Molecular dynamics characterization of n-octyl-beta-D-glucopyranoside micelle structure in aqueous solution

n-Octyl-beta-D-glueopyranoside (OG) is a non-ionic glycolipid, which is used widely in biotechnical and biochemical applications. All-atom molecular dynamics simulations from two different initial coordinates and velocities in explicit solvent have been performed to characterize the structural behaviour of an OG aggregate at equilibrium conditions. Geometric packing properties determined from the simulations and small angle neutron scattering experiment state that OG micelles are more likely to exist in a non-spherical shape, even at the concentration range near to the critical micelle concentration (0.025 M). Despite few large deviations in the principal moment of inertia ratios, the average micelle shape calculated from both simulations is a prolate ellipsoid. The deviations at these time scales are presumably the temporary shape change of a micelle. However, the size of the micelle and the accessible surface areas were constant during the simulations with the micelle surface being rough and partially elongated. Radial distribution functions computed for the hydroxyl oxygen atoms of an OG show sharper peaks at a minimum van der Waals contact distance than the acetal oxygen, ring oxygen, and anomeric carbon atoms. This result indicates that these atoms are pointed outwards at the hydrophilic/hydrophobic interface, form hydrogen bonds with the water molecules, and thus hydrate the micelle surface effectively. (c) 2005 Elsevier Inc. All rights reserved.

From point defects to plate tectonic faults

Understanding and explaining emergent constitutive laws in the multi-scale evolution from point defects, dislocations and two-dimensional defects to plate tectonic scales is an arduous challenge in condensed matter physics. The Earth appears to be the only planet known to have developed stable plate tectonics as a means to get rid of its heat. The emergence of plate tectonics out of mantle convection appears to rely intrinsically on the capacity to form extremely weak faults in the top 100 km of the planet. These faults have a memory of at least several hundred millions of years, yet they appear to rely on the effects of water on line defects. This important phenomenon was first discovered in laboratory and dubbed ``hydrolytic weakening''. At the large scale it explains cycles of co-located resurgence of plate generation and consumption (the Wilson cycle), but the exact physics underlying the process itself and the enormous spanning of scales still remains unclear. We present an attempt to use the multi-scale non-equilibrium thermodynamic energy evolution inside the deforming lithosphere to move phenomenological laws to laws derived from basic scaling quantities, develop self-consistent weakening laws at lithospheric scale and give a fully coupled deformation-weakening constitutive framework. At meso- to plate scale we encounter in a stepwise manner three basic domains governed by the diffusion/reaction time scales of grain growth, thermal diffusion and finally water mobility through point defects in the crystalline lattice. The latter process governs the planetary scale and controls the stability of its heat transfer mode.

Molecular phase space transport in water:non-stationary random walk model

Molecular transport in phase space is crucial for chemical reactions because it defines how pre-reactive molecular configurations are found during the time evolution of the system. Using Molecular Dynamics (MD) simulated atomistic trajectories we test the assumption of the normal diffusion in the phase space for bulk water at ambient conditions by checking the equivalence of the transport to the random walk model. Contrary to common expectations we have found that some statistical features of the transport in the phase space differ from those of the normal diffusion models. This implies a non-random character of the path search process by the reacting complexes in water solutions. Our further numerical experiments show that a significant long period of non-stationarity in the transition probabilities of the segments of molecular trajectories can account for the observed non-uniform filling of the phase space. Surprisingly, the characteristic periods in the model non-stationarity constitute hundreds of nanoseconds, that is much longer time scales compared to typical lifetime of known liquid water molecular structures (several picoseconds).

