Objective
Research objectives and content
The aim of the project is a better theoretical understanding of association phenomena in pure liquids and solutions with the help of the molecular Ornstein-Zernike (MOZ) theory. A study of pure liquids and mixtures, for which hydrogen bonds are presumed, using polarizable interaction models is planned. For the first time realistic models for water and alcohols will be treated with the MOZ theory. Especially, the dielectric and thermodynamic properties will be interpreted in view of the liquid structure obtained by the theoretical approach.
The structural and macroscopic properties of solutions, for which strong ion-ion association is expected, will be examined at infinite dilution and finite concentration. The experience gained during the investigation of mixtures and solutions will be used to study preferential solvation.
Training content (objective, benefit and expected impact)
During my stay in Grenoble, I would have the opportunity to work with a new generation of high-performance computers (Cray YMP C94 and Cray T3E), for which highly vectorized and massively parallel programs can be written. I also have the possibility to learn theoretical techniques (Monte Carlo simulation for ionic systems) and to deepen my knowledge of methods I have already worked with (e.g.: Molecular Ornstein-Zernike Theory, quantum chemical programs).
Links with industry / industrial relevance (22)
Separation chemistry in solution applies, for example, to sorting radioactive ions of the nuclear waste. The various mechanisms, which govern the separation of species, will be better understood and estimated at the molecular level. The progress largely rests on more accurate methods of the statistical thermodynamics of solutions.
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.
- engineering and technology other engineering and technologies nuclear engineering nuclear waste management
- natural sciences physical sciences thermodynamics
- natural sciences chemical sciences organic chemistry alcohols
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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.
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
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
38054 Grenoble
France
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.