A Variational Approach for Minimizing Lennard-Jones Energies

A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and consists in the iterative solution of a set of deterministic equations with annealing in temperature. The singular short-distance behaviour of the Lennard-Jones potential is adiabatically switched on in order to obtain stable convergence. As testbeds for the approach two distinct ensembles of molecules are used, characterized by a roughly dense-packed ore a more elongated ground state. For the latter, problems are generated from natural frequencies of occurrence of amino acids and phenomenologically determined potential parameters; they seem to represent less disorder than was previously assumed in synthetic protein studies. For the dense-packed problems in particular, the variational algorithm clearly outperforms a gradient descent method in terms of minimal energies. Although it cannot compete with a careful simulating annealing algorithm, the variational approach requires only a tiny fraction of the computer time. Issues and results when applying the method to polyelectrolytes at a finite temperature are also briefly discussed.Comment: 14 pages, uuencoded compressed postscript fil

Interaction effects and transport properties of Pt capped Co nanoparticles

We studied the magnetic and transport properties of Co nanoparticles (NPs) being capped with varying amounts of Pt. Beside field and temperature dependent magnetization measurements we performed delta-M measurements to study the magnetic interactions between the Co NPs. We observe a transition from demagnetizing towards magnetizing interactions between the particles for an increasing amount of Pt capping. Resistivity measurements show a crossover from giant magnetoresistance towards anisotropic magnetoresistance

Existence of a phase transition under finite magnetic field in the long-range RKKY Ising spin glass Dyx_{x}Y1−x_{1-x}Ru2_{2}Si2_{2}

A phase transition of a model compound of the long-range Ising spin glass (SG) Dy$_{x}$Y$_{1-x}$Ru$_{2}$Si$_{2}$, where spins interact via the RKKY interaction, has been investigated. The static and the dynamic scaling analyses reveal that the SG phase transition in the model magnet belongs to the mean-field universality class. Moreover, the characteristic relaxation time in finite magnetic fields exhibits a critical divergent behavior as well as in zero field, indicating a stability of the SG phase in finite fields. The presence of the SG phase transition in field in the model magnet strongly syggests that the replica symmetry is broken in the long-range Ising SG.Comment: 4 pages, 4 figures, to be published in JPSJ (2010

Development and Application of Solid Phase Extraction Method for Polycyclic Aromatic Hydrocarbons in Water Samples in Johannesburg Area, South Africa

A solid phase extraction (SPE) technique has been developed for the quantitative determination of polyaromatic hydrocarbons (PAHs) in aqueous samples. The SPE technique involved extraction of PAHs froma 100 mL sample containing 10 % methanol as a modifier onto C18 cartridges. 40 % methanol in water was used as conditioning solvent, and 3 mL acetone:THF (1:1) as eluting solvent. After eluting, the extract was reduced to 1 mL under nitrogen and then analyzed by GC-MS. The extraction was optimized for the addition of organic modifier, sample load volume, conditioning solvent, washing solvent and eluting solvent. In order to evaluate the practical applicability of SPE technique, water samples were spiked with the PAHs to give final sample concentrationsbetween 3 and 7 μg L–1. Enrichment factors of 81–135 were achieved with relative standard deviations (RSDs) of less than 6 %. Recoveries obtained ranged from 81 to 135 %. Detection limits ranged from 20.0–52.0 ng L–1. The optimized method was validated by analyzing certified reference materials. The optimized method was then applied to spiked real river samples in and around the Johannesburg area, South Africa. The concentrations obtained varied from 22.0 to 1040.0 ng L–1. The RSDs were between 2.3 and 13 %. The overall order of PAHs levels was: phenanthrene > acenaphthene > naphthalene > fluoranthene > pyrene.Keywords: Solid phase extraction, polycyclic aromatic hydrocarbons, water samples, Johannesburg, South Afric

Spin Glasses: Model systems for non-equilibrium dynamics

Spin glasses are frustrated magnetic systems due to a random distribution of ferro- and antiferromagnetic interactions. An experimental three dimensional (3d) spin glass exhibits a second order phase transition to a low temperature spin glass phase regardless of the spin dimensionality. In addition, the low temperature phase of Ising and Heisenberg spin glasses exhibits similar non-equilibrium dynamics and an infinitely slow approach towards a thermodynamic equilibrium state. There are however significant differences in the detailed character of the dynamics as to memory and rejuvenation phenomena and the influence of critical dynamics on the behaviour. In this article, some aspects of the non-equilibrium dynamics of an Ising and a Heisenberg spin glass are briefly reviewed and some comparisons are made to other glassy systems that exhibit magnetic non-equilibrium dynamics.Comment: To appear in J. Phys.: Condens. Matter, Proceedings from HFM2003, Grenobl

Symmetrical Temperature-Chaos Effect with Positive and Negative Temperature Shifts in a Spin Glass

The aging in a Heisenberg-like spin glass Ag(11 at% Mn) is investigated by measurements of the zero field cooled magnetic relaxation at a constant temperature after small temperature shifts $|\Delta T/T_g| < 0.012$. A crossover from fully accumulative to non-accumulative aging is observed, and by converting time scales to length scales using the logarithmic growth law of the droplet model, we find a quantitative evidence that positive and negative temperature shifts cause an equivalent restart of aging (rejuvenation) in terms of dynamical length scales. This result supports the existence of a unique overlap length between a pair of equilibrium states in the spin glass system.Comment: 4 page

Aging and scaling laws in β\beta-hydroquinone-clathrate

The dielectric permittivity of the orientational glass methanol(x=0.73)-$\beta$-hydroquinone-clathrate has been studied as function of temperature and waiting time using different temperature-time-protocols. We study aging, rejuvenation and memory effects in the glassy phase and discuss similarities and differences to aging in spin-glasses. We argue that the diluted methanol-clathrate, although conceptually close to its magnetic pendants, takes an intermediate character between a true spin-glass and a pure random field system

Toward Quantum Superposition of Living Organisms

The most striking feature of quantum mechanics is the existence of superposition states, where an object appears to be in different situations at the same time. The existence of such states has been tested with small objects, like atoms, ions, electrons and photons, and even with molecules. More recently, it has been possible to create superpositions of collections of photons, atoms, or Cooper pairs. Current progress in optomechanical systems may soon allow us to create superpositions of even larger objects, like micro-sized mirrors or cantilevers, and thus to test quantum mechanical phenomena at larger scales. Here we propose a method to cool down and create quantum superpositions of the motion of sub-wavelength, arbitrarily shaped dielectric objects trapped inside a high--finesse cavity at a very low pressure. Our method is ideally suited for the smallest living organisms, such as viruses, which survive under low vacuum pressures, and optically behave as dielectric objects. This opens up the possibility of testing the quantum nature of living organisms by creating quantum superposition states in very much the same spirit as the original Schr\"odinger's cat "gedanken" paradigm. We anticipate our essay to be a starting point to experimentally address fundamental questions, such as the role of life and consciousness in quantum mechanics.Comment: 9 pages, 4 figures, published versio