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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2007-4-3-IRG
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Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
700 13 IRAKLEIO
Greece
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.