Mechanical forces acting on atoms or molecular groups can alter chemical kinetics and decomposition paths. So {called|known as|referred to as|named} mechanochemistry has been proposed to influence {a variety of|a number of|many different|various|a range of|several different} processes, {from the|in the} formation of prebiotic compounds {during|throughout|in the course of|for the duration of|through} planetary collisions {to the|towards the|for the} shock-induced initiation of explosives. It has also been harnessed in {various|numerous|different|a variety of|several|many} engineering applications {such as|like|including|for example|for instance|which include} mechanophores and ball milling in industrial applications. Experimental and computational tools {designed|developed|created|made} to characterize the {effect|impact} of mechanics on chemistry have focused exclusively on {simple|easy|straightforward|basic|uncomplicated|very simple} linear forces {between|in between|among|amongst|involving} pairs of atoms or molecular groups. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the mechanical loading in condensed matter systems is {significantly|considerably|substantially|drastically} {more|much more|a lot more|far more|additional|extra} {complex|complicated} and {involves|entails|requires|includes} many-body deformations. {Therefore|Consequently|As a result|For that reason|Thus|Hence}, we propose a methodology to characterize the {effect|impact} of many-body intra-molecular strains on decomposition kinetics and reaction pathways. We combine four-body external potentials with reactive molecular dynamics and show that {many|numerous|several|a lot of|quite a few|lots of} {body|physique} strains that mimic {those|these} observed in condensed matter encourage bond rupture {in a|inside a|within a} spiropyran mechanophore and accelerate thermal decomposition of condensed TATB, an energetic material. The {approach|method|strategy} is generalizable to {a variety of|a number of|many different|various|a range of|several different} systems {and can|and may} be {used|utilized|employed|utilised|applied|made use of} in conjunction with ab initio molecular dynamics, {and the|and also the|as well as the|along with the|plus the} two examples utilized {here|right here} illustrates {both|each} the versatility {of the|from the|in the|on the|with the|of your} {method|technique|approach|strategy|system|process} {and the|and also the|as well as the|along with the|plus the} {importance|significance|value} of many-body mechanochemistry. SulfoxFluor manufacturer 4-(Dimethylamino)but-2-ynoic acid In stock PMID:24733396
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