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Impurities in water affect ice adhesion strength on surfaces. Depending on the freezing rate, they can be trapped in ice or pushed out, forming a lubricating layer. They also affect the quasi-liquid layer between ice and surface, impacting adhesion. 

Abstract This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe₂as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe₂, the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials. 

Due to their tunable bandgaps and strong spin-valley locking, transition metal dichalcogenides constitute a unique platform for hosting single-photon emitters. Here, we present a versatile approach for creating bright single-photon emitters in WSe2 monolayers by the deposition of gold nanostars. Our molecular dynamics simulations reveal that the formation of the quantum emitters is caused by the highly localized strain fields created by the sharp tips of the gold nanostars. The surface plasmon modes supported by the gold nanostars can change the local electromagnetic fields in the vicinity of the quantum emitters, leading to their enhanced emission intensities. Moreover, by correlating the emission energies and intensities of the quantum emitters, we are able to associate them with two types of strain fields, and derive the existence of a low-lying dark state in their electronic structures. Our findings are highly relevant for the development and understanding of single-photon emitters in transition metal dichalcogenide materials. 

Hydrogen-doped perovskites can be reconfigured by electrical pulses to take on all essential functions necessary for artificial intelligence hardware.