{"id":6169,"date":"2017-08-13T12:53:46","date_gmt":"2017-08-13T16:53:46","guid":{"rendered":"http:\/\/groups.etown.edu\/news\/?p=6169"},"modified":"2017-08-14T16:12:26","modified_gmt":"2017-08-14T20:12:26","slug":"theoretical-physical-chemistry-speeds-up-slows-down-reactions-for-much-closer-study","status":"publish","type":"post","link":"https:\/\/news.etown.edu\/index.php\/2017\/08\/13\/theoretical-physical-chemistry-speeds-up-slows-down-reactions-for-much-closer-study\/","title":{"rendered":"Theoretical physical chemistry speeds up, slows down reactions for much closer study"},"content":{"rendered":"

\"\"<\/a><\/p>\n

Gary Hoffman said he works with \u201cnerdy stuff.\u201d The close study of diatomic molecules. Applying physics to chemical systems. Building cluster computers to handle enormous calculations.<\/p>\n

Hoffman is a theoretical physical chemist. Rather than work at a \u201cwet bench,\u201d handling expensive and potentially volatile chemicals, the professor of chemistry and department chair at Elizabethtown College, simulates reactions, via computer.<\/p>\n

Physical chemistry is the application of physics to chemical systems, \u201chow molecules interact with each other,\u201d he said. The theoretical side means he works with enormous equations and, of course, theory, applying known physical laws to determine end results.<\/p>\n

Dunham expansion. Newton\u2019s laws of motion. Quantum mechanics.<\/p>\n

\n

Theoreticians look at potential compounds to see their reaction rather than waiting for trial and error.<\/h2>\n<\/blockquote>\n

Wet bench research can give inconclusive results. They also can be expensive and, literally, explosive. Hoffman, on the other hand, takes information already known about certain molecules and calculates what will happen as other parameters or chemicals are introduced all via programming. Rather than years or decades of waiting for a result, his calculations are run through cluster computers, taking just hours or days to predict what will take place. Hoffman builds the computers himself to solve the intricate equations.<\/p>\n

Often, Hoffman said, it\u2019s necessary to modify reactions, increase temperatures and add various chemicals at different rates. That\u2019s when computer computations can save time, money and potentially lives. Not only that, but a theoretician not only can see what happens in the end, he or she can tell why it occurs and what actually is going on.<\/p>\n

E-town students use Hoffman\u2019s computers and modeling software for their integrated laboratory work and in his physical chemistry courses giving them a leg up on graduates from other colleges and universities.<\/p>\n

Beyond the classroom, Hoffman said, \u201ca lot of drug companies hire theorists, as do national laboratories, petroleum companies, defense industry leaders and the Department of Energy.\u201d<\/p>\n

Hoffman\u2019s specialty is electronic structure theory; a recent project involves diatomic molecules, which are composed of only two atoms. The atoms can be the same\u2014homonuclear\u2014or different chemical elements–heteronuclear.<\/p>\n

Sometimes when making observations, Hoffman said a reaction can occur too quickly for a scientist to observe what is going on.\u00a0 A computer, however, can slow a reaction down to a point where extremely quick changes can be observed.<\/p>\n

\u201cTheoreticians look at potential compounds to see their reaction rather than waiting for trial and error. It\u2019s the WHY behind how things happen,\u201d Hoffman said. \u201cWe can look at any chemical system and deduce its properties. We can work with very dangerous chemicals but on a computer. \u2026 It\u2019s playing with mathematics. It\u2019s exciting to me.\u201d
\n<\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

Gary Hoffman said he works with \u201cnerdy stuff.\u201d The close study of diatomic molecules. Applying physics to chemical systems. Building cluster computers to handle enormous calculations. Hoffman is a theoretical physical chemist. Rather than work at a \u201cwet bench,\u201d handling expensive and potentially volatile chemicals, the professor of chemistry and department chair at Elizabethtown College, […]<\/p>\n","protected":false},"author":46,"featured_media":6170,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_et_pb_use_builder":"","_et_pb_old_content":"","_et_gb_content_width":"","footnotes":""},"categories":[764],"tags":[490,1123,1128],"class_list":["post-6169","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-research-and-academics","tag-achievements-2","tag-chemistry","tag-feature","et-has-post-format-content","et_post_format-et-post-format-standard"],"_links":{"self":[{"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/posts\/6169","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/users\/46"}],"replies":[{"embeddable":true,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/comments?post=6169"}],"version-history":[{"count":2,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/posts\/6169\/revisions"}],"predecessor-version":[{"id":6172,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/posts\/6169\/revisions\/6172"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/media\/6170"}],"wp:attachment":[{"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/media?parent=6169"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/categories?post=6169"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/news.etown.edu\/index.php\/wp-json\/wp\/v2\/tags?post=6169"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}