On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD

In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current. However, it is not commonly used as Green-Kubo relationship. Its wide use is hindered by the lack of a proper definition for integrated heat current (energy moment) under periodic boundary conditions. In this paper, we developed an appropriate definition for integrated heat current to calculate thermal conductivity of solids under periodic conditions. We applied this method to solid argon and silicon based systems; compared and contrasted with the Green-Kubo approach.Comment: We updated this manuscript from second version by changing the title and abstract. This paper is submitted to J. Chem. Phy

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 degrees Kelvin) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids

Combining Ability in Forage Sorghum Hybrids

Two cross-classified hybrid forage sorghum [Sorghum bicolor (L.) Moench] experiments were conducted at Mead, NE: Experiment 1 (3 females x 8 males), in 1973-75, and Experiment 2 (13 females x 2 males), in 1974-75. Data were collected on plant height, days to bloom, forage yield, percent dry matter (DM), percent protein, and in vitro dry matter disappearance (IVDMD) in both experiments and percent Brix in Experiment 1. Differences among hybrids averaged over females or over males were significant for each trait in one parental group or the other in each test except IVDMD in Test 1 and DM in Test 2. All traits were signficant for hybrid entries in both tests. Interactions of traits with years were often significant and, with the few degrees of freedom in F-tests, contributed to the nonsignificance of yield among females in Test 1 and males in Test 2. Genetic ratios indicated that general combining ability often was relatively high for days to bloom, height, DM, and forage yield; and was of some importance for IVDMD and Brix. Specific combining ability was most important for protein. Correlations among traits indicated that high forage yield often was positively correlated with tall height and late maturity; was negatively correlated with DM, protein, and IVDMD; and was not associated with Brix

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids

The geodesic approximation for lump dynamics and coercivity of the Hessian for harmonic maps

The most fruitful approach to studying low energy soliton dynamics in field theories of Bogomol'nyi type is the geodesic approximation of Manton. In the case of vortices and monopoles, Stuart has obtained rigorous estimates of the errors in this approximation, and hence proved that it is valid in the low speed regime. His method employs energy estimates which rely on a key coercivity property of the Hessian of the energy functional of the theory under consideration. In this paper we prove an analogous coercivity property for the Hessian of the energy functional of a general sigma model with compact K\"ahler domain and target. We go on to prove a continuity property for our result, and show that, for the CP^1 model on S^2, the Hessian fails to be globally coercive in the degree 1 sector. We present numerical evidence which suggests that the Hessian is globally coercive in a certain equivariance class of the degree n sector for n>1. We also prove that, within the geodesic approximation, a single CP^1 lump moving on S^2 does not generically travel on a great circle.Comment: 29 pages, 1 figure; typos corrected, references added, expanded discussion of the main function spac

Gamma radiation survey of the LDEF spacecraft

The retrieval of the Long Duration Exposure Facility spacecraft in January 1990 after nearly six years in orbit offered a unique opportunity to study the long term buildup of induced radioactivity in the variety of materials on board. We conducted the first complete gamma-ray survey of a large spacecraft on LDEF shortly after its return to earth. A surprising observation was the Be-7 activity which was seen primarily on the leading edge of the satellite, implying that it was picked up by LDEF in orbit. This is the first known evidence for accretion of a radioactive isotope onto an orbiting spacecraft. Other isotopes observed during the survey, the strongest being Na-22, are all attributed to activation of spacecraft components. Be-7 is a spallation product of cosmic rays on nitrogen and oxygen in the upper atmosphere. However, the observed density is much greater than expected due to cosmic-ray production in situ. This implies transport of Be-7 from much lower altitudes up to the LDEF orbit

Kinetic analysis of microcalorimetric data derived from microbial growth: Basic theoretical, practical and industrial considerations

We report here a mathematical framework for the quantitative interpretation of exponential bacterial growth measured with isothermal microcalorimetry. The method allows determination of many parameters that define the exponential growth phase. To automate the analysis, we also wrote a coding program, so that the approach could be embedded in a commercial setting. As an exemplar, we apply the method to a commercial probiotic product. The outcome was that we could identify characteristic parameters of growth (including rate constant and doubling time), and hence authenticate product quality, within 15 h. This compares favourably with the current 7–10 days required for conventional microbiological assessment (to allow release of product for bottling and marketing) via plating methods. The method would lend itself to growth analysis of single and mixed bacterial cultures

Curvature invariants in type N spacetimes

Scalar curvature invariants are studied in type N solutions of vacuum Einstein's equations with in general non-vanishing cosmological constant Lambda. Zero-order invariants which include only the metric and Weyl (Riemann) tensor either vanish, or are constants depending on Lambda. Even all higher-order invariants containing covariant derivatives of the Weyl (Riemann) tensor are shown to be trivial if a type N spacetime admits a non-expanding and non-twisting null geodesic congruence. However, in the case of expanding type N spacetimes we discover a non-vanishing scalar invariant which is quartic in the second derivatives of the Riemann tensor. We use this invariant to demonstrate that both linearized and the third order type N twisting solutions recently discussed in literature contain singularities at large distances and thus cannot describe radiation fields outside bounded sources.Comment: 17 pages, to appear in Class. Quantum Gra

The Importance of Audit Firm Characteristics and the Drivers of Auditor Change in UK Listed Companies

This paper explores the importance of audit firm characteristics and the factors motivating auditor change based on questionnaire responses from 210 listed UK companies (a response rate of 70%). Twenty-nine potentially desirable auditor characteristics are identified from the extant literature and their importance elicited. Exploratory factor analysis reduces these variables to eight uncorrelated underlying dimensions: reputation/quality; acceptability to third parties; value for money; ability to provide non-audit services; small audit firm; specialist industry knowledge; non-Big Six large audit firm; and geographical proximity. Insights into the nature of 'the Big Six factor' emerge. Two thirds of companies had recently considered changing auditors; the main reasons cited being audit fee level, dissatisfaction with audit quality and changes in top management. Of those companies that considered change, 73% did not actually do so, the main reasons cited being fee reduction by the incumbent and avoidance of disruption. Thus audit fee levels are both a key precipitator of change and a key factor in retaining the status quo

Breathers in the weakly coupled topological discrete sine-Gordon system

Existence of breather (spatially localized, time periodic, oscillatory) solutions of the topological discrete sine-Gordon (TDSG) system, in the regime of weak coupling, is proved. The novelty of this result is that, unlike the systems previously considered in studies of discrete breathers, the TDSG system does not decouple into independent oscillator units in the weak coupling limit. The results of a systematic numerical study of these breathers are presented, including breather initial profiles and a portrait of their domain of existence in the frequency-coupling parameter space. It is found that the breathers are uniformly qualitatively different from those found in conventional spatially discrete systems.Comment: 19 pages, 4 figures. Section 4 (numerical analysis) completely rewritte