Nonlinear dynamics of a periodically driven Duffing resonator coupled to a Van der Pol oscillator

We explore the dynamics of a periodically driven Duffing resonator coupled elastically to a van der Pol oscillator in the case of 1?:?1 internal resonance in the cases of weak and strong coupling. Whilst strong coupling leads to dominating synchronization, the weak coupling case leads to a multitude of complex behaviours. A two-time scales method is used to obtain the frequency-amplitude modulation. The internal resonance leads to an antiresonance response of the Duffing resonator and a stagnant response (a small shoulder in the curve) of the van der Pol oscillator. The stability of the dynamic motions is also analyzed. The coupled system shows a hysteretic response pattern and symmetry-breaking facets. Chaotic behaviour of the coupled system is also observed and the dependence of the system dynamics on the parameters are also studied using bifurcation analysis.

A preliminary study into emergent behaviours in a lattice of interacting nonlinear resonators and oscillators

Future sensor arrays will be composed of interacting nonlinear components with complex behaviours with no known analytic solutions. This paper provides a preliminary insight into the expected behaviour through numerical and analytical analysis. Specically, the complex behaviour of a periodically driven nonlinear Duffing resonator coupled elastically to a van der Pol oscillator is investigated as a building block in a 2D lattice of such units with local connectivity. An analytic treatment of the 2-device unit is provided through a two-time-scales approach and the stability of the complex dynamic motion is analysed. The pattern formation characteristics of a 2D lattice composed of these units coupled together through nearest neighbour interactions is analysed numerically for parameters appropriate to a physical realisation through MEMS devices. The emergent patterns of global and cluster synchronisation are investigated with respect to system parameters and lattice size.

Techniques for determining bias and stability in satellite altimeters

The case for monitoring large-scale sea level variability is established in the context of the estimation of the extent of anthropogenic climate change. Satellite altimeters are identified as having the potential to monitor this change with high resolution and accuracy. Possible sources of systematic errors and instabilities in these instruments which would be hurdles to the most accurate monitoring of such ocean signals are examined. Techniques for employing tide gauges to combat such inaccuracies are proposed and developed. The tide gauge at Newhaven in Sussex is used in conjunction with the nearby satellite laser ranger and high-resolution ocean models to estimate the absolute bias of the TOPEX, Poseidon, ERS 1 and ERS 2 altimeters. The theory which underlies the augmentation of altimeter measurements with tide gauge data is developed. In order to apply this, the tide gauges of the World Ocean Circulation Experiment are assessed and their suitability for altimeter calibration is determined. A reliable subset of these gauges is derived. A method of intra-altimeter calibration is developed using these tide gauges to remove the effect of variability over long time scales. In this way the long-term instability in the TOPEX range measurement is inferred and the drift arising from the on-board ultra stable oscillator is thus detected. An extension to this work develops a method for inter-altimeter calibration, allowing the systematic differences between unconnected altimeters to be measured. This is applied to the TOPEX and ERS 1 altimeters.

Fluctuation-induced traffic congestion in heterogeneous networks

In studies of complex heterogeneous networks, particularly of the Internet, significant attention was paid to analyzing network failures caused by hardware faults or overload, where the network reaction was modeled as rerouting of traffic away from failed or congested elements. Here we model another type of the network reaction to congestion - a sharp reduction of the input traffic rate through congested routes which occurs on much shorter time scales. We consider the onset of congestion in the Internet where local mismatch between demand and capacity results in traffic losses and show that it can be described as a phase transition characterized by strong non-Gaussian loss fluctuations at a mesoscopic time scale. The fluctuations, caused by noise in input traffic, are exacerbated by the heterogeneous nature of the network manifested in a scale-free load distribution. They result in the network strongly overreacting to the first signs of congestion by significantly reducing input traffic along the communication paths where congestion is utterly negligible. © Copyright EPLA, 2012.

