Energy and Fuel Processing, Catalysis
Research in the areas of energy, fuel processing and catalysis at Texas A&M at Qatar’s Chemical Engineering Program is conducted by several of our faculty members. The overall goal is the development of future technologies and products for oil and natural gas processing and monetization. This is being achieved by addressing both fundamental science and practical engineering problems related to these technologies.
Currently focus of the studies done by our research groups is on:
- Fluid Properties (e.g. thermodynamic properties of fluids measured both experimentally and with the support of the computational chemistry, phase behavior studies, physical and chemical characteristics of fluids, etc.)
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Gas Processing Technologies (Gas-to-Liquid technology: catalysts, reactors, fluids and fuels formulation and properties, experimental and modeling, safety of gas processing technologies, etc.)
State-of-the-art laboratories presently existing at Texas A&M at Qatar include:
- Applied Catalysis and Reaction Engineering Laboratory.
- Fuel Characterization Laboratory.
- Sustainable Energy Research Laboratory.
Applied Catalysis and Reaction Engineering Laboratory
This laboratory has ventilated hoods, cylinder cabinets (for flammable and poisonous gases) and CO/flammable detectors. At the present time we have two fixed bed reactors (ca. 30 cc), one slurry reactor unit (100 ml), and several gas chromatographs for analysis of gas and liquid products: Agilent 7890, Carle AGC 400, Bruker 450, and Varian 3400 Series, plus GC/MS unit by Agilent (5975C).
Instruments for catalyst characterization are: BET surface area analyzer (Micromeritics - TriStar); Simultaneous TGA/DSC unit (TA Instruments – Model Q600), Multipurpose Catalyst Characterization Unit for temperature-programmed reduction, oxidation and/or desorption studies (Micromeritics –AutoChem II 2920), Pulse Chemisorption unit (Micromeritics – Pulse Chemisorb 2705), FTIR and Raman spectrometer (ThermoScientific).
Projects:
Intensifying methane reforming by combining carbonate and chemical looping
The capture and storage of CO2 produced in industrial processes is necessary in order to mitigate the effects of global warming. Climate change dictates major process intensification, with highly efficient processes demonstrating effective heat integration. Production of high purity hydrogen via sorption enhanced methane chemical looping reforming is a novel concept that complies with the abovementioned principles. The process comprises of (a) methane reforming in the presence of a suitable CO2 sorbent, driving favorably the thermodynamics of the reaction and allowing lower operation temperatures and generation of high purity hydrogen and (b) chemical looping MeO/Me of the reforming catalyst providing useful heat to both the reforming reaction and the regeneration of the sorbent. We plan to develop novel materials with high oxygen storage capacity and sorbents with high CO2 fixing capacity and evaluate their performance under actual reforming conditions on a laboratory scale. In parallel, process design will be undertaken, including flow diagram of the proposed novel concept and detailed simulations for optimizing heat and material flows.
Lead Principal Investigator / Coordinator
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Bukur, Dragomir
Professor
Professor
Principal Investigators
Professor Angeliki Lemonidou
Aristotle University of Thessaloniki, Greece
Aristotle University of Thessaloniki, Greece
Utilization of MRI and NMR in the Visualization of Fischer-Tropsch Synthesis Reaction Behavior
The primary commercial process of Gas-to-Liquid technology for the production of liquid hydrocarbons and value-added chemicals involves the Fischer-Tropsch synthesis (FTS) process. Even though the FTS technology has existed for the past 85-years, it is still facing several fundamental challenges attributed to a lack of essential knowledge about the in situ behavior of the reactive flow profile and its heat and mass transfer limitations. In addition to this, there are still several unresolved mysteries in relation to the complex nature of the synthesis process/reactions coupled with certain technical difficulties associated with its thermo physical characteristics. This study is aimed at the utilization of both Nuclear Magnetic Resonance (NMR) and Magnetic Resonance Imaging (MRI) in the measurement of the in situ reaction behavior of FTS in conventional reaction media (gas phase) and in the supercritical phase. The latter is a unique reaction medium that leverages certain advantages of the current commercial technologies. Our investigations are focused on the visualization of the FTS reactive fluid flow pattern to understand the relationships between catalyst structure, reaction media and hydrodynamics in the aforementioned reaction conditions as well as to quantify the accessibility of the reactants and primary products to the catalyst particles. These findings will be used to develop detailed kinetic and thermodynamic models for the FTS reaction under typical process conditions. Our proposed research work will facilitate for the development of the next generation GTL technology that may further support Qatar’s leadership in the GTL market.
