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The paper introduces a novel coarse-graining strategy for polarizable water models in mesoscopic simulations, focusing on accurately representing dielectric properties and molecular network structuring. They polarize a previously developed non-polar nDPD water model and evaluate its performance against the TIP3P water model by comparing key properties relevant to its use as a dielectric medium. The results demonstrate the model's ability to capture essential dielectric characteristics while maintaining previously well-represented properties.
Polarizable coarse-grained water models can now more accurately capture dielectric responses in mesoscale simulations, bridging the gap between atomistic detail and computational efficiency.
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective representation of their dielectric nature as driven by molecular charge distributions and molecular network structuring. The dielectric nature of a medium leads to complex phenomena such as local polarisability response and restructuring near interfaces in reaction to changes in local charge distributions. Inclusion of such phenomena when using larger-than-atomistic techniques such as coarse-grained molecular dynamics (CG-MD) and dissipative particle dynamics (DPD) is still an open question, to which we provide a novel way to consider and justify the necessary and suitable coarse-graining level, enabling us to compare new polar CG models'performance against that of an underlying atomistic model. We polarise our previous non-polar nDPD water model to prepare it for use in simulations of liquid electrolytes as well as solvated organic membranes and measure its fitness to serve as a dielectric medium by comparing its properties to those of the TIP3P water model, while simultaneously observing changes to properties already represented well by the non-polar model.