{"89461":{"#nid":"89461","#data":{"type":"event","title":"Prof. Martha Grover, Georgia Tech","body":[{"value":"\u003Cp\u003EProf. Martha Grover, Georgia Tech\n\n\u003Cstrong\u003E\u0026nbsp;\u003C\/strong\u003E\u003C\/p\u003E\u003Cp\u003E\u003Cem\u003E\u003Cstrong\u003EQuantifying the\nkinetics of macromolecular self-assembly via stochastic simulations\u003C\/strong\u003E\u003C\/em\u003E\u003C\/p\u003E\u003Cp\u003ESchool\u003Cstrong\u003E \u003C\/strong\u003EColloquium\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u0026nbsp; A material may\nexist in its thermodynamic equilibrium structure, but often materials are driven\ninto non-equilibrium meta-stable configurations during their assembly. Even\nthough the perfect crystalline state may be the thermodynamic equilibrium, the\nkinetics of nucleation and growth of crystalline domains during cooling may\ncreate distinct domains that intersect at grain boundaries. Dislocations and\nvacancies may also be locked in during processing. Non-equilibrium structures\nvastly increase the space of possible structures, and could be intentionally\nexploited to achieve novel properties.\u003C\/p\u003E\n\n\u003Cp\u003E\u0026nbsp;\u0026nbsp; Stochastic\nsimulations provide a quantitative framework in which to predict the overall\norganization of millions of atoms, based on local pair-wise interactions\nbetween individual atoms or small molecules. The events included in these\nkinetic Monte Carlo simulations may be selected using first-principles\ncalculations, experimental measurements, or ideally their combination. \u0026nbsp;Past studies in our group will be summarized,\nincluding surface diffusion in crystal growth and condensation polymerization\nof hyperbranched polymers.\u003C\/p\u003E\n\n\u003Cp\u003E\u0026nbsp;\u0026nbsp; The talk will then\nfocus on a kinetic Monte Carlo simulation that combines surface diffusion and\npolymerization reactions to investigate a model for the earliest stages of\nchemical evolution, prior to the onset of functional selection.\u0026nbsp; The model includes\nregular environmental cycles, such as dehydration-hydration cycles. \u0026nbsp;New sequences are generated by spontaneous\npolymer formation, and all sequences compete for a finite monomer resource that\nis recycled via reversible polymerization. It is also observed that polymers\nspontaneously form clusters in simulations where polymers diffuse more slowly\nthan monomers, a feature that is reminiscent of a previous proposal that the\nearliest stages of life could have been defined by the collective evolution of\na system-wide cooperation of polymer aggregates. Overall, the results presented\ndemonstrate the merits of considering plausible prebiotic polymer chemistries\nand environments that would have allowed for the rapid turnover of monomer\nresources and for regularly varying monomer\/polymer diffusivities.\u003C\/p\u003E\u003Cp\u003EFor more information contact \u003Ca href=\u0022mailto:ken.brown@chemistry.gatech.edu\u0022\u003EProf. Ken Brown\u003C\/a\u003E (404-385-3125).\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003EProf. Martha Grover, Georgia Tech\n\n\u003Cstrong\u003E\u0026nbsp;\u003C\/strong\u003E\u003C\/p\u003E\u003Cp\u003E\u003Cem\u003E\u003Cstrong\u003EQuantifying the\nkinetics of macromolecular self-assembly via stochastic simulations\u003C\/strong\u003E\u003C\/em\u003E\u003C\/p\u003E\u003Cp\u003ESchool\u003Cstrong\u003E \u003C\/strong\u003EColloquium\u003C\/p\u003E","format":"limited_html"}],"field_summary_sentence":[{"value":"Prof. Martha Grover, Georgia Tech"}],"uid":"27275","created_gmt":"2011-06-10 00:00:00","changed_gmt":"2016-10-08 01:50:49","author":"Shirley Tomes","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2012-04-05T17:00:00-04:00","event_time_end":"2012-04-05T18:00:00-04:00","event_time_end_last":"2012-04-05T18:00:00-04:00","gmt_time_start":"2012-04-05 21:00:00","gmt_time_end":"2012-04-05 22:00:00","gmt_time_end_last":"2012-04-05 22:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"related_links":[{"url":"http:\/\/www.chbe.gatech.edu\/faculty\/grover.php","title":"Dr. Martha Grover"}],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[{"id":"89","name":"chemistry"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003E\u003Cstrong\u003EShirley Tomes\u003C\/strong\u003E\u003Cbr \/\u003EChemistry \u0026amp; Biochemistry\u003Cbr \/\u003E\u003Ca href=\u0022http:\/\/www.gatech.edu\/contact\/index.html?id=st81\u0022\u003EContact Shirley Tomes\u003C\/a\u003E\u003Cbr \/\u003E\u003Cstrong\u003E404-894-0591\u003C\/strong\u003E\u003C\/p\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}