Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis

Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms. Furthermore, by neglecting certain types of molecular interactions such as charge penetration and charge transfer, most classical force fields must rely on, but do not always demonstrate, how cancellation of errors occurs among the remaining molecular interactions accounted for such as exchange repulsion, electrostatics, and polarization. In this work we present the first generation of the (many-body) MB-UCB force field that explicitly accounts for the decomposed molecular interactions commensurate with a variational energy decomposition analysis, including charge transfer, with force field design choices that reduce the computational expense of the MB-UCB potential while remaining accurate. We optimize parameters using only single water molecule and water cluster data up through pentamers, with no fitting to condensed phase data, and we demonstrate that high accuracy is maintained when the force field is subsequently validated against conformational energies of larger water cluster data sets, radial distribution functions of the liquid phase, and the temperature dependence of thermodynamic and transport water properties. We conclude that MB-UCB is comparable in performance to MB-Pol, but is less expensive and more transferable by eliminating the need to represent short-ranged interactions through large parameter fits to high order polynomials

Rheological instability in a simple shear thickening model

We study the strain response to steady imposed stress in a spatially homogeneous, scalar model for shear thickening, in which the local rate of yielding \Gamma(l) of mesoscopic `elastic elements' is not monotonic in the local strain l. Despite this, the macroscopic, steady-state flow curve (stress vs. strain rate) is monotonic. However, for a broad class of \Gamma(l), the response to steady stress is not in fact steady flow, but spontaneous oscillation. We discuss this finding in relation to other theoretical and experimental flow instabilities. Within the parameter ranges we studied, the model does not exhibit rheo-chaos.Comment: 8 pages, 3 figs. Minor corrections made. To appear in Euro. Phys. Let

The Anisotropic Bak-Sneppen model

The Bak-Sneppen model is shown to fall into a different universality class with the introduction of a preferred direction, mirroring the situation in spin systems. This is first demonstrated by numerical simulations and subsequently confirmed by analysis of the multitrait version of the model, which admits exact solutions in the extremes of zero and maximal anisotropy. For intermediate anisotropies, we show that the spatiotemporal evolution of the avalanche has a power law `tail' which passes through the system for any non-zero anisotropy but remains fixed for the isotropic case, thus explaining the crossover in behaviour. Finally, we identify the maximally anisotropic model which is more tractable and yet more generally applicable than the isotropic system

Brain Localisation of Memory Chunks in Chessplayers

Chess experts store domain-specific representations in their long-term memory; due to the activation of such representations, they perform with high accuracy in tasks that require the maintenance of previously seen information. Chunk-based theories of expertise (chunking theory: Chase & Simon, 1973; template theory: Gobet & Simon, 1996) state that expertise is acquired mainly by the acquisition and storage in long-term memory of familiar chunks that allow quick recognition. We tested some predictions of these theories by using fMRI while chessplayers performed a recognition memory task. These theories predict that chessplayers access long-term memory chunks of domain-specific information, which are presumably stored in the temporal lobes. We also predicted that the recognition memory tasks would activate working memory areas in the frontal and parietal lobes. These predictions were supported by the data

Universal persistence exponents in an extremally driven system

The local persistence R(t), defined as the proportion of the system still in its initial state at time t, is measured for the Bak--Sneppen model. For 1 and 2 dimensions, it is found that the decay of R(t) depends on one of two classes of initial configuration. For a subcritical initial state, R(t)\sim t^{-\theta}, where the persistence exponent \theta can be expressed in terms of a known universal exponent. Hence \theta is universal. Conversely, starting from a supercritical state, R(t) decays by the anomalous form 1-R(t)\sim t^{\tau_{\rm ALL}} until a finite time t_{0}, where \tau_{\rm ALL} is also a known exponent. Finally, for the high dimensional model R(t) decays exponentially with a non--universal decay constant.Comment: 4 pages, 6 figures. To appear in Phys. Rev.

