2011 CoMSEF Impact Award

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

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 Liason Directors

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:

Results of the Sixth Industrial Fluid Properties Simulation Challenge

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

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 ( 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

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:


2009 CoMSEF Graduate Student Award Winners

Congratulations to the 2009 CoMSEF Graduate Student Award winners:

Dimitrios Argyris (The University of Oklahoma)
Advisor: Alberto Striolo

Gloria A. E. Oxford (Northwestern University)
Advisors: Randall Snurrand Linda Broadbelt

The winners (center) of the 2009 CoMSEF Graduate Student Awards and their advisors:

more info about the grad student awards: link

Faculty Award Reminder

Please be reminded that the deadline for the CoMSEF faculty award is July 1st. The 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, Clare McCabe ( ). Please note self-nominations are discouraged.

Full details of the award can be found on the CoMSEF web page at:

17th Symposium on Thermophysical Properties

This is the Seventeenth Symposium of the well-established series of conferences on thermophysical properties. The Symposium is concerned with theoretical, experimental, simulation, and applied aspects of the thermophysical properties of gases, liquids, and solids, including biological systems and will be held June 21 - 26th 2009 in Boulder, Colorado.

The deadline for abstract submission has recently been extended to Jan. 31, 2009

2008 CoMSEF Election

It's time for the election of Vice Chair, Secretary/Treasurer, and 2 Liaison Directors for the CoMSEF executive committee. This election will fill the positions of Vice Chair Clare McCabe (who will become chair), Secretary/Treasurer Joe Golab, and Liaison Directors Perla Balbuena and Roland Faller who have completed their terms.

In order to vote, you'll have to be logged in to your account. Login in on the left hand side of the page or via this link:

If you don't know your username and/or password, click on the "Request new password" link ( ) and enter your email address or username to receive a password by email.

The ballot will be open for voting for three weeks, and voting will close at 23:59 EST on October 23. The results of the election will be announced during the AIChE annual meeting in Philadelphia in November.

If you have any trouble logging in or voting, contact (click the ... to access the full email address) for help.

Please vote for: