Software Tools for the Construction of Detailed Kinetic Models

2013 Spring Symposium

Michael T. Klein
Direc­tor, Uni­ver­si­ty of Delaware Ener­gy Insti­tute
Dan Rich Chair of Ener­gy
Depart­ment of Chem­i­cal Engi­neer­ing
Uni­ver­si­ty of Delaware
Newark, DE 19716

Abstract — The world-wide ener­gy trans­porta­tion sec­tor is almost entire­ly depen­dent on petro­le­um, a remark­able resource on which a high­ly sophis­ti­cat­ed refin­ing and vehi­cle infra­struc­ture has grown. Giv­en the cap­i­tal val­ue of the exist­ing world-wide refin­ing and trans­porta­tion infra­struc­tures, and the decadal char­ac­ter­is­tic time for their change, it is like­ly that car­bon-based resources, includ­ing uncon­ven­tion­al feed­stocks that will be upgrad­ed for use with petro­le­um in the exist­ing infra­struc­ture, will be uti­lized for decades to come. Math­e­mat­i­cal mod­els of the chem­istry of their upgrad­ing and con­ver­sion will assist the com­mer­cial real­iza­tion of these pos­si­bil­i­ties.

The con­sid­er­able inter­est in mol­e­cule-based mod­els of these chemistries is moti­vat­ed by the need to pre­dict both upstream and down­stream prop­er­ties. This is because the mol­e­c­u­lar com­po­si­tion is an opti­mal start­ing point for the pre­dic­tion of mix­ture prop­er­ties. The chal­lenge of build­ing these mod­els is due to the stag­ger­ing com­plex­i­ty of the com­plex reac­tion mix­tures. There will often be thou­sands of poten­tial mol­e­c­u­lar and inter­me­di­ate (e.g., ions or rad­i­cals) species. Clear­ly, the use of the com­put­er to not only solve but also for­mu­late the mod­el would be help­ful in that it would allow the mod­el­er to focus on the basic chem­istry, physics and approx­i­ma­tions of the mod­el.

Our recent work has led to the devel­op­ment of an auto­mat­ed capa­bil­i­ty to mod­el devel­op­ment. Sta­tis­ti­cal sim­u­la­tion of feed­stock struc­ture casts the mod­el­ing prob­lem in mol­e­c­u­lar terms. Reac­tiv­i­ty infor­ma­tion is then orga­nized in terms of quan­ti­ta­tive lin­ear free ener­gy rela­tion­ships. The mod­el equa­tions are then built and cod­ed on the com­put­er. Solu­tion of this chem­i­cal reac­tion net­work, in the con­text of the chem­i­cal reac­tor, pro­vides a pre­dic­tion of the mol­e­c­u­lar com­po­si­tion, which is then orga­nized into any desired com­mer­cial­ly rel­e­vant out­puts. Of par­tic­u­lar note is the Attribute Reac­tion Mod­el approach that is use­ful when the num­ber of desired com­po­nents in the mol­e­c­u­lar mix­ture is con­strained by the prac­ti­cal lim­its of hard­ware and soft­ware.

Michael T. Klein

Michael T. Klein

Biog­ra­phy — Michael T. Klein start­ed his career at the Uni­ver­si­ty of Delaware, where he served as the Eliz­a­beth Inez Kel­ley Pro­fes­sor of Chem­i­cal Engi­neer­ing as well as Depart­ment Chair, Direc­tor of the Cen­ter for Cat­alyt­ic Sci­ence and Tech­nol­o­gy, and Asso­ciate Dean. He then moved to Rut­gers, The State Uni­ver­si­ty of New Jer­sey, to become the Dean of Engi­neer­ing and the Board of Gov­er­nors Pro­fes­sor of Chem­i­cal Engi­neer­ing. On July 1, 2010, he returned to the Uni­ver­si­ty of Delaware to assume his present posi­tion as the Direc­tor of the Uni­ver­si­ty of Delaware Ener­gy Insti­tute and the Dan Rich Chair of Ener­gy.

Pro­fes­sor Klein received a BChE from the Uni­ver­si­ty of Delaware in 1977 and a Sc. D. from MIT in 1981, both in Chem­i­cal Engi­neer­ing. The author of over 200 tech­ni­cal papers and the lead author of the text Mol­e­c­u­lar Mod­el­ing in Heavy Hydro­car­bon Con­ver­sions, he is active in research in the area of chem­i­cal reac­tion engi­neer­ing, with spe­cial empha­sis on the kinet­ics of com­plex sys­tems. He is the Edi­tor-in-Chief of the ACS jour­nal Ener­gy and Fuels and has received the R. H. Wil­helm Award in Chem­i­cal Reac­tion Engi­neer­ing from the AIChE, the NSF PYI Award and the ACS Delaware Val­ley Sec­tion Award. In 2011 Pro­fes­sor Klein was ele­vat­ed to the lev­el of Fel­low of the ACS.