The Materials Genome Initiative,the interplay of experiment,theory and computation

Advances in theoretical, computational and experimental materials science and engineering offer not only the promise to accelerate the pace at which new materials are discovered, but also to reduce the time required to bring new products to market. The so-called Materials Genome Initiative seeks to capitalize on that promise by identifying innovative research paradigms that integrate theory, computation, synthesis, and characterization in manners that, until recently, were not possible. A workshop was held at the National Science Foundation in December of 2013 to identify some of the central challenges and opportunities facing materials research within the context of that initiative. This article summarizes the findings of the workshop, and presents a series of concrete recommendations with the potential to facilitate its implementation. It also provides an overview of timely fundamental, technical and logistical challenges, organized according to distinct classes of materials, whose solution could have significant practical and societal benefits.     

Ergonomics,axiomatic design and complexity theory

Ergonomic systems must be designed to be robust and efficient in satisfying their functional requirements (FRs) and constraints. This paper deals with the application of axiomatic design theory and complexity theory to ergonomics. Axiomatic design theory prescribes criteria for the best design and the complexity theory provides means of minimizing the complexity of a system. Axiomatic design divides the design world into four domains and the design activity consists of mapping between the domains. Two axioms?–?the Independence Axiom and the Information Axiom?–?must be satisfied during the mapping process. The highest-level FRs and design parameters are decomposed until the details of the design are completely developed. Uncoupled designs and decoupled designs satisfy the Independence Axiom. The complexity theory shows that there are four different types of complexity: time-independent real and imaginary complexity, and time-dependent combinatorial and periodic complexity. To reduce complexity, the real complexity and imaginary complexity must be eliminated and the time-dependent combinatorial complexity should be transformed into a periodic complexity. Uncoupled designs are the best from the ergonomic point of view, since they do not have imaginary complexity and thus eliminate unnecessary work. Decoupled designs can create imaginary complexity and are thus less desirable than uncoupled designs. Functional periodicity can transform a system with combinatorial complexity to a periodic complexity to reduce complexity and provide a long-term stability to an ergonomic system.     

Rudiments of complexity theory for scientists and engineers

Complexity theory is an important and growing area in computer science that has caught the imagination of many researchers in mathematics, physics and biology. In order to reach out to a large section of scientists and engineers, the paper introduces elementary concepts in complexity theory in a informal manner, motivating the reader with many examples. Part of the work was done while the author was with the Centre for Artificial Intelligence and Robotics, Bangalore     

Design of a compliant-cylinder-type fiber-optic accelerometer: theory and experiment

Experimental and theoretical research was carried out in order to establish the dependence of the performance of a compliant-cylinder-based fiber-optic accelerometer on the geometry and elastic properties of the transducer cylinders. The sensitivity and the natural frequency of the sensor were measured as a function of the ratio ε = (inner cylinder diameter)/(outer cylinder diameter). Two transducer materials with different elastic properties, a silicone rubber (Ecosil) and a polyetheretherketone polymer (PEEK 450G), were examined. It was found that with decreasing ε the sensitivity increases in the case of Ecosil and decreases in the case of PEEK. In both cases the natural frequency increases with decreasing ε. A simple analytical model was developed in order to explain this behavior qualitatively. The model takes into account the contributions to the effective stiffness from both the cylinder material and the fiber wrapped around the cylinder. The model is useful for the design of such types of accelerometer.     

A proposal for a new moving-coil experiment

A new type of moving-coil watt balance is under construction at the Swiss Federal Office of Metrology (OFMET). The aim of the experiment is the monitoring of the kilogram by means of the electrical quantum standards with a relative uncertainty of ⩽10^-8. The paper presents the main features of the proposed instrument     

Photothermal lensing detection: theory and experiment

Photothermal lensing signal shapes are experimentally investigated and compared with those predicted theoretically in our earlier paper. The investigation included flowing and stationary media and pulsed and cw excitations. Good qualitative agreement between theory and experiment is found. Since the lensing signal is almost always accompanied by a deflection signal, the influence of the deflection signal on the detection of lensing signal is investigated. For a perfectly aligned detection geometry the influence of the deflection signal on the lensing signal is negligible, but in the presence of misalignments a significant amount of deflection signal could be superimposed on the lensing signal. The effect of lensing on the deflection signal is also been considered. The effect of the finite size of the probe beam on the lensing signals is also investigated.     

