A5040761486- Phase Equilibria and Thermodynamics
- Process Optimization and Integration
- Hydrocarbon exploration and reservoir analysis
- Thermodynamic properties of mixtures
- Chemical Thermodynamics and Molecular Structure
- Carbon Dioxide Capture Technologies
- Petroleum Processing and Analysis
- Chemical and Physical Properties in Aqueous Solutions
- Catalysis and Oxidation Reactions
- Optimal Experimental Design Methods
- Advanced Multi-Objective Optimization Algorithms
- Water Quality Monitoring and Analysis
- Advanced Battery Technologies Research
- Material Dynamics and Properties
- Solid-state spectroscopy and crystallography
- Ionic liquids properties and applications
- Catalytic Processes in Materials Science
- Advanced Control Systems Optimization
- Advanced Battery Materials and Technologies
- Gas Dynamics and Kinetic Theory
- Advancements in Battery Materials
- Carbon dioxide utilization in catalysis
- Probabilistic and Robust Engineering Design
- Enhanced Oil Recovery Techniques
- Spectroscopy and Quantum Chemical Studies
University of Kaiserslautern
2016-2022
Evonik (Germany)
2019-2021
Imperial College London
2011-2020
Institute for Molecular Science
2020
Kensington Health
2020
Centre for Process Innovation
2016
University of Surrey
2014
Imperial Valley College
2008
Novel solvents for chemisorption-based CO<sub>2</sub> capture.
We develop an approach for the screening and selection of post combustion CO2 capture solvents using as performance criteria molecular mixture properties associated with thermodynamics, reactivity sustainability. The proposed involves a fast stage in which numerous are evaluated based on simultaneous consideration pure component properties. Several specifically selected to represent effects chemistry process. A few high-performing further predictive models accounting very nonideal behaviour....
In this work we report phase equilibrium measurements on the system (methane + carbon dioxide water) carried out with a high-pressure quasi-static-analytical apparatus. The have been made under conditions of two-phase vapor-liquid equilibrium, three-phase vapor-liquid-liquid (VLLE), and four-phase vapor-liquid-liquid-hydrate equilibrium. compositions three coexisting fluid phases obtained along eight isotherms at temperatures from (285.15 to 303.5) K pressures up either upper critical end...
The speciation reactions that take place in mixtures of water (H2O), carbon dioxide (CO2), and alkanolamines make the modelling chemical fluid-phase equilibria these systems challenging. We demonstrate for first time statistical associating fluid theory (SAFT), formulated within a group-contribution (GC) framework based on transferable intermolecular square-well (SW) potentials (SAFT-γ SW), can be used to model successfully such complex reacting systems. are described via physical...
Finding appropriate parameter sets for a given equation of state (EoS) to describe different properties certain substance is an optimization problem with conflicting objectives. Such commonly addressed by single‐criteria in which the objectives are lumped into single goal function. We show how multi‐criteria (MCO) can be beneficially used parameterizing equations state. The Pareto set, comprises set optimal solutions MCO problem, determined. As example, perturbed‐chain statistical...
An accurate prediction of phase behavior at conditions far and close to criticality cannot be accomplished by mean-field based theories that do not incorporate long-range density fluctuations. A treatment on renormalization-group (RG) theory as developed White co-workers has proven very successful in improving the predictions critical region with different equations state. The basis method is an iterative procedure account for contributions free energy fluctuations increasing wavelengths. RG...
In the present contribution we emphasise necessity of using an adequate averaging procedure to obtain effective fluid–surface potentials. A develop free-energy-averaged potentials retaining important temperature dependence coarse-grained particle-surface interaction is described.
Knowledge of the phase behavior mixtures oil with carbon dioxide and water is essential for reservoir engineering, especially in processes enhanced recovery geological storage dioxide. However, a comprehensive understanding, study simpler systems needs to be completed. In this work system (n-decane + water) was studied as model (oil mixture. To accomplish our aim, new analytical apparatus measure equilibria at high pressure designed maximum operating temperature 423 K 45 MPa, respectively....
We report experimental measurements of three-phase equilibria in the system (heptane + carbon dioxide water) obtained with a quasi-static analytical apparatus compositional analysis by means gas chromatography. The was calibrated an absolute area method and whole measurement validated comparison published literature data dioxide). compositions three phases coexisting equilibrium were measured along five isotherms at temperatures from (323.15 to 413.15) K pressures ranging approximately 2 MPa...
SAFT-VRE Mie allows for elucidating association and ion pairing in weak electrolyte systems.
Abstract Digitalization is about data and how they are used. This has always been a key topic in applied thermodynamics. In the present work, influence of current wave digitalization on thermodynamics analyzed. Thermodynamic modeling simulation changing as large amounts different nature quality become easily available. The power complexity thermodynamic models techniques rapidly increasing, new routes viable to link them data. Machine learning opens perspectives, when it suitably combined...
This work is framed within the Eighth Industrial Fluid Properties Simulation Challenge, with aim of assessing capability molecular simulation methods and force fields to accurately predict adsorption in porous media for systems relevant practical interest. The current challenge focuses on predicting isotherms n-perfluorohexane certified reference material BAM-P109 standard activated carbon. A temperature T=273 K pressures p/p0=0.1, 0.3, 0.6 relative bulk saturation pressure p0 (as predicted...
Abstract Performing an experimental design prior to the collection of data is in most circumstances important ensure efficiency. The focus this work combination model‐based and statistical approaches optimal experiments. knowledge encoded model used identify interesting range for experiments via a Pareto optimization conflicting objectives. Analysis trade‐offs found itself useful plan. This can be complemented using factorial part frontier.
The determination of a suitable set molecular interaction parameters for use with an equation state (EoS) can be viewed as multi-objective optimization (MOO) problem, where each objective quantifies the quality description particular type thermodynamic property. We outline methodology Pareto-optimal parameters. Pareto front is generated efficiently using sandwich algorithm one solves sequence weighted-sum scalarized single problems. presented used any number functions, allowing consideration...
Finding appropriate parameter sets for a given equation of state (EoS) to describe different properties certain substance is an optimization problem with conflicting objectives. Such commonly addressed by single-criteria in which the objectives are lumped into single goal function. We show how multi-criteria (MCO) can be beneficially used parameterizing equations state. The Pareto set, comprises set optimal solutions MCO problem, determined. As example, perturbed-chain statistical...