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.
(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)
(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;
(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.