{"667408":{"#nid":"667408","#data":{"type":"news","title":"The Fundamental Questions: Jesse McDaniel Awarded NSF CAREER Grant for Research Into New Method of Predicting Chemical Reaction Rates, Leveraging Computer Modeling","body":[{"value":"\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EOur world is powered by chemical reactions. From new medicines and biotechnology to sustainable energy solutions developing and understanding the chemical reactions behind innovations is a critical first step in pioneering new advances. And a key part of developing new chemistries is discovering how the rates of those chemical reactions can be accelerated or changed.\u0026nbsp;\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EFor example, even an everyday chemical reaction, like toasting bread, can substantially change in speed and outcome \u2014 by increasing the heat, the speed of the reaction increases, toasting the bread faster. Adding another chemical ingredient \u2014 like buttering the bread before frying it \u2014 also changes the outcome of the reaction: the bread might brown and crisp rather than toast. The lesson? Certain chemical reactions can be accelerated or changed by adding or altering key variables, and understanding those factors is crucial when trying to create the desired reaction (like avoiding burnt toast!).\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EChemists currently use quantum chemistry techniques to predict the rates and energies of chemical reactions, but the method is limited: predictions can usually only be made for up to a few hundred atoms. In order to scale the predictions to larger systems, and predict the environmental effects of reactions, a new framework needs to be developed.\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Ca href=\u0022https:\/\/chemistry.gatech.edu\/people\/jesse-mcdaniel\u0022\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EJesse McDaniel (School of Chemistry and Biochemistry)\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/a\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E is creating that framework by leveraging computer modeling techniques. Now, a new NSF CAREER grant will help him do so. \u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EThe National Science Foundation Faculty Early Career Development Award is a five-year grant designed to help promising researchers establish a foundation for a lifetime of leadership in their field. Known as CAREER awards, the grants are NSF\u2019s most prestigious funding for untenured assistant professors.\u0026nbsp;\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u201cI am excited about the CAREER research because we are really focusing on fundamental questions that are central to all of chemistry,\u201d McDaniel says\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E about the project.\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Ch3\u003E\u003Cbr \/\u003E\r\n\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cstrong\u003E\u003Cspan\u003E\u003Cspan\u003EPioneering a new framework\u003C\/span\u003E\u003C\/span\u003E\u003C\/strong\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/h3\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u201cChemical reactions are inherently quantum mechanical in nature,\u201d McDaniel explains. \u201cElectrons rearrange as chemical bonds are broken and formed.\u201d While this type of quantum chemistry can allow scientists to predict the rates and energies of different reactions, these predictions are limited to only tens or hundreds of atoms. That\u2019s where McDaniel\u2019s team comes in. They\u2019re developing modeling techniques based on quantum chemistry that could function over multiple scales, using computer models to scale the predictions. They hope this will help predict environmental effects on chemical reaction rates.\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EBy developing modeling techniques that can be applied to reactions at multiple scales, McDaniel aims to expand scientist\u2019s ability to predict and model chemical reactions, and how they interact with their environments. \u201cOur goal is to understand the microscopic mechanisms and intermolecular interactions through which chemical reactions are accelerated within unique solvation environments such as microdroplets, thin films, and heterogenous interfaces,\u201d McDaniel says. He hopes that it will allow for computational modeling of chemical reactions in much larger systems.\u0026nbsp;\u0026nbsp;\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Ch3\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cstrong\u003E\u003Cspan\u003E\u003Cspan\u003EInterdisciplinary research\u003C\/span\u003E\u003C\/span\u003E\u003C\/strong\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/h3\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EAs a theoretical and computational chemist, McDaniel\u2019s chemistry experiments don\u2019t take place in a typical chemistry lab \u2014 rather, they take place in a computer lab,\u0026nbsp; where Georgia Tech\u2019s robust computer science and software development community functions as a key resource.\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u201cWe run computer simulations on high performance computing clusters,\u201d McDaniel explains. \u201cIn this regard, we benefit from the HPC infrastructure at Georgia Tech, including the \u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Ca href=\u0022https:\/\/pace.gatech.edu\/\u0022\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EPartnership for an Advanced Computing Environment (PACE) team\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/a\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E, as well as the computational resources provided in the \u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Ca href=\u0022https:\/\/coda.gatech.edu\/\u0022\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003Enew CODA building\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/a\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E.