In the last 20 years, materials modeling and simulation has grown into an
essential component of research in the chemical and pharmaceutical industries.
Because the field of process design is already quite mature, competitive
advances in chemical synthesis and separation operations occur primarily
through the development and use of material systems with tailored physicochemical
characteristics (e.g., metallocene catalysts for polyolefin production,
polymeric membranes offering a more favorable combination of
permeability and selectivity for separations, and environmentally acceptable
solvents with prescribed thermophysical properties). Furthermore, there is a
shift of emphasis from process to product design, which is intimately related
to materials behavior. With the current trend toward nanotechnology, the
scientist or engineer is often called on to develop new, often hierarchical
material structures with key characteristics in the 0.1–10-nm length scale, so
as to benefit from the unique mechanical, electronic, magnetic, optical, or
other properties that emerge at this scale. Materials that develop such structures
through self-assembly processes, or modify their structure in response
to environmental conditions, are frequently sought.

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