Objective
"Modern spectroscopic techniques allow to measure the frequency dependent dielectric permittivity of complex liquids over about 18 decades, accessing relaxation times ranging from several hours down to the picosecond scale. The central problem in interpreting dielectric spectra is to relate the spectral features to the underlying dynamics of the molecular or atomic components of the fluids. Molecular dynamics simulations could provide in this sense invaluable help. However, a large number of important relaxation processes, responsible for spectral peaks, originate from rare events, the presence of which can severely limit the potential of this simulation technique. Up until now, only standard molecular dynamics simulations have been employed to investigate dielectric spectra, and the capabilities of enhanced sampling techniques such as metadynamics or parallel tempering have been largely neglected in this field. In addition, liquids other than water have received relatively little attention in the framework of computational dielectric spectroscopy, even though plenty of important problems are still waiting for an answer. I will fill this gap by putting forward an approach which combines the knowledge of the free energy landscape provided by enhanced sampling techniques with the information accessible by molecular dynamics simulations. I will use this novel approach to tackle two compelling problems (the origin of the excess wing in liquid glycerol spectra and the ion pairing properties in room temperature ionic liquids) in the fundamental understanding of two materials which are crucial for the modern economy. The SIDIS approach is expected to have an important impact on the field of computational dielectric spectroscopy, as it will lay the foundations of a new data analysis paradigm that allows to perform assignments of spectral features never done before, therefore providing a major contribution to the advancement of this field."
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 computer and information sciences data science
- natural sciences biological sciences biochemistry biomolecules lipids
- natural sciences physical sciences optics spectroscopy
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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.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2012-IEF
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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
1010 Wien
Austria
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.