Low-Temperature xTB-MD-DFT Screening of Functionalized Oxide Surface-Patch Models (TiO₂, ZnO, CeO₂) for Hydrocarbon...

Hydrocarbon biodegradation in cold environments is constrained not only by microbial catabolic capacity but also by interfacial access to poorly soluble substrates and by the way remediation materials interact with microbial envelope-related structures. This study presents an uncertainty-aware low-temperature computational screening workflow for prioritizing functionalized oxide surface-patch models that may favor hydrocarbon association while avoiding excessive perturbation of simplified microbial-interface proxies. Twelve finite oxide-ligand candidates derived from TiO₂, ZnO, and CeO₂ patches functionalized with bare, catechol, glycerol, or citric acid states were evaluated against three hydrocarbon probes, hexane, toluene, and naphthalene, and two microbial-interface proxies. The workflow combined GFN2-xTB geometry optimization and relative interaction-energy screening, clean GFN2-xTB/ALPB rescoring with rescue tracking, short xTB-MD perturbation analysis, ORCA refinement of selected candidates, sensitivity analysis of ranking parameters, and integrated evidence classification. The analysis supports interfacial selectivity, rather than maximum adsorption strength, as the central design principle. TiO₂-catechol and TiO₂-glycerol remain experimentally testable primary candidates because their original screening profile combines chemically interpretable hydrocarbon association with comparatively mild microbial-proxy interaction descriptors. ZnO-catechol and ZnO-glycerol emerged as sensitivity-competitive secondary candidates under several scoring assumptions. Completed short xTB-MD trajectories further showed that TiO₂-glycerol produced moderate perturbation against the peptide proxy, whereas TiO₂-glycerol against NAG and ZnO-catechol against the peptide proxy showed very high proxy displacement. Overall, the workflow provides a transparent prioritization framework for experimental validation.