Theory of site-disordered magnets

In realistic spinglasses, such as CuMn, AuFe and EuSrS, magnetic atoms are located at random positions. Their couplings are determined by their relative positions. For such systems a field theory is formulated. In certain limits it reduces to the Hopfield model, the Sherrington-Kirkpatrick model, and the Viana-Bray model. The model has a percolation transition, while for RKKY couplings the ``concentration scaling'' T_g proportional to c occurs. Within the Gaussian approximation the Ginzburg-Landau expansion is considered in the clusterglass phase, that is to say, for not too small concentrations. Near special points, the prefactor of the cubic term, or the one of the replica-symmetry- breaking quartic term, may go through zero. Around such points new spin glass phases are found.Comment: 26 pages Revtex, 6 figure

Cloning and characterization of the human DNA-excision repair gene ERCC-1

It is the aim of the work described in this thesis to isolate and characterize human genes involved DNA excision repair. This will facilitate the understanding of the mechanism of this repair process whereas it also provides an important step to better understand the relationship betwe

Thermal decomposition of RDX from reactive molecular dynamics

We use the recently developed reactive force field ReaxFF with molecular dynamics to study thermal induced chemistry in RDX [cyclic-[CH2N(NO2)]3] at various temperatures and densities. We find that the time evolution of the potential energy can be described reasonably well with a single exponential function from which we obtain an overall characteristic time of decomposition that increases with decreasing density and shows an Arrhenius temperature dependence. These characteristic timescales are in reasonable quantitative agreement with experimental measurements in a similar energetic material, HMX [cyclic-[CH2N(NO2)]4]. Our simulations show that the equilibrium population of CO and CO2 (as well as their time evolution) depend strongly of density: at low density almost all carbon atoms form CO molecules; as the density increases larger aggregates of carbon appear leading to a C deficient gas phase and the appearance of CO2 molecules. The equilibrium populations of N2 and H2O are more insensitive with respect to density and form in the early stages of the decomposition process with similar timescales

Psychoeducation for hypochondriasis:A comparison of a cognitive-behavioural approach and a problem-solving approach

In this study, two 6-week psychoeducational courses for hypochondriasis are compared, one based on the cognitive-behavioural approach, and the other on the problem-solving approach. Effects of both courses on hypochondriacal complaints, depression, trait anxiety, and number of problems encountered in daily life, are measured pre-treatment, posttreatment, and at 1- and 6-month follow-up. Participants (N = 48, of whom 4 dropped out), suffering from DSM-IV hypochondriasis, were randomized into one of the two course conditions. Results showed beneficial effects of both courses. Few differential treatment effects were found: in both conditions all effect measures decreased significantly over time (p <0.01). However, between- and inter-individual variability in decrease-patterns was of considerable size, leading to large deviations from the mean pattern. Acceptability and feasibility of both courses were rated highly by their respective participants. It is concluded that both courses can be considered equally beneficial and effective over time, with the effects evident immediately after treatment and maintained over the follow-up period. (c) 2006 Elsevier Ltd. All rights reserved

High-pressure melting curve of hydrogen

The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid deviates considerably from density functional theory calculations. Due to this, the computed melting curve, although shares most of the known features, yields considerably lower melting temperatures compared to extrapolations of the available diamond anvil cell data. This failure of the ReaxFF model, which can reproduce many physical and chemical properties (including chemical reactions in hydrocarbons) of solid hydrogen, hints at an important change in the mechanism of interaction of hydrogen molecules in the liquid state

Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies

We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential methods) and compared with experiment. Calculated energetics and isothermal equation of state (EOS) upon hydrostatic compression obtained by DFT and ReaxFF are both in good agreement with available experimental data. Our calculations of the hydrostatic EOS at zero temperature are extended to high pressures up to 50 GPa. The anisotropic characteristics of PETN upon uniaxial compression were also calculated by both ReaxFF and DFT

Thermal properties of fluorinated graphene

Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force field potential (ReaxFF) optimized to reproduce key quantum mechanical properties of relevant carbon-fluor cluster systems are presented. Molecular dynamics (MD) simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene (GE), graphane (GA) and a sheet of BN. The mean square value of the height fluctuations $$ and the height-height correlation function $H(q)$ for different system sizes and temperatures show that FG is an un-rippled system in contrast to the thermal rippling behavior of graphene (GE). The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along arm-chair and zig-zag direction, respectively.Comment: To appear in Phys. Rev.

Zilte landbouw Texel : een voorbeeld transitieproject 2006-2010 : eindrapport

Het project Zilte Landbouw Texel is in mei 2006 van start gegaan op het perceel nabij ‘De Petten’ op Texel. Er is gekozen om een Zilte Proeftuin aan te leggen op een nabij gelegen perceel waar gedurende twee jaar ongeveer twintig verschillende potentiële zilte gewassen zijn onderzocht op hun groei onder zoute condities en hun marktpotentie. De focus van de werkzaamheden op Texel van de Vrije Universiteit Amsterdam was gericht op Zeekool, Strandbiet, Hertshoornweegbree, Monniksbaard, Reukloze kamille en Wilde Rucola. Daarnaast heeft een langdurig onderzoek plaatsgevonden op de Afsluitdijk wat als referentie heeft gediend voor de natuurlijke groei van halofieten. In de kassen van VU zijn meerdere groei-experimenten onder gecontroleerde omstandigheden uitgevoerd, welke gebruikt zijn om de teelt van de verschillende gewassen op Texel verder te ontwikkelen. De teelt van vooral Zeekool, Zilte Rucola en Strandbiet is met succes opgeschaald en de producten zijn afgezet op de (lokale) markt. Door onder andere de promotie via verschillende kanalen en de unieke smaak van de zilte groenten is een vraag ontstaan naar de zilte gewassen die in veel gevallen het aanbod overtrof

Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals

Quantum chemical calculations providing detailed information of dye-sensitized semiconductor nanocrystals are presented. The calculations are used to elucidate both structural and electronic properties of photoelectrochemical devices, such as environmentally friendly Dye-Sensitized Solar Cells (DSSCs), at the molecular level. Quantum chemical calculations have recently been performed on both organic and organometallic dye molecules attached to titanium dioxide (TiO2) nanocrystals via different anchor and spacer groups. Strategies to make accurate quantum chemical calculations, e.g. at the DFT level of theory, on increasingly realistic models of such dye-sensitized semiconductor interfaces are presented. The ability of different anchor and spacer groups to act as mediators of ultrafast photo-induced electron injection from the dye molecules into the semiconductor nanocrystals is, in particular, discussed in terms of calculated electronic coupling strengths, and direct comparisons with experimental information are made whenever possible. Progress in the development of multi-scale simulation techniques using so called reactive force fields is illustrated for dye-sensitized solar cell systems