Calculation and measurement of the magnetostriction of multilayered composites

A new theoretical model that predicts the magnetostriction of multilayered composites has been developed. The model takes into account the shear stress between the composite layers and consequently predicts a non-uniform strain along their thickness. The model has been experimentally validated by producing composites formed from three materials with different magnetostrains and mechanical properties, and controlled layer thicknesses in the order of micrometers. Deformations of several ppm, up to 7.5% of the saturation magnetostrain were measured between the edge and the centre of such composites. © 2006 Elsevier B.V. All rights reserved.

Dose-dependent effects of the dopamine D1 receptor agonists A77636 or SKF81297 on spatial working memory in aged monkeys

With advancing age, monkeys develop deficits in spatial working memory resembling those induced by lesions of the prefrontal cortex (PFC). Aged monkeys also exhibit marked loss of dopamine from the PFC, a transmitter known to be important for proper PFC cognitive function. Previous results suggest that D1 agonist treatment can improve spatial working memory abilities in aged monkeys. However, this research was limited by the use of drugs with either partial agonist actions or significant D2 receptor actions. In our study, the selective dopamine D1 receptor full agonists A77636 and SKF81297 were examined in aged monkeys for effects on the working memory functions of the PFC. Both compounds produced a significant, dose-related effect on delayed response performance without evidence of side effects: low doses improved performance although higher doses impaired or had no effect on performance. Both the improvement and impairment in performance were reversed by pretreatment with the D1 receptor antagonist, SCH23390. These findings are consistent with previous results demonstrating that there is a narrow range of D1 receptor stimulation for optimal PFC cognitive function, and suggest that very low doses of D1 receptor agonists may have cognitive-enhancing actions in the elderly.

A matrix-calculation-based algorithm for numerical change propagation analysis

Engineering changes (ECs) are raised throughout the lifecycle of engineering products. A single change to one component produces knock-on effects on others necessitating additional changes. This change propagation significantly affects the development time and cost and determines the product's success. Predicting and managing such ECs is, thus, essential to companies. Some prediction tools model change propagation by algorithms, whereof a subgroup is numerical. Current numerical change propagation algorithms either do not account for the exclusion of cyclic propagation paths or are based on exhaustive searching methods. This paper presents a new matrix-calculation-based algorithm which can be applied directly to a numerical product model to analyze change propagation and support change prediction. The algorithm applies matrix multiplications on mutations of a given design structure matrix accounting for the exclusion of self-dependences and cyclic propagation paths and delivers the same results as the exhaustive search-based Trail Counting algorithm. Despite its factorial time complexity, the algorithm proves advantageous because of its straightforward matrix-based calculations which avoid exhaustive searching. Thereby, the algorithm can be implemented in established numerical programs such as Microsoft Excel which promise a wider application of the tools within and across companies along with better familiarity, usability, practicality, security, and robustness. © 1988-2012 IEEE.

Calculation of point defects in rutile TiO 2 by the screened-exchange hybrid functional

The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO 2 were calculated by the screened-exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The oxygen vacancy gives rise to a gap state lying 0.7 eV below the conduction band edge, whose charge density is localized around the two of three Ti atoms next to the vacancy. The Ti interstitial (Ti int) generates four defect states in the gap, whose unpaired electrons lie on the interstitial and the adjacent Ti 3d orbitals. The formation energy for the neutral oxygen vacancy is 1.9 eV for the O-poor chemical potential. The neutral Ti interstitial has a lower formation energy than the O vacancy under O-poor conditions. This indicates that both the O vacancy and Ti int are relevant for oxygen deficiency in rutile TiO 2 but the O vacancy will dominate under O-rich conditions. This resolves questions about defect localization and defect predominance in the literature. © 2012 American Physical Society.

A critical analysis of loudness calculation methods

The physical meaning and methods of determining loudness were reviewed Loudness is a psychoacoustic metric which closely corresponds to the perceived intensity of a sound stimulus. It can be determined by graphical procedures, numerical methods, or by commercial software. These methods typically require the consideration of the 1/3 octave band spectrum of the sound of interest. The sounds considered in this paper are a 1 kHz tone and pink noise. The loudness of these sounds was calculated in eight ways using different combinations of input data and calculation methods. All the methods considered are based on Zwicker loudness. It was determined that, of the combinations considered, only the commercial software dBSonic and the loudness calculation procedure detailed in DIN 45631 using 1/3 octave band levels filtered using ANSI S1.11-1986 gave the correct values of loudness for a 1 kHz tone. Comparing the results between the sources also demonstrated the difference between sound pressure level and loudness. It was apparent that the calculation and filtering methods must be considered together, as a given calculation will produce different results for different 1/3 octave band input. In the literature reviewed, no reference provided a guide to the selection of the type of filtering that should be used in conjunction with the loudness computation method.

A critical analysis of loudness calculation methods

The physical meaning and calculation procedures for determining loudness was critically analyzed. Four noise sources were used in comparing the software packages dBFA dBSonic, which were used in the investigation to a public domain code. The purpose of the comparison was to evaluate the validity of the results obtained and to gain an idea of the shortcomings of the relevant standards. A comparison of the results for loudness was computed from various methods, used in the study. Two basic sources of input data such as a sound level meter (SLM) and a 01 dB data acquisition system (DAQ), were available for the comparison. The SLM directly gave 1/3 octave band levels, while the data from the DAQ was filtered to give the results. Five processing methods, including a Visual Basic (VB) program and a VB program adapted from dBFA, were used for the study. It was found that the calculation of loudness from 1/3 octave cannot be separated from the filtering process.

Minimum maneuver time calculation using convex optimization

The problem of calculating the minimum lap or maneuver time of a nonlinear vehicle, which is linearized at each time step, is formulated as a convex optimization problem. The formulation provides an alternative to previously used quasi-steady-state analysis or nonlinear optimization. Key steps are: the use of model predictive control; expressing the minimum time problem as one of maximizing distance traveled along the track centerline; and linearizing the track and vehicle trajectories by expressing them as small displacements from a fixed reference. A consequence of linearizing the vehicle dynamics is that nonoptimal steering control action can be generated, but attention to the constraints and the cost function minimizes the effect. Optimal control actions and vehicle responses for a 90 deg bend are presented and compared to the nonconvex nonlinear programming solution. Copyright © 2013 by ASME.

Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals.

The electronic structure of vanadium sesquioxide V2O3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment.