solubilize otherwise immiscible liquids. The uses and applications of microemulsions are numerous in chemical and biological fields.

  • Application of aqueous two phase systems(ATPS) in separation of bio molecules

Nowadays demands for purified bio-molecules are growing up. For many years chromatography was known as the most common way for purification of both single and double-stranded nucleic acids in industrial scale . But because of its high cost and operational difficulties in scale up, attempts for replacing such systems have been in progress in last decades. Aqueous two-phase systems (ATPSs) as a proper alternative have several preferences in comparison with chromatography technics especially easiness in scale up and lower costs. Furthermore ATPSs have the ability to combine two or more steps of purification process such as mixing, concentration and separation into one which makes the method more applicable.

  • Application of Ionic liquids as a green solvent

During recent years considerable attention has been paid to the application of IL’s as green solvent in various processes such as gas sweetening, CO2 capturing, absorption VOCs and solvent extraction processes. My research in this area can be divided into three main categories: a considerable effort have been focused on the synthesis of IL’s for specific applications. In the second category, I am trying to report experimental data on solubility of gases in IL’s. finally, modeling of gas solubility in ionic liquids. 

  • Phase equilibrium of reservoir fluids in the presence of Surfactant and brine

Reservoir fluid under extreme conditions of temperature and pressure are of fundamental importance in oil industry, as well as being ubiquitous in nature. Usually surfactants are injected to the reservoir for enhanced oil recovery. Modeling of phase equilibrium in the presence of electrolytes as well as surfactants is really complicated and needs a lot of research in this field. Conventional equations of state need improvement for application in this field. I have focused on theoretical as well as experimental study on phase behavior of reservoir fluids in the presence of surfactants, electrolytes.

  • Thermodynamics of electrolyte solution

Industrial technologies make use of semi-empirical thermodynamic models extrapolated to extreme conditions (high temperatures, high (azeotropic) concentrations and high pressures). Molten salts are proposed as heat carriers. Pharmaceutical companies are designing processes with organic electrolytes and proteins. Nowadays, the development of accurate correlations and predictive models for thermo-physical properties of electrolyte solutions is highly desirable. Electrolyte thermodynamics concepts can be extended to describe the properties of ionic liquids, radioactive and biological materials. Theories of electrostatics and thermodynamics have to be combined and extended for modeling these novel materials at extreme conditions. Parameter estimation for thermodynamic models can be formulated through the use of advanced optimization algorithms constrained so that they predict accurately the observed number of phase splits, phases and azeotropes.

Teaching Interests:

I have taught several chemical engineering courses during last 10 years at the Iran University of Science and technology which gave me teaching ability and a variety of educational skills. At the undergraduate level, I have enough experience in teaching of following courses: Material and Energy Balances, Thermodynamics I&II, Mass Transfer, Computer aided process engineering (using ASPEN HYSYS simulation environment, Petrochemical processes (3 semesters, Process safety.

At the graduate level I have taught following courses: Advanced Thermodynamics, Advanced kinetic & Reaction, PVT simulation, Thermodynamics of reservoir fluids.

Future Plan

As a long-term plan, I am planning to apply my thermodynamic knowledge in technology development. Knowledge about phase behavior of mixture is an essential tools in process design, material synthesis and so on. In short-term I have planned to commercialize a new oxidative-extractive desulfurization process based on Ionic liquids.

Selected Publications:

  1. Partitioning of pyrimidine single stranded oligonucleotide using polyethylene glycol sodium sulfate aqueous two-phase systems; experimental and modeling, Fluid Phase Equilibria 432 (2017)45-53
  2. Removal of thiophene from model diesel oil with nitrate based ionic liquids at several temperatures, Journal of Molecular Liquids 221 (2016) 1104-1110
  3. An Efficient Workflow for Production Allocation During Water Flooding, Journal of Energy Resources Technology 139 (3), 032902 (2016)
  4. A simple accurate model for prediction of Petroleum Fractions physical Properties, Korean Journal of Chemical Engineering 33: (2016) 2930. 
  5. Oxidative desulfurization of Thiophenes using supported Dawson catalyst. Accepted for publication in Petroleum Research Journal. (2016)
  6. Experimental measurement and thermodynamic modeling of CO2 solubility in aqueous solutions of morpholine, Journal of Molecular Liquids, 214 (2016) 411-417
  7. Novel liquid–liquid equilibrium data for six ternary systems containing IL, hydrocarbon and thiophene at 25 °C, Fluid Phase Equilibria, 412 (2016) 21-28
  8. Phase behavior of glycol ether surfactant systems in the presence of brine and hydrocarbon: experiment and modeling, Fluid Phase Equilibria, 414 (2016) 101-110
  9. Nanostructures in clear and homogeneous mixtures of rapeseed oil and ethanol in the presence of green additives, Colloid and Polymer Science 293, Issue 11(2015) 3225-3235
  10. Effects of salts and sucrose on the phase behavior of ternary mixtures of water, decane, and mono-ethylene glycol butyl ether, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 477(2015) 19–25
  11. An investigation of the fish diagrams of water or brine/decane or dodecane/propylene glycol ether (C3P1 or C3P2) systemsJournal of Molecular Liquids 206 (2015) 170-175

12. Modeling adsorption in binary associating solvents using the extended MPTA model, Adsorption 2014, 1-9

13. Thermodynamic Modeling of Aqueous Ionic Liquid Solutions Using PC-SAFT Equation of State, Ind. Eng. Chem. Res., 2012, 51 (30), pp 10274–10282

14. Application of PHSC Equation of State in Prediction of Gas Hydrate Formation Condition, Fluid Phase Equilibria, 2012, 333, p.27-37

15. Modeling CO2 Solubility in Aqueous N-methyldiethanolamine Solution by Electrolyte Modified Peng–Robinson Plus Association Equation of State, Ind. Eng. Chem. Res., 2012, 51 (29), pp 9875–9885

  1. 16. Prediction of gas hydrate formation condition in the presence of thermodynamic inhibitors with the Elliott-Suresh-Donohue Equation of State , Journal of Petroleum Science and Engineering , 77 ( 2011) 93-103
  2. 17. Simplified Local Density Model for Adsorption of Pure Gases on Activated Carbon using Sutherland and Kihara Potentials, Microporous and Mesoporous Materials 136 (2010) 1–9 

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