Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations: Barrier crossing in an asymmetrical double-well

Quantum-mechanical reaction rate constants were calculated from centroid molecular dynamics (CMD) simulations, for the case of barrier crossing in an asymmetrical double-well potential bilinearly coupled to a harmonic bath. The calculation is based on a recently proposed formulation of the reaction rate constant in terms of the position—flux correlation function, which can be approximated via CMD in a well-defined manner. The predictions of CMD and various simplified versions of it are compared to exact results, which were obtained via the quasi-adiabatic propagator path integral (QUAPI) method, and/or path integral quantum transition state theory (PI-QTST). The predictions based on CMD are found to be in good agreement with both.     

Cortical cholinergic impairment and behavioral deficits produced by kainic acid lesions of rat magnocellular basal forebrain.

The rat magnocellular basal forebrain (MNBF) is homologous to the human nucleus basalis of Meynert, a structure implicated in the cholinergic hypothesis of cognitive impairment in Alzheimer's disease (AD). In the present study, 18 male Sprague-Dawley rats with kainic acid lesions in the MNBF were compared with 6 unoperated controls, 10 sham-operated controls, and 6 controls injected with kainic acid in the cortical area directly above the MNBF. MNBF lesions depleted choline acetyltransferase in cortex but not in striatum or hippocampus. Cortical dopamine levels were unchanged; serotonin levels were unchanged in hippocampus and parietal cortex but decreased in frontal cortex. Compared with controls, MNBF-lesioned Ss were impaired in 24-hr retention, but not acquisition, of a passive avoidance task with escapable footshock. The groups did not differ in mean number of daily avoidances on a barpress active avoidance task, although learning was slower in MNBF-lesioned Ss. In a serial spatial discrimination reversal test, MNBF-lesioned Ss performed significantly worse than controls. This model may be useful for studying the role of the cholinergic system in memory and possibly for developing treatment strategies to alleviate the cognitive dysfunction of AD. (63 ref) (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Reducing Query Latencies in Web Search Using Fine-Grained Parallelism

Semantic Web search is a new application of recent advances in information retrieval (IR), natural language processing, artificial intelligence, and other fields. The Powerset group in Microsoft develops a semantic search engine that aims to answer queries not only by matching keywords, but by actually matching meaning in queries to meaning in Web documents. Compared to typical keyword search, semantic search can pose additional engineering challenges for the back-end and infrastructure designs. Of these, the main challenge addressed in this paper is how to lower query latencies to acceptable, interactive levels. Index-based semantic search requires more data processing, such as numerous synonyms, hypernyms, multiple linguistic readings, and other semantic information, both on queries and in the index. In addition, some of the algorithms can be super-linear, such as matching co-references across a document. Consequently, many semantic queries can run significantly slower than the same keyword query. Users, however, have grown to expect Web search engines to provide near-instantaneous results, and a slow search engine could be deemed unusable even if it provides highly relevant results. It is therefore imperative for any search engine to meet its users’ interactivity expectations, or risk losing them. Our approach to tackle this challenge is to exploit data parallelism in slow search queries to reduce their latency in multi-core systems. Although all search engines are designed to exploit parallelism, at the single-node level this usually translates to throughput-oriented task parallelism. This paper focuses on the engineering of two latency-oriented approaches (coarse- and fine-grained) and compares them to the task-parallel approach. We use Powerset’s deployed search engine to evaluate the various factors that affect parallel performance: workload, overhead, load balancing, and resource contention. We also discuss heuristics to selectively control the degree of parallelism and consequent overhead on a query-by-query level. Our experimental results show that using fine-grained parallelism with these dynamic heuristics can significantly reduce query latencies compared to fixed, coarse-granularity parallelization schemes. Although these results were obtained on, and optimized for, Powerset’s semantic search, they can be readily generalized to a wide class of inverted-index search engines.     

3D Printing Thermally Stable High-Performance Polymers Based on a Dual Curing Mechanism

High-performance polymers are an important class of materials that are used in challenging conditions, such as in aerospace applications. Until now, 3D printing based on stereolithography processes can not be performed due to a lack of suitable materials. There is report on new materials and printing compositions that enable 3D printing of objects having extremely high thermal resistance, with Tg of 283 °C and excellent mechanical properties. The printing is performed by a low-cost Digital Light Processing printer, and the formulation is based on a dual-cure mechanism, photo, and thermal process. The main components are a molecule that has both epoxy and acrylate groups, alkylated melamine that enables a high degree of crosslinking, and a soluble precursor of silica. The resulting objects are made of hybrid materials, in which the silicon is present in the polymeric backbone and partly as silica enforcement particles.     

