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While theoretical estimates suggest that cavitation of water should occur when pressure falls much below −25 MPa at room temperature, in experiments, we commonly observe conversion to vapor at pressures of the order of 3 kPa. The commonly accepted explanation for this discrepancy is that water usually contains nanometer-sized cavitation nuclei. When the pressure decreases, these nuclei expand and become visible to the naked eye. However, the origin of these cavitation nuclei is not well understood. An earlier work in this field has mainly focused on the inception of nuclei which are purely composed of water vapor, whereas experimental data suggest that these nuclei are mainly composed of air. In this Letter, we develop a theoretical approach to study the inception of cavitation nuclei in water with uniformly dissolved air, using a diffuse interface approach. We derive equations which govern the transition of water with uniformly dissolved air to a critical state. Our results show that the dissolved air decreases the free energy barrier from the initial to the critical state, thereby aiding the formation of cavitation nuclei. This study opens up possibilities to explore cavitation inception in fluids containing dissolved gases. 

In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature of interstate couplings in different representations is highlighted, with the main focus on nonadiabatic and spin-orbit couplings. Second, we describe three NAMD methods that have been used to simulate spin-crossover dynamics, including trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree. Some aspects of employing different electronic structure methods to obtain information about potential energy surfaces and interstate couplings for NAMD simulations are also discussed. Third, representative applications of NAMD to spin crossovers in molecular systems of different sizes and complexities are highlighted. Finally, we pose several fundamental questions related to spin-dependent processes. These questions should be possible to address with future methodological developments in NAMD.