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This work aims to develop a method based on a structurally reliable ice modeland a statistically and physico-chemically robust approach for BE distributioninference, with the aim to be applicable to various relevant interstellarspecies. A multiscale computational approach is presented, with a MolecularDynamics (MD) Heat & Quench protocol for the amorphous water ice model, and anONIOM(B3LYP-D3(BJ)/6-311+G**:GFN2-xtb) scheme for the BE inference, with aprime emphasis onto the BE/real system size convergence. The sampling of thebinding configurations is twofold, exploring both regularly spaced bindingsites, as well as various adsorbate-to-substrate orientations on each locallydistinct site. This second source of BE diversity accounts for the localroughness of the potential energy landscape of the substrate. Three differentadsorbate test cases are considered, i.e. NH3, CO and CH4, owing to theirsignificance in dust icy mantles, and their distinct binding behavior withwater ices. The BE distributions for NH3, CO and CH4 have been inferred, withconverged statistics. The distribution for NH3 is better represented by adouble Gaussian component profile. Three starting adsorbate orientations persite are required to reach convergence for both Gaussian components of NH3,while 2 orientations are sufficient for CO, and one unique for CH4 (symmetric).Further geometrical and molecular surrounding insights have been provided.These results encompass previously reported results.

Robust Binding Energy Distribution Sampling on Amorphous Solid Water Models. Method testing and validation with NH3, CO and CH4