Summary
Biography
Date | Role |
---|---|
Sep 2008- | Research Fellow, Imperial College London, Department of Chemical Engineering |
Oct 2004 - Aug 2008 | Research Associate (Molecular Systems Engineering group) Imperial College London, Department of Chemical Engineering |
Jun 2004 - Oct 2004 | Visiting Scientist (Interfacial Materials Group) Argonne National Laboratory, USA, Materials Science Division |
2001-2004 | Research Associate (Molecular Systems Engineering group) Imperial College London, Centre for Process Systems Engineering |
1999-2001 | Research Associate (Interfacial Materials Group) Argonne National Laboratory, USA, Materials Science Division |
1998-1999 | Research Associate University of Illinois at Chicago, USA, Department of Chemical Engineering |
1997-1998 | Research Associate University of Sheffield, UK, Department of Chemistry & University of Patras, Greece, Department of Physics |
1997 | Ph.D. in Physical Chemistry, University of Sheffield, Department of Chemistry: • Monte Carlo simulation study of hard-sphere chain polymers • Advisors: Prof. George Jackson and Prof. Tom McLeish • Investigation of the shape statistics of tangent-hard-sphere polymer chains using Monte Carlo (atomistic) simulations |
Interests
thermodynamics in relation to energy and the environment
- CO2 phase behaviour: in mixtures with reservoir fluids (e.g., enhanced-oil recovery); in aqueous systems; in mixtures with electrolytes (e.g., for sequestration in saline aquifers)
- organic Rankine cycles, and related devices for the conversion of waste heat to useful energy
Statistical thermodynamics and phase equilibria
- molecular-based equations of state, e.g., SAFT, and their development
- industrial gas-polymer systems
- liquid-crystal systems
- intermolecular potentials and their influence on mixtures and phase equilibria
Flow assurance
- thermodynamic modelling of gas hydrates for application in reservoir / flow simulations
- thermodynamic modelling of crude-oil systems, with particular emphasis on asphaltenes and asphaltene precipitation
SIMULATION OF FLUIDS AND SOLIDS
- atomistic (molecular dynamics (MD) and Monte Carlo (MC)) and mesoscale (coarse-grained MD and kinetic-MC / finite-element) simulations
- adsorption of fluids on solid surfaces
- multiscale and hierarchical simulations
Publications
Journals
Wehbe M, Haslam AJ, García-Muñoz S, et al. , 2023, Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol, Molecular Physics, ISSN:0026-8976
Kournopoulos S, Santos MS, Ravipati S, et al. , 2022, The Contribution of the Ion-Ion and Ion-Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions, Journal of Physical Chemistry B, Vol:126, ISSN:1520-6106, Pages:9821-9839
Walker PJ, Zhao T, Haslam AJ, et al. , 2022, Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state, Journal of Chemical Physics, Vol:156, ISSN:0021-9606
Kournopoulos S, Haslam AJ, Jackson G, et al. , 2022, Molecular theory of the static dielectric constant of dipolar fluids, The Journal of Chemical Physics, ISSN:0021-9606
Ravipati S, Simoes Santos M, Economou I, et al. , 2021, Monte Carlo molecular simulation study of carbon dioxide sequestration into dry and wet calcite pores containing methane, Energy and Fuels, Vol:35, ISSN:0887-0624, Pages:11393-11402