Lead Principal Investigator / Coordinator
Elbashir, Nimir
Professor of Chemical Engineering | Professor of Petroleum Engineering | Director, TEES Gas & Fuels Research Center Chairman, ORYX GTL Gas-to-Liquid Excellence Program
Professor of Chemical Engineering | Professor of Petroleum Engineering | Director, TEES Gas & Fuels Research Center Chairman, ORYX GTL Gas-to-Liquid Excellence Program
Principal Investigators
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Castier, Marcelo
Professor
Professor
Development and Characterization of high strength steel for down-hole application in sour environment with superior corrosion an wear resistance
The proposed research program will design and fabricate high carbon and nitrogen austenitic stainless steel for down-hole applications. This alloy will need to withstand higher production and transport capacities in combination with aggressive corrosion environments. The forging quality steel will have high wear resistance and superior corrosion resistance in CO2 and H2S environments for use as steel tubular as well as drill collar. The developed steel shall have good strength and toughness. The first initiative will be to install the autoclave testing facility in which TAMUQ/CSM can investigate high strength tubular in the aggressive environment of acid gas, sour, CO2, brine, and their combinations at various temperatures, pressures and recirculation modes that simulate the processing environment. The second initiative will be to evaluate various tubular materials in specific corrosive environments. This project will involve graduate students using their PhD thesis as the vehicle to achieve advancement in corrosion studies applicable to oil and gas industry. A systematic analytical work with various types of materials and environment will allow the development of predictive models relating the material composition, microstructure and properties to its performance in a given environment.
An additional goal of this work will be to develop new graduate-level projects that will grow into the TAMUQ Corrosion Research Program
Principal Investigators
Brajendra Mishra
Colorado School of Mines (CSM)
Colorado School of Mines (CSM)
Kinetics of Slurry Phase Fischer-Tropsch Synthesis on a Cobalt Catalyst
The Fischer-Tropsch synthesis (FTS) converts syngas (H2 and CO) obtained from a feedstock (e.g. natural gas, coal or biomass) to hydrocarbon liquids. We propose to develop a kinetic model for Fischer-Tropsch synthesis and determine the necessary parameters from experimental data using a stirred tank slurry reactor over a wide range of process conditions. Rational reactor design is based on a detailed knowledge of reaction kinetics, coupled with mass, energy and momentum balances for a given reactor system. The existence of a reliable comprehensive kinetic model for Fischer-Tropsch synthesis would likely facilitate improvements in design of commercial reactors. Quantum mechanics calculations (UBI-QEP and TST) will be used to provide initial values for some of the model parameters in order to speed up convergence of optimization methods for final parameter estimation. Model parameters will be estimated from experimental data using regression methods, and their importance will be based on statistical testing and physico-chemical criteria. The project also addresses the fact that the FTS process requires a catalyst, the selection of which is determined by the external conditions - the nature of the feedstock, the temperature, the pressure, for example. Accordingly, we investigate the effect of reduction promoters on catalyst performance (activity, product selectivity’s, and stability). Particular effort is paid to determine which, if any, of the reduction promoters (Pt, Pd, Re, or Ru) form alloys with cobalt, and whether such alloying is beneficial. Catalyst characterization studies provide insight on interactions between cobalt and promoters, as well as between cobalt and the alumina support at the atomic level. The kinetic model developed in this study, coupled with the appropriate conservation equations and transport properties for a given reactor configuration (fixed bed or slurry bubble column), would be a valuable tool for optimizing product yield, simulating the plant design, and evaluating the economic cost benefits. Catalyst characterization studies will provide insight on interactions between cobalt and promoters, as well as between cobalt and the alumina support at the atomic level.
