Diverse Phases of Carbonaceous Materials from Stochastic Simulations
Susanna Monti, Giovanni Barcaro, William A. Goddard, Alessandro Fortunelli
Abstract
). Our observations of diverse phases at the same density agree with experiment. Some of our identified phases provide descriptors consistent with available experimental data on local density, pore sizes, and HRTEM images, showing that DynReaxMas provides a systematic classification of the complex field of amorphous carbonaceous materials that can provide 3D structures to interpret experimental observations.
Topics & Concepts
ReaxFFMaterials scienceAmorphous solidRange (aeronautics)Molecular dynamicsRepresentation (politics)Statistical physicsChemical physicsNanotechnologyPhysicsComputational chemistryChemistryCrystallographyComposite materialInteratomic potentialPoliticsPolitical scienceLawTheoretical and Computational PhysicsMaterial Dynamics and PropertiesMachine Learning in Materials Science