(527a) CoMSEF Today -- and Its Origins

CoMSEF, the Computational Molecular Science and Engineering Forum, was formed in November 2000, so 2025 marks its 25th birthday. In this session, I will first describe its present activities and what led up to its founding, and then Sapna Sarupria (2020-22 chair) will describe its evolution through its first 25 years. We will then shift to speakers envisioning future developments in the field, capped by a moderated discussion by a panel of speakers and the audience.

The developments that led to CoMSEF's formation began in the early 1980s when Keith Gubbins of Cornell organized AIChE's first programming on molecular simulations. It was a session of outstanding invited speakers with little attendance, but it started the ball rolling. In 1985 Jim Haile of Clemson and Peter Monson of UMass Amherst initiated a series of molecular-simulations sessions that has continued to the present. By 1992, such activity had grown significantly and had been joined by computational quantum chemistry, However, there was plenty of skepticism that computational chemistry or molecular simulations had practical relevance.

That year, Ken Cox (Shell) and Paul Mathias (Air Products and Chemicals) started an informal discussion group within Area 1a, AIChE's programming group for Thermodynamics and Transport Properties. I worked with them to create a plenary session of six invited industrial speakers showing their applications, held at the 1994 San Francisco Annual Meeting. Over thirty contributed submissions were also received, so an afternoon poster session was organized for the same room. Approximately 250 people attended the plenary session, and a special section of papers from the sessions was published in I&EC Research. That interest led to a second round of sessions at the 1996 Annual Meeting in Chicago. Starting any new sessions in AIChE programming was tough, with or without a programming group, so we obtained the support of ten programming groups, ACS, APS, and MRS. The key heroes were Pablo Debenedetti of Area 1a and Tim Anderson of AIChE's Research and New Technologies Committee, RANTC. Based on the 1994 and 1996 successes, Tim began encouraging us to create a larger event, a Topical Conference.

The resulting 1998 Topical Conference on "Applying Molecular Modeling and Computational Chemistry" was a dramatic success, held as part of the Annual Meeting in Miami Beach. It included a Sunday short course, three plenary sessions, twelve sessions of contributed papers, and standing-room-only attendance. Tim Anderson then proposed it was time to form an AIChE Forum, leading to the present CoMSEF. A forum can include non-AIChE members, in contrast to a division.

In parallel, Peter Cummings of U. Tennessee and Oak Ridge National Lab had led the creation of a Molecular Modeling Task Force within CACHE Corporation, a nonprofit organization aimed toward developing Computer Aids for Chemical Engineering. The task force developed three major activities: A pioneering Web-based textbook on molecular modeling and simulation, Web-based modules to introduce molecular modeling concepts (notably David Kofke's award-winning Etomica software), and FOMMS, the triennial Foundations of Molecular Modeling and Simulation conference that Peter and I created in 2000 and which CoMSEF began co-sponsoring.

On March 5, 2000, the AIChE Board of Directors approved a Forum Organizing Committee for a new forum focused on the science and application of molecular simulations and computational quantum chemistry. Its name was chosen to be the Computational Molecular Science and Engineering Forum (CoMSEF), intended to be a nucleus for programming and other activities in the field. The action was taken in response to a petition gathered at the 1999 Annual Meeting in Dallas. The Formation Committee created a Scope, Objectives, set of Bylaws, and an implementation plan which were approved by AIChE's Chemical Engineering Technology Operating Council (CTOC) on November 11, 2000, and the next day, AIChE's Executive Board of the National Program Committee (EBPC) designated CoMSEF as Group 21 with an allocation of Annual Meeting sessions, all co-sponsored so as to reach into the other programming groups. A kick-off meeting was held Wednesday evening of the Annual Meeting, led by the founding CoMSEF officers:

• "Past Chair": Tim Anderson (Florida)
• Chair: Phil Westmoreland (UMass Amherst)
• 1st Vice Chair: Grant Heffelfinger (Sandia)
• 2nd Vice Chair: Peter Cummings (Tennessee)
• Secretary-Treasurer: Carol Hall (NC State)
• Vice Chair for Communications: Thanos Panagiotopoulos (Cornell)
• Vice Chair for Membership: Joe Golab (Amoco)
• Liaison Director (1 yr): Paulette Clancy (Cornell)
• Liaison Director (1 yr): Matthew Neurock (Virginia)
• Liaison Director (2 yr): Pablo Debenedetti (Princeton)
• Liaison Director (2 yr): Sanat Kumar (Penn State)

CoMSEF was off and running...