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Single crystal neutron diffraction confirmed previously reported X-ray results: Co(Hdmg)

DNA models have become a powerful tool in the simulation of radiation-induced molecular damage. Here, a computer code was developed which calculates the coordinates of individual atoms in supercoiled plasmid DNA. In this prototype study, the known base pair sequence of the pUC19 plasmid has been utilised. The model was built in a three-step process. Firstly, a Monte Carlo simulation was performed to shape a segment chain skeleton. Checks on elastic energy, distance and unknotting were applied. The temperature was considered in two different ways: (a) it was kept constant at 293 K and (b) it was gradually reduced from 350 K to less than 10 K. Secondly, a special smoothing procedure was introduced here to remove the edges from the segment chain without changing the total curve length while avoiding the production of overshooting arcs. Finally, the base pair sequence was placed along the smoothed segment chain and the positions of all the atoms were calculated. As a first result, a few examples of the supercoiled plasmid models will be presented demonstrating the strong influence of appropriate control of the system temperature.

In order to study the formation of thermal vacancies in the Ti–Al alloy system, high-temperature positron lifetime measurements together with a modeling of defect formation in the framework of nearest-neighbor pair bonds were performed for α2Ti3Al and compared to recent results on γTiAl [U. Brossmann, R. Würschum, K. Badura, and H.-E. Schaefer, Phys. Rev. B 49, 6457 (1994)]. Substantial increases of the positron lifetime τ were observed for Ti65.6Al34.4 and Ti77.1Al22.9 in the temperature range T≳1200 K where thermal vacancy concentrations above the detection limit of positron annihilation are expected from the model calculations for the α2 phase. Within the high-temperature increase of the positron lifetime in the α2 and the β phase single-component positron lifetime spectra were observed. This behavior is in contrast to the two-component spectra observed conventionally at intermediate positron trapping rates and is attributed to a fast detrapping and retrapping of positrons at vacancies due to a low positron–vacancy binding energy. For this case, a vacancy formation enthalpy of HFV=(1.55±0.2) eV in α2Ti65.6Al34.4 and HFV=(1.8±0.2) eV in βTi77.1Al22.9 can be derived. These results are discussed in the context of recent 44Ti tracer diffusion studies.