X-ray phase vortices: theory and experiment

We review the current work on x-ray phase vortices. We explain the role of an x-ray vortex in phase recovery and speculate on its possible applications in other fields of x-ray optical research. We present our theoretical understanding of the structure of phase vortices and test these predictions against experiment. We present experimental observations of phase vortices with charge greater than 3 and observe that their propagation appears to be consistent with our theoretical models.     

Isotropic single-objective microscopy: theory and experiment

Isotropic single-objective (ISO) microscopy is a recently proposed imaging technique that can theoretically exhibit the same axial and transverse resolutions as 4Pi microscopy while using a classical single-objective confocal microscope. This achievement is obtained by placing the sample on a mirror and shaping the illumination beam so that the interference of the incident and mirror-reflected fields yields a quasi-spherical spot. In this work, we model the image formation in the ISO fluorescence microscope and simulate its point spread function. Then, we describe the experimental implementation and discuss its practical difficulties.     

Erosive granular avalanches: a cross confrontation between theory and experiment

Results on two laboratory scale avalanches experiments taking place both in the air and under-water, are presented. In both cases a family of solitary erosion/deposition waves are observed. At higher inclination angles, we show the existence of a long wavelength transverse instability followed by a coarsening and the onset of a fingering pattern. While the experiments strongly differ by the spatial and time scales, the agreement between the stability diagram, the wavelengths selection and the avalanche morphology suggest a common erosion/deposition scenario. These experiments are studied theoretically in the framework of the “partial fluidization” model of dense granular flows. This model identifies a family of propagating solitary waves displaying a behavior similar to the experimental observation. A primary cause for the transverse instability is related to the dependence of avalanche velocity on the granular mass trapped by the flow.     

Mental workload when driving in a simulator: Effects of age and driving complexity

Driving errors for older drivers may result from a higher momentary mental workload resulting from complex driving situations, such as intersections. The present study examined if the mental workload of young and older active drivers vary with the difficulty of the driving context. We adopted the probe reaction time (RT) technique to measure the workload while driving in a simulator. The technique provided clear instructions about the primary (driving) and secondary (RT) tasks. To avoid structural interference, the secondary task consisted of responding as rapidly as possible with a vocal response (“top”) to an auditory stimulus. Participants drove through a continuous 26.4-km scenario including rural and urban sections and probes (stimuli) were given in a baseline static condition and in three different driving contexts embedded into the overall driving scenario. Specifically, stimuli were given randomly when (a) driving on straight roads at a constant speed, (b) approaching intersections for which the driver had to stop the car, and (c) when overtaking a slower vehicle. Unless a driving error was made, drivers did not need any emergency responses. Reaction time was defined as the temporal interval between the auditory stimulus and the onset of the corresponding verbal response detected from the analog signal of a piezo-electric microphone fixed on a headset (ms accuracy). Baseline RTs were similar for both groups. Both groups showed longer RTs when driving and RTs increased as the complexity of the driving contexts increased (driving straights, intersections, overtaking maneuvers). Compared to younger drivers, however, older drivers showed longer RTs for all driving contexts and the most complex driving context (overtaking maneuvers) yielded a disproportionate increase. In conclusion, driving leads to a greater mental workload for the older drivers than for the younger drivers and this effect was exacerbated by the more complex driving context (overtaking maneuvers).     

Hydrodynamic potential-modulated reflectance spectroscopy: theory and experiment

This article describes the development and application of a new electrochemical methodology based on potential-modulated UV-vis reflectance spectroscopy (PMRS). The device configuration is based upon a thin-layer flow-through channel cell incorporating a platinum working electrode. Reagent solutions are pumped through the cell under well-defined hydrodynamic conditions and electrolyzed at the platinum working electrode. Measurements are presented for linear sweep and fixed dc potentials with a superimposed small amplitude sinusoidal potential perturbation. A UV-vis source is employed to irradiate the electrode region, and the resulting reflected signal is analyzed using a phase sensitive detector. Experimental studies using tris(4-bromophenyl) amine (TBPA) in acetonitrile are presented which quantify the relationship between the absorption spectrum and reflected light intensity as a function of the transport rate, electrolysis reactions, and the modulation frequency of the incident irradiation. The experimental results are analyzed using numerical simulations based on a finite difference strategy. These permit the quantitative prediction of the concentration distribution of reagents within the cell. A fast Fourier transform (FFT) routine was used to analyze the frequency response of the numerically predicted reflectance signal. Excellent agreement was observed between the numerical predictions and experimental observations.     

