Phospholipid Monolayer in Contact with Water: Molecular Dynamics Simulation

"Molecular Simulation" is commonly used to mean the use of force-field physics or interaction potentials to simulate behaviors of individual molecules or ensembles of molecules. Numerical outgrowths of classical and statistical mechanics, the methods include molecular mechanics, molecular dynamics, and Monte Carlo-based simulation techniques.

"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:

• The need to mesh methods and people from chemistry and chemical engineering who are traditionally separate;
• Identifying measures of success, crucial for credibility with overoptimistic or skeptical management and clients;
• The need to keep 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.

  ---
• AIChE's Computational Molecular Science and Engineering Forum, CoMSEF.
  
• ChE academic research groups
  
• On-line courses and texts
  
• Commercial and free software
  
• Other sites
  
• Journals and technical reports
  Go to AIChE's home page.
  Last update: August 21, 2001.
  Contact westm@ecs.umass.edu for corrections or inquiries.