Semi-linear Stochastic Difference Equations

We consider in this paper a class of vector valued processes that have the form Y _n + 1 = A _n ( Y _n ) + B _n . B _n is assumed to be stationary ergodic and A _n is assumed to have a divisibility property. This class includes linear stochastic difference equations as well as multi-type branching processes (with a discrete or with a continuous state space). We derive explicit expressions for the probability distribution as well as for the two first moments of state vectors at the stationary regime. We then apply this approach to derive two formalisms to describe the infinite server queue. The first is based on a branching process approach adapted to phase type service time distributions. The second is based on a linear stochastic difference equation and is adapted to independent and generally distributed service times with bounded support. In both cases we allow for generally distributed arrival process (not necessarily i.i.d. nor Markovian).

Fat-tree routing and node ordering providing contention free traffic for MPI global collectives

As the size of High Performance Computing clusters grows, so does the probability of interconnect hot spots that degrade the latency and effective bandwidth the network provides. This paper presents a solution to this scalability problem for real life constant bisectional-bandwidth fat-tree topologies. It is shown that maximal bandwidth and cut-through latency can be achieved for MPI global collective traffic. To form such a congestion-free configuration, MPI programs should utilize collective communication, MPI-node-order should be topology aware, and the packet routing should match the MPI communication patterns. First, we show that MPI collectives can be classified into unidirectional and bidirectional shifts. Using this property, we propose a scheme for congestion-free routing of the global collectives in fully and partially populated fat trees running a single job. The no-contention result is then obtained for multiple jobs running on the same fat-tree by applying some job size and placement restrictions. Simulation results of the proposed routing, MPI-node-order and communication patterns show no contention which provides a 40% throughput improvement over previously published results for all-to-all collectives.     

Experimental Study of Classical and Quantum Internal Friction in Solid 4He

We measured the dissipation resulting from internal friction in hcp solid ⁴He at temperatures between 0.8 K and 2.5 K. Solid ⁴He is contained inside an annular metal cell forming a part of a torsional oscillator. An oscillatory motion of the cell walls applies shear stress on the solid ⁴He. The resulting shear strain within the solid ⁴He generates dissipation because of the internal friction. The experimental sensitivity was high enough to detect dissipation caused by internal friction associated with elementary excitations of the solid. At temperatures below 1.6 K, internal friction is associated with diffusion of single point defects responsible for the climb of dislocations. At higher temperatures, the main mechanism of internal friction appears to be associated with phonon exchange between parts of the solid moving relative to each other under the applied shear stress. This particular dissipative mechanism was called “quantum phonon friction” [Popov in Phys. Rev. Lett. 83:1632–1635, 1999]. The physical mechanism associated with this type of friction involves an irreversible transfer of momentum from the phonons to the lattice via an Umklapp process. Our data are in a very good agreement with this model.

     

Feature‐Preserving Surface Completion Using Four Points

We present a user‐guided, semi‐automatic approach to completing large holes in a mesh. The reconstruction of the missing features in such holes is usually ambiguous. Thus, unsupervised methods may produce unsatisfactory results. To overcome this problem, we let the user indicate constraints by providing merely four points per important feature curve on the mesh. Our algorithm regards this input as an indication of an important broken feature curve. Our completion is formulated as a global energy minimization problem, with user‐defined spatial‐coherence constraints, allows for completion that adheres to the existing features. We demonstrate the method on example problems that are not handled satisfactorily by fully automatic methods.     

Workload, control, and social support effects on serum lipids: A longitudinal study among apparently healthy employed adults.

The authors investigated the direct and interactive effects of the job demand– control–support (JDC-S) model’s components on subsequent changes in high-density lipoprotein cholesterol, low-density lipoprotein cholesterol, and triglycerides (TRI) separately for male and female employees. In contrast to all 14 past studies on these relationships, the authors used a longitudinal design. Study participants (N = 1,137, 66% men) were all apparently healthy employees who underwent a routine health check at 2 points in time (Time 1 and Time 2) about 22 months apart. In these analyses, the authors controlled for the Time 1 level of each criterion and for other confounders. Most of the direct and moderating effects found did not support the predictions of the JDC-S model; this finding is in agreement with the majority of past cross-sectional studies. The authors did not find any evidence supporting the existence of a reverse causation for either of the components of the JDC-S model. The authors suggest that serum lipids may not be a physiological mechanism mediating the effects of the JDC-S model on atherosclerotic diseases. (PsycINFO Database Record (c) 2010 APA, all rights reserved)