In Silico Prediction of Materials for Energy Applications

Meeting Program — September 2016

Dion Vlachos
Dion Vla­chos
Eliz­a­beth Inez Kel­ley Pro­fes­sor of Chem­i­cal
& Bio­mol­e­c­u­lar Engi­neer­ing and Pro­fes­sor of Physics,
Uni­ver­si­ty of Delaware

Abstract — In this talk, the need for new mate­ri­als in var­i­ous ener­gy domains will be dis­cussed. Mul­ti­scale sim­u­la­tion will then briefly be intro­duced as an enabling tech­nol­o­gy to address diverse engi­neer­ing top­ics. A spe­cif­ic appli­ca­tion of mul­ti­scale sim­u­la­tion is the pre­dic­tion of macro­scop­ic behav­ior from first prin­ci­ples. A more impact­ful avenue of research is how one could use mul­ti­scale mod­el­ing in reverse engi­neer­ing for pre­dict­ing new mate­ri­als for pro­duc­tion of ener­gy and chem­i­cals and ener­gy stor­age. We will demon­strate how descrip­tor-based mod­el­ing can enable such a search of nov­el mate­ri­als with emer­gent behav­ior and assess this frame­work with exper­i­ments. An out­stand­ing ques­tion is how reli­able and robust are mod­el pre­dic­tions in com­par­ing to data and our quest for search­ing new mate­ri­als. We will demon­strate this method­ol­o­gy for the spe­cif­ic exam­ple of ammo­nia decom­po­si­tion for hydro­gen pro­duc­tion for fuel cells and briefly touch upon renew­able chem­i­cals and fuels from lig­no­cel­lu­losic bio­mass.
Biog­ra­phy — Dion­i­sios (Dion) G. Vla­chos is the Eliz­a­beth Inez Kel­ley Pro­fes­sor of Chem­i­cal & Bio­mol­e­c­u­lar Engi­neer­ing and Pro­fes­sor of Physics at the Uni­ver­si­ty of Delaware and the Direc­tor of the Catal­y­sis Cen­ter for Ener­gy Inno­va­tion (CCEI), an Ener­gy Fron­tier Research Cen­ter (EFRC) fund­ed by the Depart­ment of Ener­gy (DOE). He obtained a five-year diplo­ma in Chem­i­cal Engi­neer­ing from the Nation­al Tech­ni­cal Uni­ver­si­ty of Athens, Greece in 1987, his M.S. and Ph.D. from the Uni­ver­si­ty of Min­neso­ta in 1990 and 1992 respec­tive­ly, and spent a post­doc­tor­al year at the Army High Per­for­mance Com­put­ing Research Cen­ter in Min­neso­ta. After that, Dr. Vla­chos joined the Uni­ver­si­ty of Mass­a­chu­setts as an assis­tant pro­fes­sor, was pro­mot­ed to an asso­ciate pro­fes­sor in 1998 and joined the Uni­ver­si­ty of Delaware in 2000. He was a vis­it­ing fel­low at Prince­ton Uni­ver­si­ty in the spring of 2000, a vis­it­ing fac­ul­ty mem­ber at Thomas Jef­fer­son Uni­ver­si­ty and Hos­pi­tal in the spring of 2007 and the George Pierce Dis­tin­guished Pro­fes­sor of Chem­i­cal Engi­neer­ing and Mate­ri­als Sci­ence at the Uni­ver­si­ty of Min­neso­ta in the fall of 2007.

Pro­fes­sor Vla­chos is the recip­i­ent of the R. H. Wil­helm Award in Chem­i­cal Reac­tion Engi­neer­ing from AIChE and is an AAAS Fel­low. He also received a NSF Career Award and an Office of Naval Research Young Inves­ti­ga­tor Award. He is a mem­ber of AIChE, ACS, the Com­bus­tion Insti­tute, MRS, the North Amer­i­can Catal­y­sis Soci­ety (NACS) and the Soci­ety for Indus­tri­al and Applied Math­e­mat­ics (SIAM).

Dr. Vla­chos’ main research thrust is mul­ti­scale mod­el­ing and sim­u­la­tion along with their appli­ca­tion to catal­y­sis, crys­tal growth, portable micro­chem­i­cal devices for pow­er gen­er­a­tion, pro­duc­tion of renew­able fuels and chem­i­cals, cat­a­lyst infor­mat­ics, detailed and reduced kinet­ic mod­el devel­op­ment and process inten­si­fi­ca­tion. He is the cor­re­spond­ing author of more than 340 ref­er­eed pub­li­ca­tions with near­ly 10,000 cita­tions and has giv­en over 200 ple­nary lec­tures, keynote lec­tures and oth­er invit­ed talks. Pro­fes­sor Vla­chos has served as an exec­u­tive edi­tor of the Chem­i­cal Engi­neer­ing Sci­ence jour­nal and also served or cur­rent­ly serves on the edi­to­r­i­al advi­so­ry board of ACS Catal­y­sis, Reac­tion Chem­istry & Engi­neer­ing, Indus­tri­al and Engi­neer­ing Chem­istry Research, Applied Catal­y­sis A: Gen­er­al, Pro­ceed­ings of the Com­bus­tion Insti­tute, the Open Ener­gy and Fuels Jour­nal, the Jour­nal of Nano Ener­gy and Pow­er Research and the Jour­nal of Chem­i­cal Engi­neer­ing & Process Tech­nol­o­gy.