Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals
G. Katz, Sergey V. Zybin, William A. Goddard III, Yehuda Zeiri, Ronnie Kosloff
Abstract
A direct molecular dynamics simulation of the THz spectrum of a molecular crystal is presented. A time-dependent electric field is added to a molecular dynamics simulation of a crystal slab. The absorption spectrum is composed from the energy dissipated calculated from a series of applied pulses characterized by a carrier frequency. The spectrum of crystalline cyclotrimethylenetrinitramine (RDX) and triacetone triperoxide (TATP) were simulated with the ReaxFF force field. The proposed direct method avoids the linear response and harmonic approximations. A multidimensional extension of the spectroscopy is suggested and simulated based on the nonlinear response to a single polarized pulse of radiation in the perpendicular polarization direction.
Group Members
Katz, G., Zybin, S. V., III, W. A. G., Zeiri, Y., & Kosloff, R. (2014). Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals. *J. Phys. Chem. Lett.*, *5*(5), 772-776. https://doi.org/10.1021/jz402801m