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Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals

Katz, G. and Zybin, S. V. and Goddard, W. A., III and Zeiri, Y. and Kosloff, R. (2014) Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals. Journal of Physical Chemistry Letters, 5 (5). pp. 772-776. ISSN 1948-7185 . https://resolver.caltech.edu/CaltechAUTHORS:20140407-080054412

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jz402801m DOIArticle
http://pubs.acs.org/doi/abs/10.1021/jz402801mPublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/jz402801mPublisherSupporting Information
Additional Information:© 2014 American Chemical Society. Received: January 1, 2014; Accepted: January 17, 2014; Published: February 10, 2014. We wish to thank the support of the Department of Homeland Security, ALERT Center of Excellence Award 2013-ST-061- ED0001.
Funders:
Funding AgencyGrant Number
Department of Homeland Security, ALERT Center of Excellence2013-ST-061-ED0001
Issue or Number:5
Record Number:CaltechAUTHORS:20140407-080054412
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20140407-080054412
Official Citation:Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals G. Katz, S. Zybin, W. A. Goddard, III, Y. Zeiri, and R. Kosloff The Journal of Physical Chemistry Letters 2014 5 (5), 772-776
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:44672
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:07 Apr 2014 16:09
Last Modified:03 Oct 2019 06:20

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