Porous metal-organic frameworks are a class of {materials|supplies|components} with {great|fantastic|excellent|wonderful|good|terrific} {promise|guarantee} in gas separation and gas storage applications.{Due to|Because of|As a result of|On account of|Resulting from|As a consequence of} the {large|big|huge|massive|substantial|significant} material space, computational screening {techniques|methods|strategies|tactics|approaches|procedures} have {long|lengthy|extended} been {an important|an essential|a crucial|a vital} {part of|a part of} the scientific toolbox.{However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, a broad validation of molecular simulations in these {materials|supplies|components} is hampered by the lack of a connection {between|in between|among|amongst|involving} databases of gas adsorption experiments and databases {of the|from the|in the|on the|with the|of your} atomic crystal structure of corresponding {materials|supplies|components}.This {work|function|perform|operate} aims to connect the gas adsorption isotherms of metal-organic frameworks collected {in the|within the|inside the} NIST/ARPA-E Database of Novel and Emerging Adsorbent {Materials|Supplies|Components} to a corresponding crystal structure {in the|within the|inside the} Cambridge Structural Database.With tens of {thousands of|a large number of|a huge number of} isotherms and crystal structures reported to date, an automatic {approach|method|strategy} is {needed|required|necessary} to establish this {link|hyperlink}, which we describe {in this|within this} paper.As a {first|initial|very first|1st|initially} application and consistency {check|verify}, we {compare|evaluate|examine} the pore volume deduced from low-temperature argon or nitrogen isotherms {to the|towards the|for the} geometrical pore volume computed {from the|in the} crystal structure.{Overall|General|All round}, 545 argon or nitrogen isotherms {could be|might be|could possibly be|may be|may very well be} matched to a corresponding crystal structure.We {find|discover|locate|uncover|come across|obtain} that the pore volume computed {via|by way of|through|by means of} the two complementary {methods|techniques|strategies|approaches|procedures|solutions} shows acceptable agreement only in about 35% {of these|of those} {cases|instances|circumstances|situations}.We {provide|offer|supply|give|present|deliver} the subset of isotherms measured on these {materials|supplies|components} as a seed {for a|to get a|for any} future, {more|much more|a lot more|far more|additional|extra} {complete|total|full|comprehensive} reference {data|information} set for computational {studies|research}. 866862-25-1 manufacturer 334905-81-6 In stock PMID:24065671
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