ReaxFF Reactive Force Field Development forPredicting Vibrational and Thermal Properties of Molybdenum Disulfide
Project Summary: Accurately characterizing the phonon dispersion and lattice thermal conductivity of large-scale two-dimensional (2D) transition metal dichalcogenide (TMD) systems is challenging for first-principles methods due to the computational cost. Empirical molecular dynamics can be used for this purpose, as thermal transport in 2D TMDs is dominated by phonons. This approach requires an accurate force field.
