Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations

Author:

Darvas Mária1,Jorge Miguel2,Cordeiro M. Natalia D. S.3,Kantorovich Sofia S.456,Sega Marcello78,Jedlovszky Pál91011

Affiliation:

1. Sector of Molecular and Statistical Biophysics, SISSA, 265 via Bonomea, I-34136 Trieste, Italy

2. Department of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G1 1XJ, United Kingdom

3. Faculdade de Ciências da Universidade do Porto, REQUIMTE, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal

4. Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria

5. Institute of Mathematics and Computer Sciences, Ural Federal University, 51 Lenin Avenue, R-620083 Ekaterinburg, Russia

6. Department of Physics, Sapienza University of Rome, Piazzale Aldo Moro 5, I-00185 Rome, Italy

7. Department of Physics, University of Rome “Tor Vergata”, via della Ricerca Scientifica 1, I-00133 Rome, Italy

8. Institut für Computergestützte Biologische Chemie, University of Vienna, Währinger Strasse 17, A-1090 Vienna, Austria

9. Laboratory of Interfaces and Nanosize Systems, Institute of Chemistry, Eötvös Loránd University, Pázmány P. Stny 1/A, H-1117 Budapest, Hungary

10. MTA-BME Research Group of Technical Analytical Chemistry, Szt. Gellért tér 4, H-1111 Budapest, Hungary

11. Department of Chemistry, EKF, Leányka utca 6, H-3300 Eger, Hungary

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

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