This talk is dedicated to Branka Ladanyi, whose work was instrumental in shaping the field of statistical mechanics of liquids. The design of statistical mechanics theory of Coarse-Graining (CG) requires the development of a clear understanding of how CG methods can faithfully reproduce the physical observable of the corresponding fine-grained (FG) representation. Even more important is to understand, starting from first principles, which FG observables can be reproduced, and which other observables cannot. Finally, the goal is to develop CG representations that are fully transferable, so that they can be applied to a wide range of systems in a variety of thermodynamic conditions. Because analytiaclly tractable, integral equation theory of macromolecular liquids establishes precise conditions for consistency between coarse-grained observables and the corresponding underlying fine-grained quantities. Our approach, the Integral-Equation Coarse-Grained (IECG) model, is analytically solved and in this way provides unambiguous answers to the questions just mentioned.

Coarse-graining of molecular liquids with integral equation theory

253rd National Meeting (2017)

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