Background and activities
Molecular Modelling, Study of solvation free energy with Explicit solvation shell models and continuum solvation models. PCC CO2 capture studies.
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2016) Postcombustion CO2 capture solvent characterization employing the explicit solvation shell model and continuum solvation models. Journal of Physical Chemistry B. vol. 120 (34).
- (2016) Computer-aided molecular design of imidazole-based absorbents for CO2 capture. International Journal of Greenhouse Gas Control. vol. 49.
- (2014) Comparison of Equilibrium Constants of Various Reactions Involved in Amines and Amino Acid Solvents for CO2 Absorption. Energy Procedia. vol. 51.
- (2014) Temperature dependent enthalpy of CO2 absorption for amines and amino acids from theoretical calculations at infinite dilution. Energy Procedia. vol. 63.
- (2014) Theoretical Study of Temperature dependent Enthalpy of Absorption, Heat Capacity, and Entropy changes for Protonation of Amines and Amino acid Solvents. Energy Procedia. vol. 63.
- (2014) Mechanisms and Reaction Pathways in MEA Degradation; A Computational Study. Energy Procedia. vol. 63.
- (2013) Theoretical Study of Differential Enthalpy of Absorption of CO2 with MEA and MDEA as a Function of Temperature. Journal of Physical Chemistry B. vol. 117 (32).
- (2013) Computational Study of Equilibrium Constants for amines and amino acid for CO2 Capture Solvents. Energy Procedia. vol. 37.
- (2013) Explicit Solvation Shell Model and Continuum Solvation Models for Solvation Energy and pK(a) Determination of Amino Acids. Journal of Chemical Theory and Computation. vol. 9 (11).
- (2013) Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids. Journal of Physical Chemistry B. vol. 117 (25).
- (2013) AMP-CO2-water thermodynamics, a combination of UNIQUAC model, computational chemsitry and experimental data. International Journal of Greenhouse Gas Control. vol. 18.
- (2013) Representation of Piperazine-CO2-H2O system using extended-UNIQUAC and computational chemistry. Energy Procedia. vol. 37.
- (2012) Computational study of thermodynamics of polyamines with regard to CO2 capture. Energy Procedia. vol. 23.
- (2012) Modeling Temperature Dependency of Amine Basicity Using PCM and SM8T Implicit Solvation Models. Journal of Physical Chemistry B. vol. 116 (6).
- (2013) Solvent Characterization for Post Combustion CO2 capture using Molecular Modeling. 2013. ISBN 978-82-471-4556-2.