Objective
The study of reactive processes with applied interest employing state of the art quantum reaction dynamics methodology is proposed. In particular, the characterization of gas-surface reaction dynamics, particularly heterogeneous catalysis processes, and the study of gas phase reactivity in polyatomic systems. No matter how complex a chemical reaction might be, it takes place through a series of consecutive elementary steps, the reaction mechanism. Generally, the reaction global yield is determined by one o f these steps, the limiting step. Any attempt to understand a chemical process or to improve its yield (in the case of industrial processes) must, therefore, start with a detailed study of the limiting step in the reaction. Thermodynamics and kinetics are important tools for the chemist in the characterization of chemical reactivity. However, being both macroscopic disciplines, they are not capable of providing with an explanation based on first principles and their predictions are thus limited to empirical correlations. Designing a strategy which, starting from first principles, enables the molecular study of elementary reactions will allow for a deeper understanding of chemical processes and, consequently, will ease the more efficient design of industrial processes. This claim is applicable to both gas phase reactions as well as reactivity of molecules on metallic surfaces. With this in mind, the use of the multi-configuration time-dependent Hartree (MCTDH) approach is proposed. This scheme is considered as the most powerful quantum mechanical method at hand, in the field of time-dependent reaction dynamics. The applicant has spent three years as post-doctoral fellow of the EC-RTN entitled "Reaction dynamics: experimental and theoretical studies on the dynamics of reactions of atoms and radicals". During this time, the applicant has worked in tight collaboration with one of the developers of the MCTDH method, Dr. U. Manthe (Technical University of Munich).
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.
- natural sciences chemical sciences organic chemistry organic reactions
- natural sciences chemical sciences inorganic chemistry transition metals
- natural sciences mathematics pure mathematics topology
- natural sciences chemical sciences catalysis
- natural sciences chemical sciences organic chemistry aliphatic compounds
You need to log in or register to use this function
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.
FP6-2002-MOBILITY-11
See other projects for this call
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
BARCELONA
Spain
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.