News

2012 Election Results

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During the fall of 2012 we elected a new Vice Chair and Liaison Directors.

Congratulations to Coray Colina (Penn State University) who was elected Vice Chair and to Jim Pfaendtner (University of Washington) and Scott Shell (University of California at Santa Barbara) who were elected Liaison Directors. Also, thanks to Joe Golab (Ineos) who was elected to continue to serve as Secretary/Treasurer.

Thanks to all of the excellent candidates who participated in the election! Thanks also to Kristen Fichthorn for completing her term as chair and now moving to the role of Past Chair and to Arthi Jayaraman and Monica Lamm who completed their terms as Liaison Directors.

2012 CoMSEF Impact Award

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The CoMSEF Executive Committee is pleased to announce that Professor Fernando Escobedo of Cornell University has been selected as the recipient of the 2012 CoMSEF Impact Award. This annual award recognizes outstanding research in computational molecular science and engineering and will be given to Fernando during the CoMSEF General Meeting at the AIChE Annual meeting in Pittsburgh. He will also present a talk on his research at the CoMSEF Plenary Session at the AIChE Annual meeting.

Fernando is the Marjorie Hart Chair of Chemical Engineering at Cornell. He received his Bachelor's degree in Chemical Engineering at Universidad de San Augustin, Peru, a Master's degree in Chemical Engineering from the University of Nebraska-Lincoln, and a PhD in Chemical Engineering from the University of Wisconsin-Madison.

Fernando has made important contributions to the development of new computational methods, which he has then applied to the solution of important problems in the area of complex fluids, including polymers, colloids, and peptides. He is receiving the CoMSEF Impact Award “For the elucidation and prediction of complex phases formed by block copolymers, elastomers, and polyhedral particles, and the advancement of novel Monte Carlo simulation methods". CoMSEF Impact Award recipients must be within 15 years of completion of their highest degree and be current members of CoMSEF.

 

 

 

2012 CoMSEF Impact Award Nomination Solicitation

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CoMSEF is soliciting nominations for the 2012 CoMSEF Impact Award, which recognizes outstanding research in computational molecular science and engineering by a member of CoMSEF. Previous award winners include Ed Maginn (2009), David Sholl (2010), and Bernhardt Trout (2011).

Nominees for the 2012 award may hold positions in academia, industry, or a national laboratory, and must be within 15 years of completion of their highest degree. Candidates earning PhD degrees from 1997 onwards are award eligible. Nominees must be current members of CoMSEF.

A nomination package consisting of the nominee’s CV, a nomination letter and two supporting letters of recommendation should be sent as a single file in pdf format to the CoMSEF Chair, Kristen Fichthorn (fichthorn@psu.edu). The nomination should provide a clear statement as to the impact of the nominees work on the field and an award citation of 25 words or less, beginning with the word 'For'. Self-nominations are discouraged. The deadline for receipt of nominations will be May 1st for the 2012 award with the recipient being announced prior to the Fall AIChE meeting.

Please note that re-nomination of candidates is encouraged. It is recommended but not required that the contents of the nomination package be updated each year; while supporting letters may be re-used, the nomination form must have current dates.

The award recipient will be chosen based on the overall strength of the research accomplishments of the candidates by an ad hoc selection committee consisting of the current CoMSEF chair, the CoMSEF vice-chair and two representatives drawn from related organizations (e.g., area 1a committee, CACHE trustees).

Please contact Kristen Fichthorn (fichthorn@psu.edu) with any questions regarding eligibility or the nomination process.

CoMSEF Elects Two Liaison Directors

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During the fall of 2011, we elected two new Liaison Directors. Congratulations to the newly-elected officers and thanks to all who participated!

Liaison Directors (2011-2013):

  • Cynthia Lo (University of Washington in St. Louis) 
  • Francisco Hung  (Louisiana State University) 

Thanks also to the two out-going Liaison Directors, Ilja Siepmann and Coray Colina, for their participation! A complete listing of the CoMSEF Executive Committee is available on the web: http://comsef.org/executivecommittee

 

2011 CoMSEF Impact Award

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The CoMSEF Executive Committee is pleased to announce that Professor Bernhardt Trout of the Massachusetts Institute of Technology has been selected as the recipient of the 2011 CoMSEF Impact Award. This annual award recognizes outstanding research in computational molecular science and engineering and will be given to Bernhardt during the CoMSEF General Meeting at the AIChE Annual meeting in Minneapolis. He will also present a talk on his research at the CoMSEF Plenary Session at the AIChE Annual meeting. Bernhardt is the Director of the Novartis-MIT Center for Continuous Manufacturing, Co-Chair of the Singapore-MIT Alliance for Chemical and Pharmaceutical Manufacturing, and a Professor of Chemical Engineering at MIT. He received his Bachelor's and Master's degrees in Chemical Engineering from MIT and a PhD in Chemical Engineering from the University of California, Berkeley. Bernhardt has made important contributions to the development of new computational methods, which he has then applied to the solution of important pragmatic problems; most notable is the impact of his work on the manufacture of pharmaceuticals.

He is receiving the CoMSEF Impact Award "For the development of generally applicable and widely used molecular computational algorithms and their use to obtain new mechanistic understanding of industrially relevant problems."

CoMSEF Impact Award recipients must be within 15 years of completion of their highest degree and be current members of CoMSEF.

