SIMULAQI
Development of ab initio based classical interaction potentials for the study of the structure and dynamics of aqueous solutions and interfaces
| Coordinatore | FOUNDATION FOR RESEARCH AND TECHNOLOGY HELLAS
Organization address
address: N PLASTIRA STR 100 contact info |
| Nazionalità Coordinatore | Greece [EL] |
| Totale costo | 75˙000 € |
| EC contributo | 75˙000 € |
| Programma | FP7-PEOPLE
Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) |
| Code Call | FP7-PEOPLE-2007-4-3-IRG |
| Funding Scheme | MC-IRG |
| Anno di inizio | 2007 |
| Periodo (anno-mese-giorno) | 2007-09-03 - 2010-09-02 |
Partecipanti
| # | ||||
|---|---|---|---|---|
| 1 |
FOUNDATION FOR RESEARCH AND TECHNOLOGY HELLAS
Organization address
address: N PLASTIRA STR 100 contact info |
EL (HERAKLION) | coordinator | 0.00 |
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Obiettivo del progetto (Objective)
'We propose theoretical and computational studies aimed at understanding the role of aqueous solutions and interfaces relevant to atmospheric problems. In particular, we propose to study the effect of ions, salts and acids on the structural and dynamical properties of the aqueous/vapor interface. These chemical species have been known to play an important role in various atmospheric processes. Understanding their solvation, propensity and transport at aqueous interfaces is necessary in order to address atmospheric problems resulting from man made chemical processing. Experimental techniques, such as vibrational spectroscopy, provide only indirect structural information of pure liquids and surface-active solutes in the region of interface. A more direct determination of the interfacial properties can be achieved via molecular simulation. A caveat in interpreting the results of molecular simulations and comparing them with experiment lies in the accuracy of the representation of the underlying molecular interactions. In order to achieve the objectives of this study, we propose (i) to develop accurate classical models of the intermolecular interactions based on the use of high-level electronic structure calculations (ii) to develop general codes for classical and quantum statistical mechanical simulations and their efficient implementation on parallel computer architectures, (iii) to perform simulations of the structural and dynamical properties of the aqueous/vapor interface with an emphasis on the importance of nuclear quantum effects and (iv) to directly compare our theoretical predictions with experimental (spectroscopic) measurements.'