A working memory bias for alcohol-related stimuli depends on drinking score

We tested 44 participants with respect to their working memory (WM) performance on alcohol-related versus neutral visual stimuli. Previously an alcohol attentional bias (AAB) had been reported using these stimuli, where the attention of frequent drinkers was automatically drawn toward alcohol-related items (e.g., beer bottle). The present study set out to provide evidence for an alcohol memory bias (AMB) that would persist over longer time-scales than the AAB. The WM task we used required memorizing 4 stimuli in their correct locations and a visual interference task was administered during a 4-sec delay interval. A subsequent probe required participants to indicate whether a stimulus was shown in the correct or incorrect location. For each participant we calculated a drinking score based on 3 items derived from the Alcohol Use Questionnaire, and we observed that higher scorers better remembered alcohol-related images compared with lower scorers, particularly when these were presented in their correct locations upon recall. This provides first evidence for an AMB. It is important to highlight that this effect persisted over a 4-sec delay period including a visual interference task that erased iconic memories and diverted attention away from the encoded items, thus the AMB cannot be reduced to the previously reported AAB. Our finding calls for further investigation of alcohol-related cognitive biases in WM, and we propose a preliminary model that may guide future research. © 2012 American Psychological Association.

Cross-correlation-aided transport in stochastically driven accretion flows

The origin of linear instability resulting in rotating sheared accretion flows has remained a controversial subject for a long time. While some explanations of such non-normal transient growth of disturbances in the Rayleigh stable limit were available for magnetized accretion flows, similar instabilities in the absence of magnetic perturbations remained unexplained. This dichotomy was resolved in two recent publications by Chattopadhyay and co-workers [Mukhopadhyay and Chattopadhyay, J. Phys. A 46, 035501 (2013)1751-811310.1088/1751-8113/46/3/035501; Nath, Phys. Rev. E 88, 013010 (2013)PLEEE81539-375510.1103/PhysRevE.88.013010] where it was shown that such instabilities, especially for nonmagnetized accretion flows, were introduced through interaction of the inherent stochastic noise in the system (even a "cold" accretion flow at 3000 K is too "hot" in the statistical parlance and is capable of inducing strong thermal modes) with the underlying Taylor-Couette flow profiles. Both studies, however, excluded the additional energy influx (or efflux) that could result from nonzero cross correlation of a noise perturbing the velocity flow, say, with the noise that is driving the vorticity flow (or equivalently the magnetic field and magnetic vorticity flow dynamics). Through the introduction of such a time symmetry violating effect, in this article we show that nonzero noise cross correlations essentially renormalize the strength of temporal correlations. Apart from an overall boost in the energy rate (both for spatial and temporal correlations, and hence in the ensemble averaged energy spectra), this results in mutual competition in growth rates of affected variables often resulting in suppression of oscillating Alfven waves at small times while leading to faster saturations at relatively longer time scales. The effects are seen to be more pronounced with magnetic field fluxes where the noise cross correlation magnifies the strength of the field concerned. Another remarkable feature noted specifically for the autocorrelation functions is the removal of energy degeneracy in the temporal profiles of fast growing non-normal modes leading to faster saturation with minimum oscillations. These results, including those presented in the previous two publications, now convincingly explain subcritical transition to turbulence in the linear limit for all possible situations that could now serve as the benchmark for nonlinear stability studies in Keplerian accretion disks.

Model of the femtosecond laser inscription by a single pulse

A comprehensive model of processes involved in femtosecond laser inscription and the subsequent structural material modification is developed. Different time scales of the pulse-plasma dynamics and thermo-mechanical relaxation allow for separate numerical treatments of these processes, while linking them by an energy transfer equation. The model is illustrated and analysed on examples of inscription in fused silica and the results are used to explain previous experimental observations. © 2007 Springer Science+Business Media, LLC.

Unifractality and multifractality in the Italian stock market

Tests for random walk behaviour in the Italian stock market are presented, based on an investigation of the fractal properties of the log return series for the Mibtel index. The random walk hypothesis is evaluated against alternatives accommodating either unifractality or multifractality. Critical values for the test statistics are generated using Monte Carlo simulations of random Gaussian innovations. Evidence is reported of multifractality, and the departure from random walk behaviour is statistically significant on standard criteria. The observed pattern is attributed primarily to fat tails in the return probability distribution, associated with volatility clustering in returns measured over various time scales. © 2009 Elsevier Inc. All rights reserved.

