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A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethyleneglycol/oxide (PEG/PEO) in aqueous solution is reported to be used inimplicit-solvent material models in a wide temperature (i.e., solvent quality)range. The T-dependent nonbonded CG interactions are derived from a combined"bottom-up" and "top-down" approach. The pair potentials calculated fromatomistic replica-exchange molecular dynamics simulations in combination withthe iterative Boltzmann inversion are post-refined by benchmarking toexperimental data of the radius of gyration. For better handling and a fullycontinuous transferability in T-space, the pair potentials are convenientlytruncated and mapped to an analytic formula with three structural parametersexpressed as explicit continuous functions of T. It is then demonstrated thatthis model without further adjustments successfully reproduces otherexperimentally known key thermodynamic properties of semi-dilute PEG solutionssuch as the full equation of state (i.e., T-dependent osmotic pressure) forvarious chain lengths as well as their cloud point (or collapse) temperature.

A temperature-dependent implicit-solvent model of polyethylene glycol in aqueous solution