Objective
The aim of this work is density functional based computation of thermodynamic and kinetic coefficients of redox reactions in solution, and relates these observable quantities to the electronic structure of electrochemical systems. Our computational tool is the ab initio molecular dynamics method. This method applies density functional theory (DFT) and molecular dynamics simulation techniques to make molecular model systems move under the influence of adiabatic forces obtained from a continuously updated electronic structure calculation. Unifying DFT and statistical mechanics at a fundamental level, this methodology has opened up the field of redox reactions in solution to first principle numerical study.
The statistical mechanics of redox processes can be studied using suitable classical force field models. However, if the ultimate goal is quantitative comparison with the experiment, then the use of fairly high level electronic structure computation is absolutely mandatory, and of course, the electronic structure of solvation complexes is of interest itself, in particular, in the context of coordination chemistry. We will analyse the thermochemistry of simple redox half reactions in solution using the latest reliable path sampling methods, such as the transition sampling technique of the Chandler group or the Laio-Parrinello metadynamics. What we hope to achieve with this calculations is the beginning of a method for computational voltammetry and should enable us to measure reaction free energies, identify reaction coordinates (and in certain cases even probe kinetics) by scanning a range of values of the electrochemical potential. Combined with a transition state approach, this could ultimately yield information that can be used to understand current-voltage relations, bringing us a step closer to application ab initio MD methods to voltammetry.
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 physical chemistry thermochemistry
- natural sciences physical sciences classical mechanics statistical mechanics
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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.
FP6-2004-MOBILITY-5
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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
CAMBRIDGE
United Kingdom
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.