Lead Principal Investigator / Coordinator
Bukur, Dragomir
Professor
Professor
Principal Investigators
Jacobs G
University of Kentucky
University of Kentucky
Development of Novel-Fischer Tropsch Reactor Technology for Operation in Near Critical and Supercritical Fluids Condition
The Fischer-Tropsch synthesis (FTS) converts syngas (H2 and CO) obtained from a feedstock such as natural gas, coal or biomass) to hydrocarbon liquids. Simplistically, a supercritical fluid is a fluid above its critical point with a liquid-like density but a relatively low viscosity. The fluids are good solvents and hence are attractive as reaction media. Our project designs an advanced reactor system for Fisher-Tropsch synthesis – the underpinning of Gas-to-Liquid (GTL) technology - that utilizes these features, particularly that the synthetic hydrocarbon liquid mixture is the medium in the supercritical state. We will concentrate on reactor configurations that employ a pressure drop to separate and recycle unreacted syngas and the supercritical solvent (the light hydrocarbon fractions). We will simultaneously evaluate and optimize the contribution of the reaction parameters (such as the temperature, pressure, the composition of the solvent) to both the phase behavior of the reaction mixture and the underpinning reaction kinetics. The overall process design will be optimized using an advanced process integration technique coupled with a sophisticated dynamic control system. The performance of the designed systems will be evaluated and tested experimentally.
Lead Principal Investigator / Coordinator
Elbashir, Nimir
Professor of Chemical Engineering | Professor of Petroleum Engineering | Director, TEES Gas & Fuels Research Center Chairman, ORYX GTL Gas-to-Liquid Excellence Program
Professor of Chemical Engineering | Professor of Petroleum Engineering | Director, TEES Gas & Fuels Research Center Chairman, ORYX GTL Gas-to-Liquid Excellence Program
Principal Investigators
Roberts CB
Auburn University
Auburn University
Characterizations and Formulation of Synthetic Jet Fuels
The need for cleaner burning fuels for the aviation industry is growing more than ever due to recent strict global environmental regulations from Europe, US, Japan and currently extended to several others counties in Asia. Even though the current market for aviation fuels is dominated by the conventional crude oil kerosene (e.g. fuels or jet A and jet A-1), major contributor in the aviation business such as Qatar Airways start looking for cleaner alternatives such as blended jet fuels (jet A-1 with synthetic jet fuels from GTL). Nevertheless, moving beyond the 50-50 blend towards more synthetic GTL jet fuels requires lots of efforts to understand influence of fuel molecular structure on its properties and combustion performance.
Dr. Elbashir’s team is currently running detailed investigations on the properties of GTL synthetic jet fuels to look for their potentials to replace existing crude-oil jet fuels. This project is funded by QSTP (total funding around US$2.45 millions) and it represents unique international collaboration between academia and industry. The industry collaborator is Shell, the world-leading fuel manufacturer represented by Qatar Shell Research and Technology Center and Shell Global Solution (Aviation Department in UK), in addition to considerable consultation on fuel properties that would provided by Rolls-Royce scientists. A major part of the research work will be conducted in Qatar at Texas A&M University and the other part will be conducted in the United Kingdom at the University of Sheffield. Dr. Elbashir has built the Fuel Characterization Lab of Texas A&M University at Qatar. With the support of Texas A&M at Qatar Dr. Elbashir has built an advanced fuel characterization lab to conduct this research project and other related activities related to the characterization and formulations of synthetic fuels and value-added chemicals. This lab contains fifteen advanced characterization equipment to measure the physical & chemical properties of fuels in addition to identify their molecular structure. A sophisticated data quality system has been developed in consultation and support of Qatar Shell Research & Technology Center.
