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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.
Marcus Müller, Kurt Binder, Friederike Schmid, "How Simulations Clarify Complex Material Phase Transitions", Computing in Science & Engineering, vol. 1, no. , pp. 10-12, May/June 1999, doi:10.1109/5992.764209
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