Chemical reaction schemes are {key|important|crucial|essential} conceptual tools for interpreting {the results|the outcomes} of experiments and simulations, but {often|frequently|usually|typically|generally|normally} carry implicit assumptions that {remain|stay} largely unverified for {complicated|complex|difficult} systems. Established schemes for chemical {damage|harm} {through|via|by means of|by way of} crosslinking in irradiated silicone polymers comprised of polydimethylsiloxane (PDMS) date {to the|towards the|for the} 1950’s and correlate small-molecule off-gassing with {specific|particular|certain|distinct|precise} crosslink {features|attributes|functions|characteristics|capabilities|options}. {In this|Within this} regard, we use a somewhat reductionist model to {develop|create} a {general|common|basic} conditional probability and correlation {analysis|evaluation} {approach|method|strategy} that tests {these types of|these kinds of} causal connections {between|in between|among|amongst|involving} proposed experimental observables to reexamine this chemistry {through|via|by means of|by way of} quantum-based molecular dynamics (QMD) simulations. {Analysis|Evaluation} {of the|from the|in the|on the|with the|of your} QMD simulations suggests that the established reaction schemes are qualitatively {reasonable|affordable}, but lack {strong|powerful|robust|sturdy} causal connections {under|below|beneath} a broad set of {conditions|circumstances|situations} that would {enable|allow} {making|creating|producing|generating} direct quantitative connections {between|in between|among|amongst|involving} off-gassing and crosslinking. {Further|Additional} assessment {of the|from the|in the|on the|with the|of your} QMD {data|information} uncovers a {strong|powerful|robust|sturdy} (but nonideal) quantitative connection {between|in between|among|amongst|involving} exceptionally hard-to-measure chain scission events {and the|and also the|as well as the|along with the|plus the} formation of silanol (Si-OH) groups. Our {analysis|evaluation} indicates that {conventional|standard|traditional} notions of radiation {damage|harm} to PDMS {should be|ought to be|needs to be|must be|really should be|need to be} {further|additional} {qualified|certified} and not necessarily {used|utilized|employed|utilised|applied|made use of} ad hoc. {In addition|Additionally|Furthermore|Moreover|Also}, our efforts {enable|allow} independent quantum-based tests {that can|that may|that will|that could|which will|which can} inform {confidence|self-confidence|self-assurance} in assumed connections {between|in between|among|amongst|involving} experimental observables {without|with out|without having|with no|devoid of|without the need of} the burden of {fully|totally|completely} elucidating {entire|whole|complete} reaction networks. 3,3′-Oxybis(propan-1-ol) site 3-Formyl-1H-indazole-5-carboxylic acid site PMID:22664133
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