Topical Conference Co-Sponsors: AIChE Groups/Areas 1a, 1d, 2e, 4, 8a, 8e, 9, 10a, 16e, 20, and the Research and New Technology Committee; American Chemical Society (Industrial and Engineering Chemistry Division and Physical Chemistry Division); American Physical Society (Division of Condensed Matter Physics); and Materials Research Society |
Conference co-chairs: Kenneth R. Cox (Ohio State University) Peter T. Cummings (University of Tennessee and Oak Ridge National Laboratory); and Phillip R. Westmoreland (University of Massachusetts Amherst) |
Author instructions (Record of Presentation) | Short course | Sessions | More about this field... |
Background Molecular modeling has reached a level of sophistication and accuracy that makes it an increasingly essential and highly useful tool for chemical engineers. At the same time, the methods, capabilities, and limitations are often not yet well known across our profession. This AIChE topical conference, held as part of the 1998 AIChE Annual Meeting, was created to advance the field and to educate potential users in industry and academia, focussing on applications and new developments through a short course, plenary sessions, contributed papers, and interactive posters. It is intended to serve the expert user, those who need to understand possible uses and results, and those who simply want to learn about the area.
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Phospholipid Monolayer in Contact with Water: Molecular Dynamics Simulation |
"Computational Chemistry" can include the area of molecular simulations, but more often it refers to using quantum mechanics to model molecular structure and energetics ("computational quantum chemistry"). Techniques include semi-empirical molecular orbital theory, ab initio wavefunction and density functional theories, and quantum reaction theories. Applied in tandem with statistical mechanics, these methods yield many measurable physical and chemical properties.
These tools are finding use in many subdisciplines of the field, such
as design, fluid mechanics, equilibrium and nonequilibrium
thermodynamics, kinetics, biochemical engineering, inorganic and organic
materials engineering, and environmental engineering.
Exploiting these methods has become
more feasible than ever before, predicting and
correlating transport, thermochemical, kinetic, and mechanical
properties. Some 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. For example, adsorption of
acetate on a cluster of Pd
is modeled (at right)
using electronic density functional theory.
The opening plenary sessions will emphasize case studies as aids to learning how these methods can be used most effectively. Successes (and failures!) have had both technical and institutional features:
Information for authors.
AIChE now requires
a brief "Record of Presentation" or extended abstract, which must include
Introduction, Results, Discussion, and References. Figures may be used,
and adequate contact information must be provided.
There is no minimum
length requirement, and the author has great latitude in format.
For an acceptable example, see a
two-page handout contributed last year.
For this Topical Conference, the Records will be assembled into a
booklet. Authors had to
submit the Records on plain white bond by September 4 to:
Tutorial course on "Fundamentals and Applications of Molecular and Materials Modeling"
P. R. Westmoreland, U. Massachusetts: Ab Initio Quantum Chemistry: Thermochemistry and Kinetics | ||
AM: | Four 45-minute presentations of fundamentals and use | |
PM: | Four 45-minute presentations of case studies |
Go to the home page of the AIChE Discussion Group on Molecular Modeling and Simulation in Chemical Engineering.