Monte carlo simulations and atomic calculations for auger processes in biomedical nanotheranostics

Maximiliano Montenegro, Sultana N. Nahar, Anil K. Pradhan, Ke Huang, Yan Yu

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

We present numerical simulations of X-ray emission and absorption in a biological environment for which we have modified the general-purpose computer code Geant4. The underlying mechanism rests on the use of heavy nanoparticles delivered to specific sites, such as cancerous tumors, and treated with monoenergetic X-rays at resonant atomic and molecular transitions. X-ray irradiation of high-Z atoms results in Auger decays of photon emission and electron ejections creating multiple electron vacancies. These vacancies may be filled either be radiative decays from higher electronic shells or by excitations from the K-shell at resonant energies by an external X-ray source, as described in an accompanying paper by Pradhan et al. in this volume. Our Monte Carlo models assume normal body material embedded with a layer of gold nanoparticles. The simulation results presented in this paper demonstrate that resonant excitations via Kα, Kβ, etc., transitions result in a considerable enhancement in localized X-ray energy deposition at the layer with gold nanoparticles, compared with nonresonant processes and energies. The present results could be applicable to in vivo therapy and diagnostics (theranostics) of cancerous tumors using high-Z nanoparticles and monochromatic X-ray sources according to the resonant theranostics (RT) methodology.

Original languageEnglish (US)
Pages (from-to)12364-12369
Number of pages6
JournalJournal of Physical Chemistry A
Volume113
Issue number45
DOIs
StatePublished - Nov 12 2009

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X rays
Nanoparticles
nanoparticles
x rays
simulation
Gold
Vacancies
Tumors
therapy
General purpose computers
tumors
Electrons
gold
X ray absorption
decay
ejection
Photons
excitation
Monte Carlo simulation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Monte carlo simulations and atomic calculations for auger processes in biomedical nanotheranostics. / Montenegro, Maximiliano; Nahar, Sultana N.; Pradhan, Anil K.; Huang, Ke; Yu, Yan.

In: Journal of Physical Chemistry A, Vol. 113, No. 45, 12.11.2009, p. 12364-12369.

Research output: Contribution to journalArticle

Montenegro, Maximiliano ; Nahar, Sultana N. ; Pradhan, Anil K. ; Huang, Ke ; Yu, Yan. / Monte carlo simulations and atomic calculations for auger processes in biomedical nanotheranostics. In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 45. pp. 12364-12369.
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