Evaluation of Mobility Modes on Lunar Exploration Traverses - Marius Hills, Copernicus Peaks, and Hadley Apennines Missions

Energy and time costs of lunar walking or riding traverses, and scientific tasks on J-type missions, and capabilities of A7L suits and life support system

Volume-controlled buckling of thin elastic shells: Application to crusts formed on evaporating partially-wetted droplets

Motivated by the buckling of glassy crusts formed on evaporating droplets of polymer and colloid solutions, we numerically model the deformation and buckling of spherical elastic caps controlled by varying the volume between the shell and the substrate. This volume constraint mimics the incompressibility of the unevaporated solvent. Discontinuous buckling is found to occur for sufficiently thin and/or large contact angle shells, and robustly takes the form of a single circular region near the boundary that `snaps' to an inverted shape, in contrast to externally pressurised shells. Scaling theory for shallow shells is shown to well approximate the critical buckling volume, the subsequent enlargement of the inverted region and the contact line force.Comment: 7 pages in J. Phys. Cond. Mat. spec; 4 figs (2 low-quality to reach LANL's over-restrictive size limits; ask for high-detailed versions if required

Global surface slopes and roughness of the Moon from the Lunar Orbiter Laser Altimeter

The acquisition of new global elevation data from the Lunar Orbiter Laser Altimeter, carried on the Lunar Reconnaissance Orbiter, permits quantification of the surface roughness properties of the Moon at unprecedented scales and resolution. We map lunar surface roughness using a range of parameters: median absolute slope, both directional (along-track) and bidirectional (in two dimensions); median differential slope; and Hurst exponent, over baselines ranging from ~17 m to ~2.7 km. We find that the lunar highlands and the mare plains show vastly different roughness properties, with subtler variations within mare and highlands. Most of the surface exhibits fractal-like behavior, with a single or two different Hurst exponents over the given baseline range; when a transition exists, it typically occurs near the 1 km baseline, indicating a significant characteristic spatial scale for competing surface processes. The Hurst exponent is high within the lunar highlands, with a median value of 0.95, and lower in the maria (with a median value of 0.76). The median differential slope is a powerful tool for discriminating between roughness units and is useful in characterizing, among other things, the ejecta surrounding large basins, particularly Orientale, as well as the ray systems surrounding young, Copernican-age craters. In addition, it allows a quantitative exploration on mare surfaces of the evolution of surface roughness with age

Electron-vibration interaction in transport through atomic gold wires

We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants, and the inelastic transport are all calculated using a tight-binding parametrization and the non-equilibrium Green function formalism. The electron-vibration coupling gives rise to small drops in the conductance at voltages corresponding to energies of some of the vibrational modes. We study systematically how the position and height of these steps vary as a linear wire is stretched and more atoms are added to it, and find a good agreement with the experiments. We also consider two different types of geometries, which are found to yield qualitatively similar results. In contrast to previous calculations, we find that typically there are several close-lying drops due to different longitudinal modes. In the experiments, only a single drop is usually visible, but its width is too large to be accounted for by temperature. Therefore, to explain the experimental results, we find it necessary to introduce a finite broadening to the vibrational modes, which makes the separate drops merge into a single, wide one. In addition, we predict how the signatures of vibrational modes in the conductance curves differ between linear and zigzag-type wires.Comment: 19 pages, 12 figure

Low medically certified sickness absence among employees with poor health status predicts future health improvement: the Whitehall II study

Background: High sickness absence is associated with poor health status, but it is not known whether low levels of sickness absence among people with poor health predict future health improvement. Objective: To examine the association between medically certified sickness absence and subsequent change in health among initially unhealthy employees.Methods: 5210 employees (3762 men, 1448 women) whose self-rated health status remained stable (either good or poor) between data phases 1 and 2 were divided into three groups according to their rate of medically certified absences during this period (0 vs >0-5 vs >5 absence spells longer than 7 days per 10 person-years). Subsequent change in health status was determined by self-rated health at follow-up (phase 3).Results: After adjustment for age and sex, there was a strong contemporaneous association between lower sickness absence and better health status. Among participants reporting poor health, low absence was associated with subsequent improvement in health status (odds ratio 2.66, 95% CI 1.78 to 4.02 for no absence vs >5 certified spells per 10 years). This association was only partially explained by known existing morbidity, socioeconomic position and risk factors.Conclusions: Low levels of medically certified sickness absence seem to be associated with positive change in health status among employees in poor health. Further research is needed to examine whether lower sickness absence also marks a more favourable prognosis for specific diseases