Broadband, monochromatic and quasi-monochromatic x-ray propagation in multi-Z media for imaging and diagnostics.

With the advent of monochromatic and quasi-monochromatic x-ray sources, we explore their potential with computational and experimental studies on propagation through a combination of low and high-Z (atomic number) media for applications to imaging and detection. The multi-purpose code GEANT4 and a new code PHOTX are employed in numerical simulations, and a variety of x-ray sources are considered: conventional broadband devices with well-known spectra, quasi-monochromatic laser driven sources, and monochromatic synchrotron x-rays. Phantom samples consisting of layers of low-Z and high-Z material are utilized, with atomic-molecular species ranging from H2O to gold. Differential and total attenuation of x-ray fluxes from the different x-ray sources are illustrated through simulated x-ray images. Main conclusions of this study are: I. It is shown that a 65 keV Gaussian quasi-monochromatic source is capable of better contrast with less radiation exposure than a common 120 kV broadband simulator. II. A quantitative measure is defined and computed as a metric to compare the efficacy of any two x-ray sources, as a function of concentration of high-Z moieties in predominantly low-Z environment and depth of penetration. III. Characteristic spectral features of [Formula: see text], [Formula: see text] fluorescent emission and Compton scattering indicate pathways for accelerating x-ray photoexcitation and absorption; in particular, we model the tungsten [Formula: see text] at 59 keV alongside experimental measurements at the European synchrotron research facility to search for the signature of induced [Formula: see text] resonance fluorescence. The present study should contribute to the understanding of diagnostic potential of new x-ray sources under development, as well as the underlying fundamental physical processes and features for biomedical applications.

Geant4 estimation model of high Z atom concentration for tumor vessel ablation.

In our novel technique of tumor vessels treatment, High Z (HZ) contrast atoms are injected into the blood vessel and the tumor region is irradiated with "narrowband" fluorescence photon (FP) beam tuned to the "resonance energies". Theoretically, this technique guarantees a dose 10(2) - 10(3) higher than that achieved in conventional radiation therapy (RT). Meanwhile, this high dose is confined to a region of tens of micrometers. This will minimize the side effects caused by the high dose to the surrounding tissues. The FPs are generated by electrons impinging onto target made of the same material as the HZ contrast. In order to support the experiment, an estimation model has been developed based on Geant4 Monte Carlo (MC) simulation. This model takes into account physical and biological factors, which can be determined separately. In this work, the derivation of the model was described in detail, and four HZ atoms, gadolinium (Gd), platinum (Pt), gold (Au) and uranium (U) were evaluated using the model. The scaling law for the capability to yield FPs from IEs had been deduced for these HZ atoms. The results also showed that the minimum molar concentration required for apoptosis of tumor endothelial cells (ECs) for Gd, Pt, Au and U in normal experimental condition were 220.44 nmol/ml, 55.57 nmol/ml, 49.78 nmol/ml and 9.05 nmol/ml, respectively.

Resonant X-ray enhancement of the Auger effect in high-Z atoms, molecules, and nanoparticles: potential biomedical applications.

It is shown that X-ray absorption can be considerably enhanced at resonant energies corresponding to K-shell excitation into higher shells with electron vacancies following Auger emissions in high-Z elements and compounds employed in biomedical applications. We calculate Auger resonant probabilities and cross sections to obtain total mass attenuation coefficients with resonant cross sections and detailed resonance structures corresponding to Kalpha, Kbeta, Kgamma, Kdelta, and Keta complexes lying between 6.4-7.1 keV in iron and 67-80 keV in gold. The basic parameters were computed using the relativistic atomic structure codes and the R-matrix codes. It is found that the average enhancement at resonant energies is up to a factor of 1000 or more for associated K --> L, M, N, O, P transitions. The resonant energies in high-Z elements such as gold are sufficiently high to ensure significant penetration in body tissue, and hence the possibility of achieving X-radiation dose reduction commensurate with resonant enhancements for cancer theranostics using high-Z nanoparticles and molecular radiosensitizing agents embedded in malignant tumors. The in situ deposition of X-ray energy, followed by secondary photon and electron emission, will be localized at the tumor site. We also note the relevance of this work to the development of novel monochromatic or narrow-band X-ray emission sources for medical diagnostics and therapeutics.

Monte Carlo simulations and atomic calculations for Auger processes in biomedical nanotheranostics.

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 Kalpha, Kbeta, 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.