Direct MD simulations of terahertz absorption and 2D spectroscopy applied to explosive crystals

G. Katz, S. Zybin, W. A. Goddard, Y. Zeiri, R. Kosloff

Research output: Contribution to journalArticlepeer-review

37 Scopus citations

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.

Original languageEnglish
Pages (from-to)772-776
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume5
Issue number5
DOIs
StatePublished - 6 Mar 2014

Keywords

  • ReaxFF force field
  • THz spectroscopy
  • crystal slab
  • cyclotrimethylenetrinitramine
  • molecular dynamics
  • triacetone triperoxide

ASJC Scopus subject areas

  • Materials Science (all)
  • Physical and Theoretical Chemistry

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