Thermodynamic consistency in the structure-based integral equation coarse-grained method

• The Integral Equation Coarse-Grained method (IECG) is structurally and thermodynamically consistent in the conditions to which it applies.
• At melt density, the IECG approach is solved analytically, formally proving thermodynamic and structural consistency.
• We show that structural and thermodynamic quantities obtained by the IECG are within the error of the data from the atomistic simulations.

The Integral Equation Coarse-Grained method is an approach that simplifies the representation of a polymer melt into a liquid of coarse-grained chains, considerably speeding up the computation of the melt properties, while reproducing with accuracy structure and thermodynamics of the corresponding atomistic description. In a recent paper [Polymer 111, 103 (2017)], it was stated that the structure-based Integral Equation Coarse-Grained approach does not give thermodynamic consistency. Here we present new calculations that confirm the validity of this method in predicting consistent pressure and radial distribution functions with atomistic simulations. Other details of the method are also discussed.

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