Issue No. 03 - May/June (1999 vol. 1)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.764209
Atomistic simulations can clarify phase transitions of "simple" systems, formed from atoms of a pure substance or from small molecules, in quantitative details. More complex materials (such as surfactant layers or polymer mixtures) require coarse-grained models, but the predictive capability for specific chemical properties of nature is lost. Nevertheless, studies using such coarse-grained models are very useful because they give insight into the generic features responsible for a particular phase's behavior. Two specific examples illustrate this gained insight, namely the phase diagram of dense, fluid Langmuir monolayers and the unmixing of polymer blends in a thin-layer geometry.
M. Müller, K. Binder and F. Schmid, "How Simulations Clarify Complex Material Phase Transitions," in Computing in Science & Engineering, vol. 1, no. , pp. 10-12, 1999.