Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of wire model vs. extended ladder model

We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site energies of base pairs and the hopping integrals between successive base pairs, i.e., a wire model and (II) at the single-base level, using the on-site energies of the bases and the hopping integrals between neighboring bases, i.e., an \textit{extended} ladder model since we also include diagonal hoppings. We solve a system of $MD$ ("matrix dimension") coupled equations [(I) $MD$ = $N$, (II) $MD$ = $2N$] for the time-independent problem, and a system of $MD$ coupled $1^\text{st}$ order differential equations for the time-dependent problem. We study the HOMO and the LUMO eigenspectra, the occupation probabilities, the Density of States (DOS) and the HOMO-LUMO gap as well as the mean over time probabilities to find the carrier at each site [(I) base pair or (II) base)], the Fourier spectra, which reflect the frequency content of charge transfer (CT) and the pure mean transfer rates from a certain site to another. The two TB approaches give coherent, complementary aspects of electronic properties and charge transfer in B-DNA monomer polymers and dimer polymers.Comment: 20 pages, 23 figure

Effectiveness of thyroid gland shielding in dental CBCT using a paediatric anthropomorphic phantom.

OBJECTIVES: The purpose of the study is to evaluate the effectiveness of thyroid shielding in dental CBCT examinations using a paediatric anthropomorphic phantom. METHODS: An ATOM(®) 706-C anthropomorphic phantom (Computerized Imaging Reference Systems Inc., Norfolk, VA) representing a 10-year-old child was loaded with six thermoluminescent dosemeters positioned at the level of the thyroid gland. Absorbed doses to the thyroid were measured for five commercially available thyroid shields using a large field of view (FOV). RESULTS: A statistically significant thyroid gland dose reduction was found using thyroid shielding for paediatric CBCT examinations for a large FOV. In addition, a statistically significant difference in thyroid gland doses was found depending on the position of the thyroid gland. There was little difference in the effectiveness of thyroid shielding when using a lead vs a lead-equivalent thyroid shield. Similar dose reduction was found using 0.25- and 0.50-mm lead-equivalent thyroid shields. CONCLUSIONS: Thyroid shields are to be recommended when undertaking large FOV CBCT examinations on young patients

Unbiased charge oscillations in B-DNA: Monomer polymers and dimer polymers

We call monomer a B-DNA base pair and examine, analytically and numerically, electron or hole oscillations in monomer and dimer polymers, i.e., periodic sequences with repetition unit made of one or two monomers. We employ a tight-binding (TB) approach at the base-pair level to readily determine the spatiotemporal evolution of a single extra carrier along a N base-pair B-DNA segment. We study highest occupied molecular orbital and lowest unoccupied molecular orbital eigenspectra as well as the mean over time probabilities to find the carrier at a particular monomer. We use the pure mean transfer rate k to evaluate the easiness of charge transfer. The inverse decay length β for exponential fits k(d), where d is the charge transfer distance, and the exponent η for power-law fits k(N) are computed; generally power-law fits are better. We illustrate that increasing the number of different parameters involved in the TB description, the fall of k(d) or k(N) becomes steeper and show the range covered by β and η. Finally, for both the time-independent and the time-dependent problems, we analyze the palindromicity and the degree of eigenspectrum dependence of the probabilities to find the carrier at a particular monomer. © 2015 American Physical Society

Materials identification using a small-scale pixellated x-ray diffraction system

A transmission x-ray diffraction system has been developed using a pixellated, energy-resolving detector (HEXITEC) and a small-scale, mains operated x-ray source (Amptek Mini-X). HEXITEC enables diffraction to be measured without the requirement of incident spectrum filtration, or collimation of the scatter from the sample, preserving a large proportion of the useful signal compared with other diffraction techniques. Due to this efficiency, sufficient molecular information for material identification can be obtained within 5 s despite the relatively low x-ray source power. Diffraction data are presented from caffeine, hexamine, paracetamol, plastic explosives and narcotics. The capability to determine molecular information from aspirin tablets inside their packaging is demonstrated. Material selectivity and the potential for a sample classification model is shown with principal component analysis, through which each different material can be clearly resolved

Estimation of paediatric organ and effective doses from dental cone beam CT using anthropomorphic phantoms

OBJECTIVES: Cone beam CT (CBCT) is an emerging X-ray technology applied in dentomaxillofacial imaging. Previous published studies have estimated the effective dose and radiation risks using adult anthropomorphic phantoms for a wide range of CBCT units and imaging protocols. METHODS: Measurements were made five dental CBCT units for a range of imaging protocols, using 10-year-old and adolescent phantoms and thermoluminescent dosimeters. The purpose of the study was to estimate paediatric organ and effective doses from dental CBCT. RESULTS: The average effective doses to the 10-year-old and adolescent phantoms were 116 μSv and 79 μSv, respectively, which are similar to adult doses. The salivary glands received the highest organ dose and there was a fourfold increase in the thyroid dose of the 10-year-old relative to that of the adolescent because of its smaller size. The remainder tissues and salivary and thyroid glands contributed most significantly to the effective dose for a 10-year-old, whereas for an adolescent the remainder tissues and the salivary glands contributed the most significantly. It was found that the percentage attributable lifetime mortality risks were 0.002% and 0.001% for a 10-year-old and an adolescent patient, respectively, which are considerably higher than the risk to an adult having received the same doses. CONCLUSION: It is therefore imperative that dental CBCT examinations on children should be fully justified over conventional X-ray imaging and that dose optimisation by field of view collimation is particularly important in young children