 

 

2010 CoMSEF Graduate Student Award Winners

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Congratulations to the 2010 CoMSEF Graduate Student Award winners:

Diwakar Shulka (Massachusetts Institute of Technology)
Advisor: Bernhardt Trout

Sumeet C. Pandey (University of Massachusetts Amherst)
Advisor: Dimitrios Maroudas

Left to Right: Dave Kofke, Chair of Grad Student Award Committee; Clare McCabe, CoMSEF Chair; Sumeet Pandey; Diwakar Shulka

More info about the Graduate Student Awards: link

CoMSEF Elects a New Vice-Chair and Two Liaison Directors

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During the fall of 2010, we elected a Vice-Chair and two new Liaison Directors. Congratulations to the newly-elected officers and thanks to all who participated!

Vice-Chair (2010-2012)

  • David Sholl (Georgia Tech.)

Liaison Directors (2010-2012):

 

  • Arthi Jayaraman (University of Colorado Boulder)
  • Monica Lamm (Iowa State University)

Thanks also to the two out-going Liaison Directors, Alberto Striolo and Jeff Errington, as well as to Past- Chair Randy Snurr, for their participation! A complete listing of the CoMSEF Executive Committee is available on the web: http://comsef.org/executivecommittee

 

Results of the Sixth Industrial Fluid Properties Simulation Challenge

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The results of the Sixth Industrial Fluid Properties Simulation Challenge were announced at a special session sponsored by CoMSEF at the AIChE Annual Meeting in Salt Lake City in November 2010. Entrants were challenged to predict the mutual solubility in liquid-liquid equilibria of water and a glycol ether (PROGLYDE DMM TM) as a function of temperature. Unlike most organic solvents, glycol ethers and glycol diethers exhibit an “inverse solubility” relationship with water. They are used in a wide range of product formulations and industrial processes. For example, they are used as solvents and co-solvents in both organic- and water-based formulations for applications such as cleaning solutions, paints, coatings, and inks. A variety of other novel applications have been proposed that take advantage of the inverse solubility behavior.

Seven entries were received, and they were judged based on comparison to experimental data provided by The Dow Chemical Company.

J. Reinisch, A. Klamt, F. Eckert and M.Diedenhofen (COSMOlogic) were named Champions.

P. Bai and J.I. Siepmann (U. Minnesota) were named Runners-Up.

S.-T. Lin, L.-H. Wang, W.-L. Chen, P.-K. Lai, and C.-M. Hsieh (National Taiwan University) were named Honorable Mention.

The other four entries were honored for participating: T. Koddermann, K. N. Kirschner, J. Vrabec, M. Hulsmann, D. Reith (SCAI; U. Paderborn); A. Vahid , F. S. Emami , E. Moharreri, J. R. Elliott (U. Akron); T. Cheng, F. Li, J. Dai, and H. Sun (Shanghai Jiao Tong University); and L. Zhao, C. Wub, and N. Huang (National Institute of Biological Sciences, Beijing, China; Washington University).

Thanks to all who participated in planning and judging the challenge and to the entrants! It is anticipated that a 7th challenge will be planned for 2011.

More information about the Sixth Challenge and previous challenges is available here: link

TM - Trademark of The Dow Chemical Company

Reminder: grad student award nominations are due October 1

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AIChE's Computational Molecular Science and Engineering Forum (CoMSEF) graduate student awards recognize excellence in research by graduate students. The intent of the awards is to reward significant contributions to research in computational molecular science and
engineering by students.

Nominations should consist of a nominating letter from the student's research advisor and the curriculum vitae of the nominee. These should be sent by the advisor via e-mail in pdf format to the CoMSEF Chair (c.mccabe@vanderbilt.edu) by October 1. 

In addition, nominees must present a poster at the CoMSEF Poster session at the AIChE annual meeting.  The nominee must be a graduate student at the time of the poster presentation, and the faculty nominator must be a member of CoMSEF. 
Nominations will be selected by a committee composed of CoMSEF officers
based on the student's CV, the nomination letter from the advisor, and
the quality of the poster presentation.

2009 CoMSEF Early Career Award

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The CoMSEF Executive Committee is pleased to announce that Professor Ed Maginn of the University of Notre Dame has been selected as the recipient of the inaugural CoMSEF Early Career Award. This new annual award recognizes outstanding research in our field and was given to Ed at the start of session 113 - Recent Advances in Molecular Simulation Methods I - at 12:30 PM on Monday November 9 in room Tennessee C of the Gaylord Opryland Hotel during the Annual AIChE meeting.

Ed received his B. S. in Chemical Engineering from Iowa State University in 1987. He then worked for Procter and Gamble as an operations engineer for three years before entering the graduate program in Chemical Engineering at the University of California at Berkeley, where he received his PhD in 1995 under the direction of Doros Theodorou and Alex Bell. He joined the faculty of Notre Dame in 1995 and is presently Professor of Chemical and Biomolecular Engineering. Ed has over 90 refereed publications and two patents and is the recipient of the Dow Outstanding New Faculty Award from the American Society for Engineering Education as well as an CAREER Award from the National Science Foundation. He has also received several teaching awards, including the BP Outstanding Teacher award for the Notre Dame College of Engineering, two John A. Kaneb Awards from the University of Notre Dame and the AIChE Student Chapter Outstanding Teaching Award.

Ed is receiving the CoMSEF Early Career Award for his development of molecular simulation algorithms to study fundamental thermodynamics and transport behavior and his specific contributions to the understanding of nanoporous materials and ionic liquids. CoMSEF Early Career Award recipients must be in the early stages of their professional careers (in academia, industry, or a national laboratory), defined as being within 15 years of completion of the highest degree and be current members of CoMSEF.

 

CoMSEF Chair Clare McCabe presents the Early Career Award to Ed Maginn:

 

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