Amine-gold linked single-molecule circuits: experiment and theory

A combination of theory and experiment is used to quantitatively understand the conductance of single-molecule benzenediamine-gold junctions. A newly developed analysis is applied to a measured junction conductance distribution, based on 59 000 individual conductance traces, which has a clear peak at 0.0064 G0 and a width of +/-47%. This analysis establishes that the distribution width originates predominantly from variations in conductance across different junctions rather than variations in conductance during junction elongation. Conductance calculations based on density functional theory (DFT) for 15 distinct junction geometries show a similar spread. We show explicitly that differences in local structure have a limited influence on conductance because the amine-Au bonding motif is well-defined and flexible, explaining the narrow distributions seen in the experiments. The minimal impact of junction structure on conductance permits an unambiguous comparison of calculated and measured conductance values and a direct assessment of the widely used DFT theoretical framework. The average calculated conductance (0.046 G0) is found to be seven times larger than experiment. This discrepancy is explained quantitatively in terms of electron correlation effects to the molecular level alignments in the junction.     

Low-reflection-loss attenuator optical coatings: theory and experiment

Following the optical admittance matching approach, we have derived explicit equations to evaluate the refractive index and thickness of the matching dielectric layer deposited on an attenuator layer to obtain zero or near-zero reflection loss at one or more than one wavelength. With these equations a new family of optical coatings that can not only attenuate the input optical radiation to a required level but can also show a very low reflection loss (less than 0.1%) within a specified band is successfully designed and developed. Typical coatings, produced by electron-beam evaporation, have an average reflection loss of less than 1% and transmittance of 0.42 and 0.64 ± 0.02 over visible and near-IR spectral regions, respectively.     

Turbulence-induced edge image waviness: theory and experiment

A theoretical model for the edge image waviness effect is developed for the ground-to-ground imaging scheme and validated by use of IR imagery data collected at the White Sands Missile Range. It is shown that angle-of-arrival (AA) angular anisoplanatism causes the phenomenon of edge image waviness and that the AA correlation scale, not the isoplanatic angle, characterizes the edge image waviness scale. The latter scale is determined by the angular size of the imager and a normalized atmospheric outer scale, and it does not depend on the strength of turbulence along the path. Spherical divergence of the light waves increases the edge waviness scale. A procedure for estimating the atmospheric and camera-noise components of the edge image motion is developed and implemented. A technique for mitigation of the edge image waviness that relies on averaging the effects of AA anisoplanatism on the image is presented and validated. The edge waviness variance is reduced by a factor of 2-3. The time history and temporal power spectrum of the edge image motion are obtained. These data confirm that the observed edge image motion is caused by turbulence.     

Scientometrics,theory of experiment and optimization of research

An approach to optimization of research based on the theory of experiment and scientometrics is proposed. Research is treated as an experiment aimed at attainment of optimal conditions. The following successive phases of optimization have been singled out: selection of optimisation parameters and factors, carrying out the experiment, and processing and interpreting the results obtained. Methods of multidimensional classification and screening are recommended for selection of optimization parameters and factors. Evolutionary operation representations are used at the optimization stage. Problems of optimization research should be tackled in centres of scientific information where data on advances made in various scientific fields are accumulated.     

Metallic inductive and capacitive grids: theory and experiment

We present theoretical modeling and experimental validation of both capacitive (dot) and inductive (hole) metallic crossed gratings in the mid-infrared (2-5 microm). The gratings are fabricated by use of interferometric lithography and modeled by use of rigorous coupled-wave analysis. Our experimental and numerical investigations of the transmittance spectra of these gratings suggest that, as in inductive grids, the behavior of capacitive grids is described by the coupling of the incident light into surface plasma waves.