Lead Principal Investigator / Coordinator
Elbashir, Nimir
Professor of Chemical Engineering | Professor of Petroleum Engineering | Director, TEES Gas & Fuels Research Center Chairman, ORYX GTL Gas-to-Liquid Excellence Program
Professor of Chemical Engineering | Professor of Petroleum Engineering | Director, TEES Gas & Fuels Research Center Chairman, ORYX GTL Gas-to-Liquid Excellence Program
Principal Investigators
Willem Scholten
Qatar Shell Research and Technology Center
Qatar Shell Research and Technology Center
Equations of State for Confined Fluids
The separation of components from fluid mixtures is a major aspect of the design and operation of natural gas processing plants, oil refineries, and chemical processes. The cost of separations that exploit volatility differences, such as distillation, may be high when such differences are small or cryogenic conditions are necessary. Adsorption in porous solids is among the alternative separation methods used in the oil and gas and chemical industries. Modeling this phenomenon involves understanding the behavior of fluids confined inside small cavities. This knowledge is also useful to predict the behavior of oil inside reservoir rocks. The objective is to develop thermodynamic models for fluids confined in cavities with well-defined geometries. The emphasis is on equations of state, derived within the framework of the generalized van der Waals theory, capable of correlating and predicting adsorbed amounts, composition, and heat effects associated with adsorption processes in porous solids. Another goal is to model fluid behavior in heterogeneous solids, i.e., rocks or adsorbents with pores of various sizes and characteristic interactions with the molecules of the fluid. A third objective is to predict conditions in which there is condensation in some of the pores but not in others, as in the gas-oil contact region of oil reservoirs.
Lead Principal Investigator / Coordinator
Castier, Marcelo
Professor
Professor
Principal Investigators
Stanley I Sandler
University of Delaware
University of Delaware
Equations of State for Polar and Electrolyte Solutions
Polar and electrolyte solutions (i.e., those that contain ionic species) are present in many industrial processes. Particularly relevant to the Gulf countries are desalination processes, by evaporation or reverse osmosis, oil-brine separations in oil and gas production, and amine-based recovery processes for carbon dioxide. This project has two branches. In the first of them, the Mattedi-Tavares-Castier (MTC) equation of state is being applied to several systems to determine phase equilibrium conditions, enthalpies of vaporization, and sound speeds. The second branch is the development of an extended MTC equation of state applicable to electrolyte solutions. The advantage of having an equation of state for electrolyte solutions is that the same thermodynamic model is applicable to all the phases present at phase equilibrium and at any pressure of practical interest. The current work focuses on modeling the phase behavior of aqueous saline solutions, relevant to water desalination. The research will proceed with applying the model to predict salt precipitation and to predict the behavior of oil-brine systems.
Lead Principal Investigator / Coordinator
Castier, Marcelo
Professor
Professor
Principal Investigators
Vladmir Ferreira Cabral
State University of Maringa - UEM, Brazil
State University of Maringa - UEM, Brazil
Solar Hybrid Hydrogen Production Cycle with in-situ Thermal Energy Storage
The program of research and development of a solar-powered water splitting cycle (WSC) with in-situ thermal energy storage using concentrated solar energy is proposed. The approach involves a hybrid photo-thermochemical WSC that combines a photochemical hydrogen production step with a high-temperature thermochemical oxygen evolution step to accomplish water splitting. The proposed cycle represents the modification of the Sulfur-family thermochemical WSC with three distinct innovations:
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A unique photocatalytic step that generates hydrogen using visible part of the solar spectrum,
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A novel O2 evolution half-cycle incorporating an in-line thermal storage that utilizes the same molten salt reagents that are used in the cycle, and
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All fluidic operation (no solids are involved). The work will involve extensive process simulation and chemical plant analyses efforts (Aspen+, etc), as well as experimental studies of the photocatalytic and thermochemical stages of the hybrid WSC.
Lead Principal Investigator / Coordinator
Arun Srinivasa
Professor
Professor
Texas A&M University
Principal Investigators
Nesrin Ozalp
Texas A&M University at Qatar
Texas A&M University at Qatar
Design Manufacturing and Testing of a Novel Aperture-Cavity System for Enhanced Solar Reactor Technology
The impending shortage of fossil fuels and CO2 emissions are two of the most imperative problems in the world. Although the solar radiation intensity is not equally, the majority of the world has solar energy as a consumable and accountable energy source. This project proposes to design, manufacture, and test a unique solar reactor interior system composed of a camera-like aperture and a moving-wall cavity for a solar reactor housing a unique thermo-fluid-chemical process known as “Solar Cracking” which offers a CO2 emission free production of hydrogen. However, solar cracking reactors have a major problem: there are appreciable intrinsic losses in the overall system energy conversion efficiency as a result of re-radiation losses from the aperture and inherently transient nature of the input solar energy. Literature on solar reactors reveals a distinct focus on optimal reactor design for steady state efficiency at a fixed aperture, but little regarding the transient inefficiencies.
