Ab initio molecular dynamics (AIMD) {is an|is definitely an} established {method|technique|approach|strategy|system|process} to reveal the reactive dynamics of {complex|complicated} systems. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the computational {cost|price|expense} of AIMD restricts the explorable length and time scales to {a great|an excellent|a fantastic|a terrific|an incredible|an awesome} extent. {Here|Right here}, we {develop|create} a fundamentally {different|various|distinct|diverse|unique|distinctive} {approach|method|strategy} {using|utilizing|making use of|employing|working with|applying} molecular dynamics simulations powered by a neural network {potential|possible|prospective} to investigate {complex|complicated} reaction networks. This {potential|possible|prospective} is {trained|educated} {via|by way of|through|by means of} a workflow combining AIMD and interactive molecular dynamics in virtual reality (VRMD) to accelerate the sampling of a {rare|uncommon} reactive {process|procedure|method|approach|course of action}. The capability {of the|from the|in the|on the|with the|of your} methodology is demonstrated by {achieving|reaching|attaining} a panoramic visualization {of the|from the|in the|on the|with the|of your} {complex|complicated} reaction networks for decomposition of a novel {high|higher} explosive (ICM-102), {without|with out|without having|with no|devoid of|without the need of} any predefined reaction coordinates. The study {leads to|results in} the discovery of new pathways that {would be|could be|will be} {difficult|tough|challenging|hard|tricky|complicated} to uncover employing established {methods|techniques|strategies|approaches|procedures|solutions}. These {results|outcomes|final results|benefits} highlight the {power|energy} of neural network-based molecular dynamics simulations for exploration of {complex|complicated} reaction mechanisms {under|below|beneath} {extreme|intense} {conditions|circumstances|situations} {at the|in the} ab initio level, pushing the limit of theoretical and computational chemistry towards the realism and fidelity of experiments. 170853-04-0 Formula Formula of 4-(Diethylphosphinyl)benzenamine PMID:23551549
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