ReaxFF-MPNN, a reactive force field model that combines the high accuracy of machine learning and the high efficiency of the classical force field, is reported.

Lead ions in water are harmful to human health and ecosystems because of their high toxicity and nondegradability. It is important to explore effective fluorescence probes for Pb²⁺ detection. In this work, surface-functionalized molybdenum disulfide quantum dots (MoS₂ QDs) were prepared using a hydrothermal method, and ammonium tetrathiomolybdate and glutathione were used as precursors. The photoluminescence quantum yield of MoS₂ QDs can be improved to 20.4%, which is higher than that for MoS₂ QDs reported in current research. The as-prepared MoS₂ QDs demonstrate high selectivity and sensitivity for Pb²⁺ ions, and the limit of detection is 0.056 μM. The photoluminescence decay dynamics for MoS₂ QDs in the presence of Pb²⁺ ions in different concentrations indicate that the fluorescence quenching originated from nonradiative electron transfer from excited MoS₂ QDs to the Pb²⁺ ion. The prepared MoS₂ QDs have great prospect and are expected to become a good method for lead ion detection.