Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

Abstract

Working towards a fundamental description of mechanochemical reactions through the use of classical molecular dynamics simulations. Capturing the transfer of molecules between two non-volatile molecular crystals during mechanochemical events.

Mechanochemistry for Synthesis

“…[16] While the full understanding of LAGr emains far,t he first modelling of molecular mixing upon collision of organic nano-crystals was recently reported. [15] Mechanochemical solvent-free reactions by milling,grinding or other types of mechanical action have emerged as aviable alternative to solution chemistry.M echanochemistry offers not only apossibility to eliminate the need for bulk solvent use,a nd reduce the generation of waste,but it also unlocks the door to adifferent reaction environment in whichsynthetic strategies,reactions and molecules previously not accessible in solution, can be achieved. This Minireview examines the potential of mechanochemistry in chemical and materials synthesis,by providing across-section of the recent developments in using ball milling for the formation of molecules and materials based on covalent and coordination bonds.…”

“…[7][8][9][10][11][12][13] Here,w e focus on such exciting prospects of mechanochemistry in synthesizing molecules and materials,including coordination, supramolecular and covalent structures.W ea lso provide abrief overview of popular techniques,and highlight selected fundamental studies. [14][15][16] Forf urther reading,w ea lso recommend reviews and systematic studies on organic, [17][18][19][20] organometallic, [21] main group, [22] coordination [23] and supramolecular topics. [24]…”

Mechanochemistry for Synthesis

“…Theoretical work has begun to offer explanations for mechanochemical interconversion of polymorphs, relating it to changes in polymorph stabilities on particle size reduction . While the full understanding of LAG remains far, the first modelling of molecular mixing upon collision of organic nano‐crystals was recently reported …”

Investigations of Thermally-Controlled Mechanochemical Milling Reactions

“…Herein, both reactants have high melting points but reactivity of ZnO is significantly increased when the temperature is raised by 50 °C from conventional milling conditions. A moderate increase in reaction mixture temperature (15-50 °C) having such a substantial effect on the selectivity and reactivity of the milling synthesis of organic or coordination compounds further challenge 27,39 the existence of localized hot-spots or similar phenomena in mechanochemical reactions involving soft materials, which is still sometimes considered as a primary driving force behind the unique reactivity of mechanochemical process. 3,80 The application of heating to the milling process also results in significant overall energy saving.…”

“…18 Mechanochemistry is dubbed Chemistry 2.0, 19 as it opened a pathway towards numerous compounds not attainable by any other synthetic procedures. 20 Despite recent advances 21,22,23,24,25 in understanding the impact of milling media on bulk reaction mixture 26,27 and the energetics derived from kinetic and thermal energy in milling processes, 28,29,30,31,32 fundamental knowledge about these basic reaction parameters is still largely lacking. 9 The need for temperature control in the milling process has been emphasized as a central issue for mechanochemistry in several recent reviews, 12,33 expecting it to overcome the activation energy barrier for some reactions and thus open a way towards a new level of chemical reactivity.…”