{"id":4621,"date":"2016-09-07T20:09:08","date_gmt":"2016-09-08T00:09:08","guid":{"rendered":"http:\/\/catalysisclubphilly.org\/?p=4621"},"modified":"2016-09-07T20:09:08","modified_gmt":"2016-09-08T00:09:08","slug":"in-silico-prediction-of-materials-for-energy-applications","status":"publish","type":"post","link":"http:\/\/catalysisclubphilly.org\/awe9a91v\/abstracts\/in-silico-prediction-of-materials-for-energy-applications\/","title":{"rendered":"In Silico Prediction of Materials for Energy Applications"},"content":{"rendered":"<h3>Meeting Program \u2014 September 2016<\/h3>\n<p>&nbsp;<br>\n<a href rel=\"attachment wp-att-3956\"><img decoding=\"async\" src=\"http:\/\/catalysisclubphilly.org\/awe9a91v\/uploads\/2016\/09\/Dion_Vlachos_2016.png\" alt=\"Dion Vlachos\" width=\"140\" class=\"alignleft size-thumbnail wp-image-3956\"><\/a><br>\n<strong>Dion Vla\u00adchos<\/strong><br>\n<em>Eliz\u00ada\u00adbeth Inez Kel\u00adley Pro\u00adfes\u00adsor of Chem\u00adi\u00adcal<br>\n<span class=\"amp\">&amp;<\/span> Bio\u00admol\u00ade\u00adc\u00adu\u00adlar Engi\u00adneer\u00ading and Pro\u00adfes\u00adsor of Physics,<br>\nUni\u00adver\u00adsi\u00adty of Delaware<br>\n<\/em><br>\n&nbsp;<br>\n&nbsp;<br>\n&nbsp;<br>\n&nbsp;<br>\n&nbsp;<br>\n<strong>Abstract<\/strong> \u2014 In this talk, the need for new mate\u00adri\u00adals in var\u00adi\u00adous ener\u00adgy domains will be dis\u00adcussed.  Mul\u00adti\u00adscale sim\u00adu\u00adla\u00adtion will then briefly be intro\u00adduced as an enabling tech\u00adnol\u00ado\u00adgy to address diverse engi\u00adneer\u00ading top\u00adics. A spe\u00adcif\u00adic appli\u00adca\u00adtion of mul\u00adti\u00adscale sim\u00adu\u00adla\u00adtion is the pre\u00addic\u00adtion of macro\u00adscop\u00adic behav\u00adior from first prin\u00adci\u00adples. A more impact\u00adful avenue of research is how one could use mul\u00adti\u00adscale mod\u00adel\u00ading in reverse engi\u00adneer\u00ading for pre\u00addict\u00ading new mate\u00adri\u00adals for pro\u00adduc\u00adtion of ener\u00adgy and chem\u00adi\u00adcals and ener\u00adgy stor\u00adage.  We will demon\u00adstrate how descrip\u00adtor-based mod\u00adel\u00ading can enable such a search of nov\u00adel mate\u00adri\u00adals with emer\u00adgent behav\u00adior and assess this frame\u00adwork with exper\u00adi\u00adments.  An out\u00adstand\u00ading ques\u00adtion is how reli\u00adable and robust are mod\u00adel pre\u00addic\u00adtions in com\u00adpar\u00ading to data and our quest for search\u00ading new mate\u00adri\u00adals. We will demon\u00adstrate this method\u00adol\u00ado\u00adgy for the spe\u00adcif\u00adic exam\u00adple of ammo\u00adnia decom\u00adpo\u00adsi\u00adtion for hydro\u00adgen pro\u00adduc\u00adtion for fuel cells and briefly touch upon renew\u00adable chem\u00adi\u00adcals and fuels from lig\u00adno\u00adcel\u00adlu\u00adlosic bio\u00admass.<br>\n&nbsp;<br>\n<strong>Biog\u00adra\u00adphy<\/strong> \u2014 Dion\u00adi\u00adsios (Dion) G. Vla\u00adchos is the Eliz\u00ada\u00adbeth Inez Kel\u00adley Pro\u00adfes\u00adsor of Chem\u00adi\u00adcal <span class=\"amp\">&amp;<\/span> Bio\u00admol\u00ade\u00adc\u00adu\u00adlar Engi\u00adneer\u00ading and Pro\u00adfes\u00adsor of Physics at the Uni\u00adver\u00adsi\u00adty of Delaware and the Direc\u00adtor of the Catal\u00ady\u00adsis Cen\u00adter for Ener\u00adgy Inno\u00adva\u00adtion (CCEI), an Ener\u00adgy Fron\u00adtier Research Cen\u00adter (EFRC) fund\u00aded by the Depart\u00adment of Ener\u00adgy (DOE). He obtained a five-year diplo\u00adma in Chem\u00adi\u00adcal Engi\u00adneer\u00ading from the Nation\u00adal Tech\u00adni\u00adcal Uni\u00adver\u00adsi\u00adty of Athens, Greece in 1987, his M.S. and Ph.D. from the Uni\u00adver\u00adsi\u00adty of Min\u00adneso\u00adta in 1990 and 1992 respec\u00adtive\u00adly, and spent a post\u00addoc\u00adtor\u00adal year at the Army High Per\u00adfor\u00admance Com\u00adput\u00ading Research Cen\u00adter in Min\u00adneso\u00adta. After that, Dr. Vla\u00adchos joined the Uni\u00adver\u00adsi\u00adty of Mass\u00ada\u00adchu\u00adsetts as an assis\u00adtant pro\u00adfes\u00adsor, was pro\u00admot\u00aded to an asso\u00adciate pro\u00adfes\u00adsor in 1998 and joined the Uni\u00adver\u00adsi\u00adty of Delaware in 2000. He was a vis\u00adit\u00ading fel\u00adlow at Prince\u00adton Uni\u00adver\u00adsi\u00adty in the spring of 2000, a vis\u00adit\u00ading fac\u00adul\u00adty mem\u00adber at Thomas Jef\u00adfer\u00adson Uni\u00adver\u00adsi\u00adty and Hos\u00adpi\u00adtal in the spring of 2007 and the George Pierce Dis\u00adtin\u00adguished Pro\u00adfes\u00adsor of Chem\u00adi\u00adcal Engi\u00adneer\u00ading and Mate\u00adri\u00adals Sci\u00adence at the Uni\u00adver\u00adsi\u00adty of Min\u00adneso\u00adta in the fall of 2007.  <\/p>\n<p>Pro\u00adfes\u00adsor Vla\u00adchos is the recip\u00adi\u00adent of the R. H. Wil\u00adhelm Award in Chem\u00adi\u00adcal Reac\u00adtion Engi\u00adneer\u00ading from AIChE and is an AAAS Fel\u00adlow. He also received a NSF Career Award and an Office of Naval Research Young Inves\u00adti\u00adga\u00adtor Award. He is a mem\u00adber of AIChE, ACS, the Com\u00adbus\u00adtion Insti\u00adtute, MRS, the North Amer\u00adi\u00adcan Catal\u00ady\u00adsis Soci\u00adety (NACS) and the Soci\u00adety for Indus\u00adtri\u00adal and Applied Math\u00ade\u00admat\u00adics (SIAM).  <\/p>\n<p>Dr. Vla\u00adchos\u2019 main research thrust is mul\u00adti\u00adscale mod\u00adel\u00ading and sim\u00adu\u00adla\u00adtion along with their appli\u00adca\u00adtion to catal\u00ady\u00adsis, crys\u00adtal growth, portable micro\u00adchem\u00adi\u00adcal devices for pow\u00ader gen\u00ader\u00ada\u00adtion, pro\u00adduc\u00adtion of renew\u00adable fuels and chem\u00adi\u00adcals, cat\u00ada\u00adlyst infor\u00admat\u00adics, detailed and reduced kinet\u00adic mod\u00adel devel\u00adop\u00adment and process inten\u00adsi\u00adfi\u00adca\u00adtion. He is the cor\u00adre\u00adspond\u00ading author of more than 340 ref\u00ader\u00adeed pub\u00adli\u00adca\u00adtions with near\u00adly 10,000 cita\u00adtions and has giv\u00aden over 200 ple\u00adnary lec\u00adtures, keynote lec\u00adtures and oth\u00ader invit\u00aded talks. Pro\u00adfes\u00adsor Vla\u00adchos has served as an exec\u00adu\u00adtive edi\u00adtor of the Chem\u00adi\u00adcal Engi\u00adneer\u00ading Sci\u00adence jour\u00adnal and also served or cur\u00adrent\u00adly serves on the edi\u00adto\u00adr\u00adi\u00adal advi\u00adso\u00adry board of ACS Catal\u00ady\u00adsis, Reac\u00adtion Chem\u00adistry <span class=\"amp\">&amp;<\/span> Engi\u00adneer\u00ading, Indus\u00adtri\u00adal and Engi\u00adneer\u00ading Chem\u00adistry Research, Applied Catal\u00ady\u00adsis A: Gen\u00ader\u00adal, Pro\u00adceed\u00adings of the Com\u00adbus\u00adtion Insti\u00adtute, the Open Ener\u00adgy and Fuels Jour\u00adnal, the Jour\u00adnal of Nano Ener\u00adgy and Pow\u00ader Research and the Jour\u00adnal of Chem\u00adi\u00adcal Engi\u00adneer\u00ading <span class=\"amp\">&amp;<\/span> Process Tech\u00adnol\u00ado\u00adgy. <\/p>\n","protected":false},"excerpt":{"rendered":"<p>Meet\u00ading Pro\u00adgram \u2014 Sep\u00adtem\u00adber 2016 &nbsp; Dion Vla\u00adchos Eliz\u00ada\u00adbeth Inez Kel\u00adley Pro\u00adfes\u00adsor of Chem\u00adi\u00adcal <span class=\"amp\">&amp;<\/span> Bio\u00admol\u00ade\u00adc\u00adu\u00adlar Engi\u00adneer\u00ading and Pro\u00adfes\u00adsor of Physics, Uni\u00adver\u00adsi\u00adty of Delaware &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Abstract \u2014 In this talk, the need for new mate\u00adri\u00adals in var\u00adi\u00adous ener\u00adgy domains will be dis\u00adcussed. Mul\u00adti\u00adscale sim\u00adu\u00adla\u00adtion will then briefly be intro\u00adduced as an [\u2026]<\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[15],"tags":[],"class_list":["post-4621","post","type-post","status-publish","format-standard","hentry","category-abstracts"],"_links":{"self":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/4621","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/comments?post=4621"}],"version-history":[{"count":1,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/4621\/revisions"}],"predecessor-version":[{"id":4622,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/4621\/revisions\/4622"}],"wp:attachment":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/media?parent=4621"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/categories?post=4621"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/tags?post=4621"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}