Fluctuation-driven traffic congestion in a scale-free model of the Internet

In studies of complex heterogeneous networks, particularly of the Internet, significant attention was paid to analysing network failures caused by hardware faults or overload. There network reaction was modelled as rerouting of traffic away from failed or congested elements. Here we model network reaction to congestion on much shorter time scales when the input traffic rate through congested routes is reduced. As an example we consider the Internet where local mismatch between demand and capacity results in traffic losses. We describe the onset of congestion as a phase transition characterised by strong, albeit relatively short-lived, fluctuations of losses caused by noise in input traffic and exacerbated by the heterogeneous nature of the network manifested in a power-law load distribution. The fluctuations may result in the network strongly overreacting to the first signs of congestion by significantly reducing input traffic along the communication paths where congestion is utterly negligible. © 2013 IEEE.

Ginzburg-Landau turbulence in quasi-CW Raman fiber lasers

Fiber lasers operating via Raman gain or based on rare-earth-doped active fibers are widely used as sources of CW radiation. However, these lasers are only quasi-CW: their intensity fluctuates strongly on short time scales. Here the framework of the complex Ginzburg-Landau equations, which are well known as an efficient model of mode-locked fiber lasers, is applied for the description of quasi-CW fiber lasers. The vector Ginzburg-Landau model of a Raman fiber laser describes the experimentally observed turbulent-like intensity dynamics, as well as polarization rogue waves. Our results open debates about the common underlying physics of operation of very different laser types - quasi-CW lasers and passively mode-locked lasers. Fiber lasers operating via Raman gain or based on rare-earth-doped active fibers are widely used as sources of CW radiation. However, these lasers are only quasi-CW: their intensity fluctuates strongly on short time scales. Here the framework of the complex Ginzburg-Landau equations, which are well known as an efficient model of mode-locked fiber lasers, is applied for the description of quasi-CW fiber lasers. The vector Ginzburg-Landau model of a Raman fiber laser describes the experimentally observed turbulent-like intensity dynamics, as well as polarization rogue waves. Our results open debates about the common underlying physics of operation of very different laser types - quasi-CW lasers and passively mode-locked lasers.

Numerical modelling of spectral, temporal and statistical properties of Raman fiber lasers

Efficient numerical modelling of the power, spectral and statistical properties of partially coherent quasi-CW Raman fiber laser radiation is presented. XPM between pump wave and generated Stokes wave is not important in the generation spectrum broadening and XPM term can be omitted in propagation equation what sufficiently speeds-up simulations. The time dynamics of Raman fiber laser (RFL) is stochastic exhibiting events several times more intense that the mean value on the ps timescale. However, the RFL has different statistical properties on different time scales. The probability density function of spectral power density is exponential for the generation modes located either in the spectrum centre or spectral wings while the phases are distributed uniformly. The pump wave preserves the initial Gaussian statistics during propagation in the laser cavity. Intense pulses in the pump wave are evolved under the SPM influence and are not disturbed by the dispersion. Contrarily, in the generated wave the dispersion plays a significant role that results in stochastic behavior. © 2012 Elsevier B.V. All rights reserved.

Communication networks beyond the capacity crunch

This issue of Philosophical Transactions of the Royal Society, Part A represents a summary of the recent discussion meeting 'Communication networks beyond the capacity crunch'. The purpose of the meeting was to establish the nature of the capacity crunch, estimate the time scales associated with it and to begin to find solutions to enable continued growth in a post-crunch era. The meeting confirmed that, in addition to a capacity shortage within a single optical fibre, many other 'crunches' are foreseen in the field of communications, both societal and technical. Technical crunches identified included the nonlinear Shannon limit, wireless spectrum, distribution of 5G signals (front haul and back haul), while societal influences included net neutrality, creative content generation and distribution and latency, and finally energy and cost. The meeting concluded with the observation that these many crunches are genuine and may influence our future use of technology, but encouragingly noted that research and business practice are already moving to alleviate many of the negative consequences.