\u201d\u0026nbsp;\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u201cSoftware is also a critical part of our research,\u201d he continues. \u201cMy colleague \u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Ca href=\u0022https:\/\/www.cc.gatech.edu\/people\/c-david-sherrill\u0022\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EProfessor David Sherrill\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/a\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E and \u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Ca href=\u0022http:\/\/vergil.chemistry.gatech.edu\/\u0022\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003Ehis group\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/a\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E are lead developers of the Psi4 quantum chemistry software, and this software comprises a core component of our multi-scale modeling efforts.\u201d\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003EIn this respect, McDaniel is eager to to involve the next generation of chemists and computer scientists, showcasing the connection between these different fields. McDaniel\u2019s team will partner with regional high school teachers, collaborating to integrate software and data science tools within the high school educational curriculum.\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u201cOne thing I like about this project,\u201d McDaniel says, \u201cis that all types of chemists \u2014 organic, inorganic, analytical, bio, physical, etc. \u2014 care about how chemical reactions happen, and how reactions are influenced by their surroundings.\u201d \u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n","summary":"","format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003ESchool of Chemistry and Biochemistry\u0027s\u003C\/span\u003E\u003C\/span\u003E \u003Cspan\u003E\u003Cspan\u003EJesse McDaniel \u003C\/span\u003E\u003C\/span\u003Eis creating a framework to predict chemical reaction rates, leveraging computer modeling techniques. Now, a new NSF CAREER grant will help him do so. \u201cI am excited about the CAREER research because we are really focusing on fundamental questions that are central to all of chemistry,\u201d McDaniel says\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E\u003Cspan\u003E about the project.\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/span\u003E\u003C\/p\u003E\r\n","format":"limited_html"}],"field_summary_sentence":[{"value":"By developing modeling techniques that can be applied to reactions at multiple scales, McDaniel aims to expand scientist\u2019s ability to predict and model chemical reactions, and how they interact with their environments."}],"uid":"35599","created_gmt":"2023-04-18 17:05:05","changed_gmt":"2024-01-10 20:47:58","author":"sperrin6","boilerplate_text":"","field_publication":"","field_article_url":"","dateline":{"date":"2023-04-19T00:00:00-04:00","iso_date":"2023-04-19T00:00:00-04:00","tz":"America\/New_York"},"extras":[],"hg_media":{"670577":{"id":"670577","type":"image","title":"Chemistry Mosaic","body":null,"created":"1681837853","gmt_created":"2023-04-18 17:10:53","changed":"1681837908","gmt_changed":"2023-04-18 17:11:48","alt":"An mosaic-like illustration of chemistry equipment, including flasks and beakers","file":{"fid":"253462","name":"Chemistry_Mosaic.png","image_path":"\/sites\/default\/files\/2023\/04\/18\/Chemistry_Mosaic.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2023\/04\/18\/Chemistry_Mosaic.png","mime":"image\/png","size":1718936,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2023\/04\/18\/Chemistry_Mosaic.png?itok=D9k1iEph"}},"672733":{"id":"672733","type":"image","title":"Jesse McDaniel","body":null,"created":"1704919628","gmt_created":"2024-01-10 20:47:08","changed":"1704919655","gmt_changed":"2024-01-10 20:47:35","alt":"Jesse McDaniel","file":{"fid":"256029","name":"Jesse-McDaniel-web.jpg","image_path":"\/sites\/default\/files\/2024\/01\/10\/Jesse-McDaniel-web.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/01\/10\/Jesse-McDaniel-web.jpg","mime":"image\/jpeg","size":806229,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/01\/10\/Jesse-McDaniel-web.jpg?itok=8LE2n0X_"}}},"media_ids":["670577","672733"],"related_links":[{"url":"https:\/\/cos.gatech.edu\/news\/chemistry-chaos-peptides-and-infinite-problems-georgia-tech-researchers-pioneer-new-frontiers","title":"Chemistry, Chaos, Peptides, and (Infinite) Problems: Georgia Tech Researchers Pioneer New Frontiers with NSF CAREER Grants Primary tabs"},{"url":"https:\/\/cos.gatech.edu\/news\/making-medicines-vinayak-agarwal-awarded-nsf-career-grant-peptide-research","title":"Making Medicines: Vinayak Agarwal Awarded NSF CAREER Grant for Peptide Research"},{"url":"https:\/\/cos.gatech.edu\/news\/chasing-chaos-alex-blumenthal-awarded-career-grant-research-chaos-fluid-dynamics","title":"Chasing Chaos: Alex Blumenthal Awarded CAREER Grant for Research in Chaos, Fluid Dynamics"},{"url":"https:\/\/cos.gatech.edu\/news\/solving-infinite-problems-anton-bernshteyn-awarded-nsf-career-grant-developing-new-unified","title":"Solving Infinite Problems: Anton Bernshteyn awarded NSF CAREER grant for developing a new, unified theory of descriptive combinatorics and distributed algorithms"}],"groups":[{"id":"1278","name":"College of Sciences"},{"id":"1188","name":"Research Horizons"},{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[{"id":"141","name":"Chemistry and Chemical Engineering"},{"id":"153","name":"Computer Science\/Information Technology and Security"}],"keywords":[{"id":"192249","name":"cos-community"},{"id":"192258","name":"cos-data"},{"id":"192863","name":"go-ai"}],"core_research_areas":[{"id":"39441","name":"Bioengineering and Bioscience"},{"id":"39431","name":"Data Engineering and Science"}],"news_room_topics":[],"event_categories":[],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003EWritten by Selena Langner\u003C\/p\u003E\r\n","format":"limited_html"}],"email":["jess.hunt@cos.gatech.edu"],"slides":[],"orientation":[],"userdata":""}}}