BrainMap

Ioana Grosu

- INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

ResearcherID: not public

Expertise & keywords

Universal Multiscale Simulations for Hydrogen Storage in Novel Materials Call name: Projects for Young Research Teams - RUTE -2014 call
PN-II-RU-TE-2014-4-1309 2015 - 2017

Role in this project:

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://www.itim-cj.ro/PNCDI/ru194/index.html

Abstract:

The realization of efficient hydrogen storage in materials will have a tremendous impact on the fields of renewable energy and clean transportation. The most promising high uptake materials are based on the physisorbtion of the hydrogen which offers fast, reversible, energetically cheap storage. However, materials synthesized so far have poor ambient conditions performance due to the weak forces binding the molecular hydrogen. We will develop a universal multiscale simulation tool to aid the design of better hydrogen storage materials that will improve upon the state of the art simulations as follows. i) The polarization effects in electric fields will be included both at microscopic and macroscopic scales. ii) The weak interactions involved in the physisorbtion will be correctly treated at the ab initio level, thus revealing the most favorable microscopic features of the materials for hydrogen storage and ensuring the transferability of the code. iii) The simulation will be precise and transferable allowing in silico screening on a large class or materials, thus greatly reducing the experimental overhead. We aim to open the new research direction of electrically controlled hydrogen storage. We will design and then synthesize in the lab polarizable nanoporous materials with electrically tunable hydrogen storage properties based on covalent organic frameworks. We will assess the potential of these materials for industrial applications.

Rational design and generation of synthetic, short antimicrobial peptides. Linking structure to function Call name: Joint Applied Research Projects - PCCA-2011 call, Type 1
PN-II-PT-PCCA-2011-3.1-0595 2012 - 2016

Role in this project:

Coordinating institution: UNIVERSITATEA "ALEXANDRU IOAN CUZA" IASI

Project partners: UNIVERSITATEA "ALEXANDRU IOAN CUZA" IASI (RO); INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO); INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA SI INGINERIE NUCLEARA " HORIA HULUBEI " - IFIN - HH (RO); UNIVERSITATEA BABES BOLYAI (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://www.science.research.uaic.ro/biopep/

Abstract:

Antimicrobial peptides (AMPs) are an integral part of the immune system and protect a host from invading pathogenic bacteria. To overcome the problem of antimicrobial resistance, AMPs are being considered as potential alternatives for antibiotics. Although over 1000 AMPs have been isolated and characterized from various hosts, only limited successes have so far been achieved in clinical trials. The major hurdles for converting them into drugs lie in the high cost of production, toxicity to host cells, and susceptibility to proteolytic degradation. Therefore, a better understanding of the structure–activity relationships of AMPs is required to facilitate the design of novel antimicrobial agents. Herein we plan to focus our effort on designing and optimizing novel short, cationic amphiphilic peptides. We will undertake rational design, synthesis, and extensive testing of a series of short cationic peptides, we envision proteolityc and salt resistant. They will be made of a limited set of L- and D-aminoacids based on an elementary amphipathic templates of up to to 11 aminoacids, searching for the minimum number of aminoacids and optimal architecture able to confer the peptide optimal lytic activity and specificity against various pathogens. In order to enhance antimicrobial activity with no additional hemolytic activity, peptide synthesis will be considered by using non-natural amino acid analogs that will substitute hydrophobic residues leucine, isoleucine and phenylalanine. This group of peptides will be designed and synthesized with shorter sequence and simpler molecular structure and could be easily modified upon a particular requirement. The structural simplicity also offer technological advantages for mass production and purification.

DESIGN OF ORGANIC SPACERS FOR CONSTRUCTING METAL-ORGANIC FRAMEWORKS (MOFs) – TOWARDS A BETTER CONTROL OF THE POROUS ARCHITECTURE AND ACTIVE CATALYTIC SITES Call name: Complex Exploratory Research Projects - PCCE-2011 call
PN-II-ID-PCCE-2011-2-0050 2012 - 2016

Role in this project:

Coordinating institution: University of Bucharest

Project partners: University of Bucharest (RO); University of Bucharest (RO); Babes Bolyai University (RO); Babes Bolyai University (RO)

Affiliation: Babes Bolyai University (RO)

Project website: http://www.chimie.unibuc.ro/cercetare/anorganica/PCCE_M%20Andruh.pdf

Abstract:

The project aims to obtain a new generation of metal-organic frameworks (MOFs) using novel families of made-by-design spacers (Cyclophane and cyclophane-like spacers with pre-formed cavities; C3-symmetry cryptand-based ligands; Tetrahedral synthons; Organometallic spacers featuring robust metal-carbon bonds, e. g. Organometallic halides, with appropriate organic groups attached to the metal centre to provide stability of the organometallic unit and/or potential to develop 3D architectures. The efforts will be concentrated towards compounds with the metal in lower oxidation state bearing a lone pair of electrons and thus higher reactivity). The construction of MOFs using organometallic tectons is a field largely unexplored. A special emphasis will be given to the post-synthesis processing of the MOFs (removal of solvent and weakly coordinated ligands; functionalization of selected MOFs by nanoconfinement with metal nanoparticles and functionalization for generation of acidic and basic sites). The sorption of various gases (H2, CO2, C2H2, etc.) as well the catalytic properties of the newly synthesized MOFs will be investigated. Enantioselective organic reactions catalyzed by chiral MOFs will be studied as well. In this scope MOFs functionalized with acid and base functions will be investigated in the asymmetric aldol reaction between representative ketones with various aromatic aldehydes under solvent-free conditions. The luminescence properties of some MOFs as well as the influence of the host molecules on the luminescence (especially for those containing lanthanide cations) will be investigated. The ability of the new MOFs for decontamination processes will be tested - more specifically, MOFs will be used as adsorbents for the molecules resulted from the degradation of pharmaceutical compounds via either liquid phase catalytic oxidation or plasma.

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List of research grants as project coordinator or partner team leader
Significant R&D projects for enterprises, as project manager
R&D activities in enterprises
Peer-review activity for international programs/projects