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