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Simulation of model amphiphiles in solution

Computer simulation can provide molecular level insight into the apparently complex properties of even simple systems. Amphiphiles don't come any simpler than methanol; yet there is a wealth of information to be gained about the structure and dynamics of such apparently simple solutes in solution. Using Molecular Dynamics simulations we have found that even solutions that we conventionally think of as totally miscible can display microimmiscibility on a molecular level, giving rise to anomalous thermodynamics in these systems. The images on the left illustrate how a mixture of methanol and water—a simple yet prototypical solvated amphiphile—exhibits such immiscibility. Despite being totally 'miscible' on a macroscopic scale, molecular dynamics simulations reveal that the water forms large clusters that persist for long times.