Nuclear quantum effects in solids using a colored-noise thermostat

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the fluctuations in positions and momenta as a function of the vibrational frequency, and fit them so as to reproduce the quantum-mechanical behavior, with minimal a priori knowledge of the details of the system. We discuss the application of the thermostat to diamond and to ice Ih. We find that results in agreement with path-integral molecular dynamics can be obtained using only a fraction of the computational effort.Comment: submitted for publicatio

Climate change and viticulture - a quantitative analysis of a highly dynamic research field

In this study, we analyzed the newly emerging research field of climate change in combination with viticulture. Our analyses have two objectives: First, the overall publication output and the growth of research on climate change and viticulture is presented and analyzed. We developed a sophisticated search query to cover the relevant literature as completely as possible and to exclude irrelevant literature. The time evolution of the publications of the research topic as well as the most contributing journals and countries of authors, and the major research areas are presented. Second, most important publications in the historical context of this field are identified. Both analyses are based on a carefully selected publication set of 1039 papers (articles, reviews, and conference proceedings) dealing with the implications of climate change for viticulture. The results reveal that the number of papers published per year dealing with climate change and viticulture shows a strong increase: Since around 2000, the number increased by a factor of ten, whereas in the same time period the overall number of papers increased by a factor of around two. We identified 14 citation classics which include fundamental early works of viticulture with a weak connection to climate change and more recent works with a stronger connection to climate change

Hydrogen Absorption Properties of Metal-Ethylene Complexes

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=1 and 2, respectively. Here we extend this study to include a large number of other metals and different isomeric structures. We obtained interesting results for light metals such as Li. The ethylene molecule is able to complex with two Li atoms with a binding energy of 0.7 eV/Li which then binds up to two H2 molecules per Li with a binding energy of 0.24 eV/H2 and absorption capacity of 16 wt %, a record high value reported so far. The stability of the proposed metal-ethylene complexes was tested by extensive calculations such as normal-mode analysis, finite temperature first-principles molecular dynamics (MD) simulations, and reaction path calculations. The phonon and MD simulations indicate that the proposed structures are stable up to 500 K. The reaction path calculations indicate about 1 eV activation barrier for the TM2-ethylene complex to transform into a possible lower energy configuration where the ethylene molecule is dissociated. Importantly, no matter which isometric configuration the TM2-ethylene complex possesses, the TM atoms are able to bind multiple hydrogen molecules with suitable binding energy for room temperature storage. These results suggest that co-deposition of ethylene with a suitable precursor of TM or Li into nanopores of light-weight host materials may be a very promising route to discovering new materials with high-capacity hydrogen absorption properties

The effect of organic management on soil quality indicators

This report was presented at the UK Organic Research 2002 Conference. A range of physical, biological and chemical parameters were measured in organic soil that had been managed in different ways and in a conventional control. Factors were identified that could be used to construct an index of soil quality

Stability domains of actin genes and genomic evolution

In eukaryotic genes the protein coding sequence is split into several fragments, the exons, separated by non-coding DNA stretches, the introns. Prokaryotes do not have introns in their genome. We report the calculations of stability domains of actin genes for various organisms in the animal, plant and fungi kingdoms. Actin genes have been chosen because they have been highly conserved during evolution. In these genes all introns were removed so as to mimic ancient genes at the time of the early eukaryotic development, i.e. before introns insertion. Common stability boundaries are found in evolutionary distant organisms, which implies that these boundaries date from the early origin of eukaryotes. In general boundaries correspond with introns positions of vertebrates and other animals actins, but not much for plants and fungi. The sharpest boundary is found in a locus where fungi, algae and animals have introns in positions separated by one nucleotide only, which identifies a hot-spot for insertion. These results suggest that some introns may have been incorporated into the genomes through a thermodynamic driven mechanism, in agreement with previous observations on human genes. They also suggest a different mechanism for introns insertion in plants and animals.Comment: 9 Pages, 7 figures. Phys. Rev. E in pres

Quantum Fluctuations Driven Orientational Disordering: A Finite-Size Scaling Study

The orientational ordering transition is investigated in the quantum generalization of the anisotropic-planar-rotor model in the low temperature regime. The phase diagram of the model is first analyzed within the mean-field approximation. This predicts at $T=0$ a phase transition from the ordered to the disordered state when the strength of quantum fluctuations, characterized by the rotational constant $\Theta$, exceeds a critical value $\Theta_{\rm c}^{MF}$. As a function of temperature, mean-field theory predicts a range of values of $\Theta$ where the system develops long-range order upon cooling, but enters again into a disordered state at sufficiently low temperatures (reentrance). The model is further studied by means of path integral Monte Carlo simulations in combination with finite-size scaling techniques, concentrating on the region of parameter space where reentrance is predicted to occur. The phase diagram determined from the simulations does not seem to exhibit reentrant behavior; at intermediate temperatures a pronounced increase of short-range order is observed rather than a genuine long-range order.Comment: 27 pages, 8 figures, RevTe

Precision high voltage divider for the KATRIN experiment

The Karlsruhe Tritium Neutrino Experiment (KATRIN) aims to determine the absolute mass of the electron antineutrino from a precise measurement of the tritium beta-spectrum near its endpoint at 18.6 keV with a sensitivity of 0.2 eV. KATRIN uses an electrostatic retardation spectrometer of MAC-E filter type for which it is crucial to monitor high voltages of up to 35 kV with a precision and long-term stability at the ppm level. Since devices capable of this precision are not commercially available, a new high voltage divider for direct voltages of up to 35 kV has been designed, following the new concept of the standard divider for direct voltages of up to 100 kV developed at the Physikalisch-Technische Bundesanstalt (PTB). The electrical and mechanical design of the divider, the screening procedure for the selection of the precision resistors, and the results of the investigation and calibration at PTB are reported here. During the latter, uncertainties at the low ppm level have been deduced for the new divider, thus qualifying it for the precision measurements of the KATRIN experiment.Comment: 22 pages, 12 figure