Therefore, this research aims to provide a solution to this problem with a unique system design featuring
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a camera-like variable aperture, and
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a moving wall cavity allowing variable cavity volume inside the solar cracking reactor. With this configuration the solar cracking reactor will have quasi equilibrium so that it will maintain semi-constant temperature inside yielding with nominal fluctuation in natural gas to hydrogen conversion efficiency.
Lead Principal Investigator / Coordinator
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Nesrin Ozalp
Associate Professor
Associate Professor
Texas A&M University at Qatar
Principal Investigators
Ghassan Kridli
Adjunct Associate Professor
Adjunct Associate Professor
Emission free co-production of carbon nanotubes and hydrogen via concentrated solar energy
With the ongoing energy crisis and growing environmental concerns there is an increasing push towards reducing or eliminating CO2 emissions from manufacturing and energy conversion. This research seeks support for creating simulation models and validation apparatus for a solar reactor housing a unique thermo-fluid-chemical process known as “Solar Cracking.” which uses concentrated solar energy as a heat source for direct decomposition of natural gas into H2 and carbon. This process offers a CO2 emission free hydrogen production, while the carbon is collected in a high-grade and/or nanotube form. However, hydrogen and carbon nanotube producing solar cracking reactors have a major problem: reactor clogging due to carbon deposition during the course of two-phase solar thermochemical processing. This problem requires a thorough examination of flow conditions to control carbon particle deposition via flow dynamics and reactor design.
This project aims to :
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develop two-phase, 3D, unsteady CFD models including kinetics, heat transfer, and incoming solar flux for a 1kW solar reactor,
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design and construction of an experimental setup to verify that the flow field of the reactor predicted by the CFD simulations is correct,
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manufacture and operation of 1kW reactor,
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improvement of the design concept of 1kW solar reactor according to the test results to assure successful operation of the reactor for hydrogen and carbon nanotube production.
Lead Principal Investigator / Coordinator
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Nesrin Ozalp
Associate Professor
Associate Professor
Texas A&M University at Qatar
Principal Investigators
Gerald Morrison
Texas A&M University
Texas A&M University
Development and Validation of Molecular-Based Models for the prediction of Thermodynamic and Transport properties of CO2 - Brine Mixtures
We aim to develop fundamental understanding of molecular interactions in CO2 – brine mixtures of importance to Carbon Capture and Sequestration (CCS) processes through molecular simulations (Molecular Dynamics and Gibbs Ensemble Monte Carlo methods) and equation of state models. Sub-tasks include:
- Evaluation of the accuracy of current molecular models over a broad range of temperatures, pressures and salt concentration relevant to CCS processes with respect to phase behavior and transport properties of CO2 – H2O – NaCl mixture,
- Development of efficient computational methods and improved potential models for these properties,
- Assessment of the accuracy of SAFT / PC-SAFT based models for the phase behavior of CO2 – H2O – NaCl mixture and improvement of the model(s) using also data generated through molecular simulations,
- Development of appropriate engineering models for the correlation of viscosity and self-diffusion coefficient experimental and molecular simulation data for the CO2 – H2O – NaCl mixture, and
- Identification and remediation of inconsistencies and gaps in available experimental data.
Principal Investigators
Prof. Athanassios Z. Panagiotopoulos
Dept. of Chemical Engineering, Princeton University, New Jersey, USA
Dept. of Chemical Engineering, Princeton University, New Jersey, USA
Gas Storage and Transportation and Separation Process Development based on Hydrates
Gas hydrates are ice-like, crystalline materials that belong to the class of clathrates (i.e. inclusion compounds). They are composed of a framework of hydrogen-bonded water molecules that form cavities with specific geometry and size, inside which small guest molecules can be enclathrated. The stability of hydrates is due to the intermolecular interactions between the lattice of water molecules and the trapped gas. However, in the absence of the guest gas, they are not stable. Different types of hydrates exist based on their crystal structure, such as structures sI, sII, and sH. The primary interest in clathrate hydrates arises from their capacity to store large volumes of gas. Consequently, they have been considered as an alternative material for storing and/or transporting “energy-carrier” gases like CH4 and H2.
