Theory, Modeling and Simulation: Research progress report 1994--1995

The Pacific Northwest National Laboratory (PNNL) has established the Environmental Molecular Sciences Laboratory (EMSL). In April 1994, construction began on the new EMSL, a collaborative research facility devoted to advancing the understanding of environmental molecular science. Research in the Theory, Modeling, and Simulation (TM and S) program will play a critical role in understanding molecular processes important in restoring DOE`s research, development, and production sites, including understanding the migration and reactions of contaminants in soils and ground water, developing processes for isolation and processing of pollutants, developing improved materials for waste storage, understanding the enzymatic reactions involved in the biodegradation of contaminants, and understanding the interaction of hazardous chemicals with living organisms. The research objectives of the TM and S program are fivefold: to apply available electronic structure and dynamics techniques to study fundamental molecular processes involved in the chemistry of natural and contaminated systems; to extend current electronic structure and dynamics techniques to treat molecular systems of future importance and to develop new techniques for addressing problems that are computationally intractable at present; to apply available molecular modeling techniques to simulate molecular processes occurring in the multi-species, multi-phase systems characteristic of natural and polluted environments; to extend current molecular modeling techniques to treat ever more complex molecular systems and to improve the reliability and accuracy of such simulations; and to develop technologies for advanced parallel architectural computer systems. Research highlights of 82 projects are given