\nMichael T. Klein<\/strong>
\nDirec\u00adtor, Uni\u00adver\u00adsi\u00adty of Delaware Ener\u00adgy Insti\u00adtute
\nDan Rich Chair of Ener\u00adgy
\nDepart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading
\nUni\u00adver\u00adsi\u00adty of Delaware
\nNewark, DE 19716
\nmtk@\u200budel.\u200bedu<\/em>
\n
\nAbstract<\/strong> \u2014 The world-wide ener\u00adgy trans\u00adporta\u00adtion sec\u00adtor is almost entire\u00adly depen\u00addent on petro\u00adle\u00adum, a remark\u00adable resource on which a high\u00adly sophis\u00adti\u00adcat\u00aded refin\u00ading and vehi\u00adcle infra\u00adstruc\u00adture has grown. Giv\u00aden the cap\u00adi\u00adtal val\u00adue of the exist\u00ading world-wide refin\u00ading and trans\u00adporta\u00adtion infra\u00adstruc\u00adtures, and the decadal char\u00adac\u00adter\u00adis\u00adtic time for their change, it is like\u00adly that car\u00adbon-based resources, includ\u00ading uncon\u00adven\u00adtion\u00adal feed\u00adstocks that will be upgrad\u00aded for use with petro\u00adle\u00adum in the exist\u00ading infra\u00adstruc\u00adture, will be uti\u00adlized for decades to come. Math\u00ade\u00admat\u00adi\u00adcal mod\u00adels of the chem\u00adistry of their upgrad\u00ading and con\u00adver\u00adsion will assist the com\u00admer\u00adcial real\u00adiza\u00adtion of these pos\u00adsi\u00adbil\u00adi\u00adties.<\/p>\n
The con\u00adsid\u00ader\u00adable inter\u00adest in mol\u00ade\u00adcule-based mod\u00adels of these chemistries is moti\u00advat\u00aded by the need to pre\u00addict both upstream and down\u00adstream prop\u00ader\u00adties. This is because the mol\u00ade\u00adc\u00adu\u00adlar com\u00adpo\u00adsi\u00adtion is an opti\u00admal start\u00ading point for the pre\u00addic\u00adtion of mix\u00adture prop\u00ader\u00adties. The chal\u00adlenge of build\u00ading these mod\u00adels is due to the stag\u00adger\u00ading com\u00adplex\u00adi\u00adty of the com\u00adplex reac\u00adtion mix\u00adtures. There will often be thou\u00adsands of poten\u00adtial mol\u00ade\u00adc\u00adu\u00adlar and inter\u00adme\u00addi\u00adate (e.g., ions or rad\u00adi\u00adcals) species. Clear\u00adly, the use of the com\u00adput\u00ader to not only solve but also for\u00admu\u00adlate the mod\u00adel would be help\u00adful in that it would allow the mod\u00adel\u00ader to focus on the basic chem\u00adistry, physics and approx\u00adi\u00adma\u00adtions of the mod\u00adel.<\/p>\n
Our recent work has led to the devel\u00adop\u00adment of an auto\u00admat\u00aded capa\u00adbil\u00adi\u00adty to mod\u00adel devel\u00adop\u00adment. Sta\u00adtis\u00adti\u00adcal sim\u00adu\u00adla\u00adtion of feed\u00adstock struc\u00adture casts the mod\u00adel\u00ading prob\u00adlem in mol\u00ade\u00adc\u00adu\u00adlar terms. Reac\u00adtiv\u00adi\u00adty infor\u00adma\u00adtion is then orga\u00adnized in terms of quan\u00adti\u00adta\u00adtive lin\u00adear free ener\u00adgy rela\u00adtion\u00adships. The mod\u00adel equa\u00adtions are then built and cod\u00aded on the com\u00adput\u00ader. Solu\u00adtion of this chem\u00adi\u00adcal reac\u00adtion net\u00adwork, in the con\u00adtext of the chem\u00adi\u00adcal reac\u00adtor, pro\u00advides a pre\u00addic\u00adtion of the mol\u00ade\u00adc\u00adu\u00adlar com\u00adpo\u00adsi\u00adtion, which is then orga\u00adnized into any desired com\u00admer\u00adcial\u00adly rel\u00ade\u00advant out\u00adputs. Of par\u00adtic\u00adu\u00adlar note is the Attribute Reac\u00adtion Mod\u00adel approach that is use\u00adful when the num\u00adber of desired com\u00adpo\u00adnents in the mol\u00ade\u00adc\u00adu\u00adlar mix\u00adture is con\u00adstrained by the prac\u00adti\u00adcal lim\u00adits of hard\u00adware and soft\u00adware.<\/p>\n
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![\"Michael](\"http:\/\/catalysisclubphilly.org\/awe9a91v\/uploads\/2013\/05\/Michael-T.-Klein-213x300.png\")
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