The focus of the current project is on the development of fundamental knowledge related to the use of hydrates for:
(a) Gas (such as CH4 and CO2) separation, storage and transportation, and
(b) Separation processes, including gas/gas separation.
For these purposes, our work focuses on:
(a) Experimental measurements to determine stability curves of various hydrate forming systems, with and without inhibitors / promoters,
(b) Molecular simulations to determine hydrate phase equilibria, hydrate kinetics and hydrate cage occupancies, and
(c) Development and validation of macroscopic thermodynamic models for the prediction of phase stability of multicomponent mixtures.
Principal Investigators
Dr. Athanassios K. Stubos
Environment Research Laboratory, National Center for Scientific Research “Demokritos”, Athens, Greece.
Environment Research Laboratory, National Center for Scientific Research “Demokritos”, Athens, Greece.
Molecular Simulation of Diffusion and Solubility of Hydrogen, Carbon Monoxide and Water in Heavy n-Alkanes
The Gas-To-Liquid (GTL) process is a technologically and financially attractive process for the production of high value hydrocarbons from natural gas. It is based on Fischer-Tropsch synthesis that involves conversion of a mixture of H2 and CO into liquid hydrocarbons. For the efficient design, simulation and optimization of the industrial process, accurate knowledge of solubility and diffusivity of various gases in the heavy hydrocarbons is needed. A combination of molecular simulation using state-of-the art molecular models with sophisticated experimental measurements using Dynamic Light Scattering (DSL) has been adopted in this project.
Our contribution refers to:
(a) Development of a molecular force-field for heavy n-alkanes from n-C8 to n-C100 and for the three solutes H2, CO and H2O,
(b) Validation of the force-field against literature data for diffusivity of the gases in light n-alkanes,
(c) Prediction of the diffusivity of gases in n-alkanes for high n values and in mixtures of n-alkanes at elevated temperature conditions,
(d) Calculation of Maxwell–Stefan and Fick diffusion coefficients and comparison with experimental data provided from the University of Erlangen-Nüremberg,
(e) Viscosity calculations in pure n-alkanes and in mixtures of them at a wide temperature range and comparison with experiment measurement,
(f) Development of empirical correlations for the properties of interest to be used in process simulation, and
(g) Solubility calculations using molecular simulation (Widom particle insertion) and equation of state models (SAFT / PC-SAFT).
Principal Investigators
Professor Andreas P. Fröba
Department of Chemical and Biological Engineering, University of Erlangen-Nüremberg, Germany
Department of Chemical and Biological Engineering, University of Erlangen-Nüremberg, Germany
Design of Novel Materials Based on Ionic Liquids for CO2 Capture from Power Plants and for Efficient Gas Separation Processes
Ionic Liquids (ILs) have evolved in recent years as promising environment friendly materials for a number of applications in chemical process industries. In this project, novel ILs are investigated as suitable materials to be used in membranes for CO2 capture and separation of CO2 – containing gas mixtures. The major tasks of the project are synthesis and characterization of new ILs, experimental measurements and theoretical modeling of physical properties of the ILs and gas mixtures therein, and pilot plant testing of the new membranes.
Our contribution consists of:
(a) Development of atomistic models for various families of imidazolium-based ILs. In particular, [Tf2N-] and [TCM-] ILs are examined,
(b) Calculation of molecular structure and physical properties of these ILs and systematic investigation of the effect of chemical structure on the properties of interest,
(c) Prediction of solubility and diffusivity of CO2 and other industrial gases in these ILs and calculation of the gas separation efficiency of the various ILs,
(d) Comparison of model predictions against experimental data and independent assessment of the quality of experimental data from different sources.
Principal Investigators
Professor Andreas P. Fröba
Department of Chemical and Biological Engineering, University of Erlangen-Nüremberg, Germany
Department of Chemical and Biological Engineering, University of Erlangen-Nüremberg, Germany