Many companies have on-going efforts that use molecular modeling and simulation to accelerate development of new specialty materials and to obtain needed thermochemistry and kinetics. By molecular modeling and simulation, we include:
- Molecular mechanics
- Molecular dynamics
- Monte Carlo molecular simulation
- Semi-empirical and ab initio quantum mechanics
- Quantum reaction-rate theories
and recognize that such methods are crucially tied to experimental data and to information technologies. They may yield qualitative relationships, or they may be used to obtain transport, thermochemical, kinetic, and mechanical properties. Examples of current applications are development of adhesives and coatings, adsorbents, enzymes for detergents, halon replacements, homogeneous and heterogeneous catalysts, pharmaceutical drugs, stabilized emulsions, and structured polymers.
Success or the lack of success has depended on both technical and institutional features, such as:
- Meshing traditionally separate methods and people from chemistry and chemical engineering.
- Likewise, keeping on the leading edge by collaboration between application and research.
- Making computer codes and their results available and evaluating their reliability.
- Choosing the right hardware and getting it to the right people.
- Devising idealized calculations that capture the key properties of specialty materials.
Past AIChE Activities
An informal discussion group on these topics has met at the AIChE Annual Meeting since 1992, beginning with a discussion led by Ken Cox (then of Shell) and Paul Mathias (then of Air Products and Chemicals) of Area 1a, AIChE's programming group for Thermodynamics and Transport Properties. In the early 1980's, Keith Gubbins organized the first AIChE programming in molecular simulations, a session of outstanding invited speakers that was nevertheless poorly attended for lack of interest. By 1985, Jim Haile of Clemson and Peter Monson of UMass tried again, this time initiating a series of molecular-simulations sessions that has continued steadily to the present. Such activity had grown significantly by 1992 and had been joined by practical applications of computational quantum chemistry.
Growing out of the 1992 discussions, a plenary session designed for six invited industrial speakers was organized for the 1994 San Francisco Annual Meeting by Ken Cox of Shell and Phil Westmoreland of UMass. 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 plenary and poster sessions was published in I&EC Research (Vol. 34, no. 12, pp. 4149-4221, 1995). This success led to a second such pair of sessions at the 1996 Annual Meeting in Chicago.
The Discussion Group met through this period as an informal set of interested people, working to develop programming in this area through cooperation with existing AIChE programming groups, including Area 1a Thermodynamics and Transport Properties, Area 1b / Group 20 Catalysis and Reaction Engineering, Group 4 Education, Group 8 Material Science and Engineering, Group 9 Environmental, Group 10 Computing and Systems Technology, Group 15 Food, Pharmaceutical & Bioengineering, Group 16 Fuels and Petrochemicals, and especially Area 18j, the Research and New Technologies Committee. Reports of some of these early Discussion Group meetings are at:
At the 1995 AIChE Annual Meeting in Miami Beach, Peter Cummings of U. Tennessee and Oak Ridge National Lab led a proposal on molecular simulation to the CACHE Corporation, a nonprofit organization aimed toward developing Computer Aids for Chemical Engineering. CACHE responded by creating a Molecular Modeling Task Force, which subsequently developed three major activities:
- Web-based textbook on molecular modeling and simulation
- Web-based modules to introduce molecular modeling concepts into existing undergraduate chemical engineering courses
- Conference: Foundations of Molecular Modeling and Simulation (FOMMS 2000, 2003, 2006)
Another major event in AIChE's previous activities was the successful 1998 Topical Conference on "Applying Molecular Modeling and Computational Chemistry" in Miami Beach. This conference included a Sunday short course, three plenary sessions, and twelve sessions of contributed papers including one in poster format. In preparation for that meeting, Tim Anderson of AIChE's Research and New Technologies Committee had proposed that it might be time to consider forming an AIChE Forum, leading to the present CoMSEF. Subsequent years saw more programming, leading to a second Topical Conference on "Applying Molecular Simulations and Computational Chemistry" in Reno. This conference included two Sunday short courses, two plenary sessions, and twenty-three sessions of contributed papers including one in poster format.
The beginning of CoMSEF
On March 5, 2000, AIChE 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), and it was 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.
A Forum is an organization within AIChE that typically organizes programming and conducts other services to the profession. It is similar to an AIChE Division (e.g., Computing and Systems Technology Division) except that its membership is not restricted to AIChE members.
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. The next day, AIChE's Executive Board of the National Program Committee (EBPC) designated CoMSEF as Group 21. A kick-off meeting for CoMSEF was held from 5:15 to 6:00 pm, Wednesday, November 15, 2000, in the San Gabriel A room of the Los Angeles Westin Bonaventure Hotel. The founding officers who agreed to serve for the period from formation up to January 1, 2002, were:
- "Past Chair":Tim Anderson
- Chair: Phil Westmoreland
- 1st Vice Chair: Grant Heffelfinger
- 2nd Vice Chair: Peter Cummings
- Secretary-Treasurer: Carol Hall
- Vice Chair for Communications: Thanos Panagiotopoulos
- Vice Chair for Membership: Joe Golab
- Liaison Director (1 yr): Paulette Clancy [MRS, ...]
- Liaison Director (1 yr): Matthew Neurock [20, ...]
- Liaison Director (2 yr): Pablo Debenedetti [1a, ...]
- Liaison Director (2 yr): Sanat Kumar [8, ...]
As described in the Bylaws, the 2nd Vice Chair, Secretary-Treasurer, and two Liaison Directors (2 yr) will be elected in balloting of the membership during October of each year. The former 2nd Vice Chair will succeed to the 1st Vice Chair, the 1st Vice Chair to the Chair, and the Chair will remain on the Executive Committee as past Chair. Vice Chairs for Membership and Communications will be appointed by the Chair. The full Bylaws describe other organizational aspects. At the 2002 AIChE Annual Meeting in Indianapolis, 24 sessions were sponsored by CoMSEF and six more were directly relevant. Similar levels of programming were held in 2003 in San Francisco, and a third Topical Conference was held in 2004 in Austin.