WG2 will aim to provide mechanistic background and the study of driving forces of mechanochemical milling reactions and will work closely with all other WGs. All of the methodology described in the Mech@SusInd Action has an associated and often unknown mechanistic component and the understanding of driving forces of the reaction and thus all research groups have a keen interest and buy-in into this area. WG2 will focus on a combination of computer simulation and in situ monitoring methodologies, based on both powder X-ray diffraction and spectroscopy for solid phase composition. In-situ monitoring of mechanochemical reactions is complemented by fundamental studies of reaction mechanisms based on single-molecule force spectroscopy of mechanophores and advanced quantum chemistry. Technologists and experts able to provide tailor-made process automation solutions (including thermal recording of large industrial mills) in this challenging environment will be involved.

 

Objectives

(i) Identify reaction mechanisms for solvent-free reactions and Liquid-Assisted Grinding (LAG) via in situ analyses. We will also seek parallels with currently existing mechanistic frameworks of corresponding solution reactions (with WG1); (ii) Conceive general methodologies for the in-situ analyses; (iii) Examine the influence of the reactor in size and geometry for the final product (with WG1 and WG3)

 

Milestones

(M4) Optimization of monitoring of in-situ reactions and develop of multivariate analyses for the on-line monitoring of the reactions; (M5) Perform molecular dynamics simulations of the grinding process under a variety of conditions and develop methodologies to analyse structural and thermodynamic properties of the phases formed during molecular dynamics simulations and establish a standard protocol for covalent single molecule force spectroscopy. (M6) Develop multi-scale computational methods to address the kinetics of formation of the final products of mechanochemical reactions;

 

Deliverables

(i) Technical report on detailed identification and better understanding of patterns and trends in reactivity; (ii) Technical report on the achieved objectives will be presented to the annual meeting; (iii) Publication on automatic routines for analysis of large analysis data sets; (iv) Procedures for in situ monitoring of mechanochemical reactions; (v) New laboratory equipment for the in situ analyses (vi) modification of the milling vessels and equipment to incorporate the in-situ equipment.

 

 

WG2 members List

Name Surname   Aleksandar Sabljic Institution name and department InSolido Technologies d.o.o. Position held   Procurator ...
Name Surname   Aleksandar ...
Name Surname   Ana Belenguer Institution name and department University of Cambridge, Department of Chemistry Position held   ...
Name Surname   Ana ...
Name Surname           Charles Diesendruck Institution name and department Technion – Israel Institute of Technology, Schulich ...
Name Surname           ...
    Name Surname     Edgars Elsts   Institution name and department   Laboratory of Spectroscopy, Institute of Solid ...
    Name Surname     ...
Name Surname   Elena Boldyreva Institution name and department Novosibirsk State University, Chair of Solid State Chemistry Position ...
Name Surname   Elena ...
  Université de Montpellier & Institut Charles Gerhardt de Montpellier (UMR 5253) c/o 8, Rue de l’Ecole Normale34296 Montpellier, Cedex 5 (France)   evelina.colacino@umontpellier.fr   ...
  Université de Montpellier & Institut ...
Name Surname     Francesco Delogu Institution name and department University of Cagliari, Department of Mechanical, Chemical and Materials ...
Name Surname     ...
Name Surname           Emmerling Franziska Institution name and department Federal Institute for Material Rrsearch and Testig ...
Name Surname           ...
Name Surname       Ierasia Triandafillidi Institution name and department National and Kapodistrian University of Athens ...
Name Surname       ...
  Name Surname         Ivan Halasz Institution name and department Ruđer Bošković Insitute, Department of Physical Chemistry ...
  Name Surname    ...
Name Surname   Jelena Trajić Institution name and department Institute of Physics, University of Belgrade Position held   ...
Name Surname   Jelena ...
Sed ut perspiciatis unde omnis iste natus error sit voluptatem accusantium doloremque laudantium
Sed ut perspiciatis unde omnis iste natus error ...
Name Surname     KRUNOSLAV UŽAREVIĆ Institution name and department RUĐER BOŠKOVIĆ INSTITUTE Position held   HEAD OF ...
Name Surname     ...
Name Surname           Lev Rapoport Institution name and department Holon Institute of Technology Position held   ...
Name Surname           ...
    Name Surname       Lidia Tajber   Institution name and department   Trinity College Dublin, School of ...
    Name Surname     ...
Name Surname             Marco Di Michiel Institution name and department ESRF Position held   Beamline ...
Name Surname           ...
Name Surname   Marina Juribašić Kulcsár Institution name and department Ruđer Bošković Institute, Division of Physical Chemistry Position ...
Name Surname   Marina ...
Name Surname   Martin Beyer Institution name and department Universität Innsbruck, Institut für Ionenphysik und Angewandte Physik Position ...
Name Surname   Martin ...
Name Surname         Martin Krupička Institution name and department University of Chemistry and Technology in Prague, Dept. of Organic ...
Name Surname         ...
Name Surname   Miljan Bigovic Institution name and department University of Montenegro, Faculty for Natural Science and Mathematics, department ...
Name Surname   Miljan ...
Name Surname   Milan Ončák Institution name and department Universität Innsbruck, Institut für Ionenphysik und Angewandte Physik Position ...
Name Surname   Milan ...
Name Surname   Nikola Biliškov Institution name and department Ruđer Bošković Institute Position held   Senior Research ...
Name Surname   Nikola ...
Name Surname           Olena Zavorotynska Institution name and department University of Stavanger Position held   ...
Name Surname           ...

Contact Info

  • Université de Montpellier & Institut Charles Gerhardt de Montpellier (UMR 5253)
    c/o 8, Rue de l’Ecole Normale
    34296 Montpellier, Cedex 5 (France)

  • +33 (0)4 67 14 43 10
  • This email address is being protected from spambots. You need JavaScript enabled to view it.

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EU COST is supported by the EU Framework Programme Horizon 2020.

 

 

COST Action CA18112

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