Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering

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ing the computation can all be envisaged as taking place on an appropriately enabled handheld device. Many of these tools exist in a disconnected and primitive form today: Much of the challenge lies in integrating the tools and adapting them for the IPPDO application.

WHY ALL THIS IS IMPORTANT

In the final analysis, basic understanding of chemistry will require successful theoretical approaches. For example, in our picture of the exact pathways involved in a chemical reaction there is no current hope that we can directly observe it in full molecular detail on the fast and microscopic scale on which it occurs. As discussed in Chapter 4, our ability to make a detailed picture of every aspect of a chemical reaction will come most readily from theories in which those aspects can be calculated, but theories whose predictions have been validated by particular incisive experiments.

When we have the information from the sequencing of the human genome, and want to understand the properties of those proteins that are coded by some of the genes but not yet known experimentally, we need to solve the protein-folding problem. Then we can translate the gene sequence—which specifies the sequence of amino acids—into the three-dimensional structure of the unknown protein.

For practical applications, good effective theories and computational tools are invaluable. We want to calculate the properties of molecules that have not yet been made, to select a likely medicine for synthesis. We want to be able to calculate what catalyst would best speed a particular reaction with selectivity, so that catalyst can be created and used in manufacturing. We want to calculate the properties of organized chemical systems, nanometer-sized particles, and aggregates whose properties can be valuable in computers and in other electronic devices. We need to develop new and powerful computational methods that span from the atomic and molecular level to the chemical-process and chemical-enterprise level in order to allow their effective integration for multiscale simulation and optimization. We want to synthesize energy-efficient and environmentally benign processes that are cost effective. We want to manage networks of plants that eliminate inventories and can be operated in a safe and responsive manner. With increasingly powerful computers and better software, these goals seem within reach in the future, and they will greatly enhance our capabilities—both in basic and applied chemistry and in chemical engineering.

As discussed above, simulation and modeling are central components of process engineering. Improvements in these techniques will permit the design of much more efficient processes and facilities. Integrating the current and future capabilities of computational chemistry and process engineering will result in improved materials, chemicals, and pharmaceuticals; yield more efficient environmentally benign processes to manufacture them; and accomplish this while providing greater financial return.

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