Relative energetics of acetyl-histidine protomers with and without Zn²⁺ and a benchmark of energy methods

We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed individually for either one of five possible protonation states. Comparing the most stable structures between tautomeric forms of negatively charged AcH shows a clear preference for conformers with the neutral imidazole ring protonated at the N-epsilon-2 atom. When adding a zinc cation to the system, the situation is reversed and N-delta-1-protonated structures are energetically more favorable. Obtained minima structures then served as basis for a benchmark study to examine the goodness of commonly applied levels of theory, i.e. force fields, semi-empirical methods, density-functional approximations (DFA), and wavefunction-based methods with respect to high-level coupled-cluster calculations, i.e. the DLPNO-CCSD(T) method. All tested force fields and semi-empirical methods show a poor performance in reproducing the energy hierarchies of conformers, in particular of systems involving the zinc cation. Meta-GGA, hybrid, double hybrid DFAs, and the MP2 method are able to describe the energetics of the reference method within chemical accuracy, i.e. with a mean absolute error of less than 1kcal/mol. Best performance is found for the double hybrid DFA B3LYP+XYG3 with a mean absolute error of 0.7 kcal/mol and a maximum error of 1.8 kcal/mol. While MP2 performs similarly as B3LYP+XYG3, computational costs, i.e. timings, are increased by a factor of 4 in comparison due to the large basis sets required for accurate results

The Chandra X-ray view of the power sources in Cepheus A

The central part of the massive star-forming region Cepheus A contains several radio sources which indicate multiple outflow phenomena, yet the driving sources of the individual outflows have not been identified. We present a high-resolution Chandra observation of this region that shows the presence of bright X-ray sources, consistent with active pre-main sequence stars, while the strong absorption hampers the detection of less luminous objects. A new source has been discovered located on the line connecting H_2 emission regions at the eastern and western parts of Cepheus A. This source could be the driving source of HH 168. We present a scenario relating the observed X-ray and radio emission.Comment: 7 pages, 6 figures, accepted for publication in A&

Numerical Implementation of Harmonic Polylogarithms to Weight w = 8

We present the FORTRAN-code HPOLY.f for the numerical calculation of harmonic polylogarithms up to w = 8 at an absolute accuracy of $\sim 4.9 \cdot 10^{-15}$ or better. Using algebraic and argument relations the numerical representation can be limited to the range $x \in [0, \sqrt{2}-1]$. We provide replacement files to map all harmonic polylogarithms to a basis and the usual range of arguments $x \in ]-\infty,+\infty[$ to the above interval analytically. We also briefly comment on a numerical implementation of real valued cyclotomic harmonic polylogarithms.Comment: 19 pages LATEX, 3 Figures, ancillary dat

Study of leakage currents in pCVD diamonds as function of the magnetic field

pCVD diamond sensors are regularly used as beam loss monitors in accelerators by measuring the ionization of the lost particles. In the past these beam loss monitors showed sudden increases in the dark leakage current without beam losses and these erratic leakage currents were found to decrease, if magnetic fields were present. Here we report on a systematic study of leakage currents inside a magnetic field. The decrease of erratic currents in a magnetic field was confirmed. On the contrary, diamonds without erratic currents showed an increase of the leakage current in a magnetic field perpendicular to the electric field for fields up to 0.6T, for higher fields it decreases. A preliminary model is introduced to explain the observations.Comment: 6 pages, 16 figures, poster at Hasselt Diamond Workshop, Mar 2009, accepted version for publicatio

The evolution of the jet from Herbig Ae star HD 163296 from 1999 to 2011

Young A and B stars, the so-called Herbig Ae/Be stars (HAeBe), are surrounded by an active accretion disk and drive outflows. We study the jet HH 409, which is launched from the HAeBe star HD 163296, using new and archival observations from Chandra and HST/STIS. In X-rays we can show that the central source is not significantly extended. The approaching jet, but not the counter-jet, is detected in Ly alpha. In addition, there is red-shifted Ly alpha emission extended in the same direction as the jet, that is also absent in the counter-jet. We can rule out an accretion or disk-wind origin for this feature. In the optical we find the knots B and B2 in the counter-jet. Knot B has been observed previously, so we can derive its proper motion of 0.37+-0.01 arcsec/yr. Its electron density is 3000/cm^3, thus the cooling time scale is a few months only, so the knot needs to be reheated continuously. The shock speed derived from models of H alpha and forbidden emission lines (FELs) decreased from 50 km/s in 1999 to 30 km/s in 2011 because the shock front loses energy as it travels along the jet. Knot B2 is observed at a similar position in 2011 as knot B was in 1999, but shows a lower ionization fraction and higher mass loss rate, proving variations in the jet launching conditions.Comment: 14 pages, 8 figures, accepted by A&

Advanced dosimetry systems for the space transport and space station

Advanced dosimetry system concepts are described that will provide automated and instantaneous measurement of dose and particle spectra. Systems are proposed for measuring dose rate from cosmic radiation background to greater than 3600 rads/hr. Charged particle spectrometers, both internal and external to the spacecraft, are described for determining mixed field energy spectra and particle fluxes for both real time onboard and ground-based computer evaluation of the radiation hazard. Automated passive dosimetry systems consisting of thermoluminescent dosimeters and activation techniques are proposed for recording the dose levels for twelve or more crew members. This system will allow automatic onboard readout and data storage of the accumulated dose and can be transmitted to ground after readout or data records recovered with each crew rotation

Experimental active and passive dosimetry systems for the NASA Skylab program

Active and passive dosimetry instrumentation to measure absorbed dose, charged particle spectra, and linear energy transfer spectra inside the command module and orbital workshop on the Skylab program were developed and tested. The active dosimetry system consists of one integral unit employing both a tissue equivalent ionization chamber and silicon solid state detectors. The instrument measures dose rates from 0.2 millirad/hour to 25 rads/hour, linear energy transfer spectra from 2.8 to 42.4 Kev/micron, and the proton and alpha particle energy spectra from 0.5 to 75 Mev. The active dosimeter is equipped with a portable radiation sensor for use in astronaut on-body and spacecraft shielding surveys during passage of the Skylab through significant space radiations. Data are transmitted in real time or are recorded by onboard spacecraft tape recorder for rapid evaluation of the radiation levels. The passive dosimetry systems consist of twelve (12) hard-mounted assemblies, each containing a variety of passive radiation sensors which are recoverable at the end of the mission for analysis