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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering
mechanics methods will allow very large systems to be treated using quantum methods in the reactive core and force fields for the remainder of the systems, for example in enzymatic chemistry. Many specific needs can be identified:
methods to simulate quantum molecular dynamics in condensed systems without approximating the system as a quantum system coupled to a classical bath. This is not now possible although there has been some progress toward this end in the treatment of simple physical models. This is a development that will benefit greatly from the development of practical quantum computers.
development of methods to bypass the problem of multiple time scales in molecular dynamics. This difficulty is particularly egregious in the protein-folding problem.
methods for the efficient sampling of rough energy landscapes such as those found in proteins. Because of high energy barriers in such systems, most of the time is spent sampling energy basins near the starting configuration. The development of efficient methods is required for the determination of structural and thermodynamic properties as well as for efficient refinement of protein structure.
accurate polarizable force fields for peptides, water, etc. Improved force fields explicitly incorporating polarization are being developed. Until rapid ab initio molecular dynamics methods exist, such force fields are required for the simulation of chemical systems with chemical accuracy.
to understand the kinetics of protein folding from a mechanistic point of view. Abstract schemes have been proposed, but there is much yet to do before this goal is realized.
to develop methods for understanding and predicting energy transfer, electron transport, and the entirely new quantum effects involving coherence that arise in nanoscale devices.
to develop the statistical mechanics of fluids and fluid mixtures—for example, to obtain improved understanding of associating fluids, hydrophobicity, and ionic systems.
to develop computational tools for solid-state problems, including calculation of magnetic, optical, electrical, and mechanical properties of molecular and extended solids in both ground and excited states.
to correlate theoretical predictions with experimental results, designing experiments specifically to test various theoretical predictions. As this is done, and is successful, the role of mathematical theory in chemistry will increase in value.
Process Systems Engineering
A number of major challenges exist in process systems engineering in which computing will play a major role. These can be grouped by major areas of application:
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