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Computational Investigations for Linear and Nonlinear Optical Properties of Metal and Covalent Organic Frameworks: Applications for Detection of Molecules (MOFSCOFS)

Research project BL/13/IN16 (Research action BL)

Persons :

  • Dr.  CHAMPAGNE Benoît - Facultés Universitaires Notre-Dame de la Paix (FUNDP)
    Financed belgian partner
    Duration: 1/1/2018-31/12/2020

Description :

The Indian and Belgian teams(University de Namur /Indian Association for the Cultivation, Department of Spectroscopy' in Kolkota (IACS) ) have complementary expertise to cover the field of “theoretical chemistry applied to materials sciences”, from molecules to solids, from static/stationary descriptions to dynamics simulations.
* India side: Density functional theory based methods for molecules and solids, time-dependent optical responses of clusters and MOFs, periodic calculations for solids including dispersion interactions to model interaction between pollutants and MOF cavity. Crystal structure predictions for polymorphs of MOFs, electronic structures (band-structure, phonon spectra, optical responses) for MOF-molecule interactions. Classical and ab initio molecular dynamics and free energy calculations.
* Belgium side: wave-function methods, electronic, vibrational, and optical properties of molecules, polymers, and molecular solids. Applications to nonlinear optics (molecular switches, organic versus organometallic compounds, reference molecules for calibrating measurements, molecular solids) and vibrational spectroscopies (Raman, hyperRaman, vibrational circular dichroism, Raman optical activity, resonant Raman)

The networking activities aim at establishing a training program for PhD students in the field of theoretical chemistry applied to materials sciences. The program will be shaped i) by successive exchanges of researchers, who will carry out brief research stays in the partner’s Institutions, ii) by the visit of the projects PI, who will present seminars on their main expertise, as well as iii) by workshops, gathering members of the two project partners as well as international experts. A signature of an Erasmus+ inter-institutional agreement will be singed targeting higher education student and staff mobility. In a second stage, owing to this DST-BELSPO program, the training program will be beneficial to Master students, specializing in the field of theoretical chemistry. It will increase the success rate for Indian students applying for FSR-CoFUND post-doctoral grant at the University of Namur, creating therefore a virtuous circle. Moreover, the IACS has a robust integrated PhD programme; the DST-BELSPO program will allow many Masters students in IACS to apply for PhD courses.

Research subject : Metal Organic Frameworks and Covalent Organic Frameworks provide excellent templates for storage, separation and detection of small molecules like hydrogen, carbon dioxide (energy applications), pollutants like NOx and SOx, and explosives like TNT. However, detection of ultra-small concentrations of these molecules has been a bottleneck for eventual applications in industry. In this proposed network, we intend to predict, design, and improve their efficiency using linear and non-linear optical (NLO) responses of MOFs/COFs and their modification upon recognizing these species, e.g. when they are encapsulated. The proposal involves the following scientific areas of cooperation:

(a) Structure and thermodynamics
(b) Linear optical propeties
(c) Nong-linear optical properties

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