Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach

The spectroscopic quantification of mixture compositions usually requires pure compounds and mixtures of known composition for calibration. Since they are not always available, methods to fill such gaps have evolved, which are, however, not generally applicable. Therefore, calibration can be extremely challenging, especially when multiple instable species, e.g. intermediates, exist in a system. This study presents a new calibration approach that uses ab initio Molecular Dynamics (AIMD)-simulated spectra as to set up and calibrate models for the physics-based spectral analysis method Indirect Hard Modeling (IHM). To demonstrate our approach called AIMD-IHM, we analyze Raman spectra of ternary hydrogen-bonding mixtures of acetone, methanol, and ethanol. The derived AIMD-IHM pure-component models and calibration coefficients are in good agreement with conventionally generated experimental results. The method yields compositions with prediction errors of less than 5% without any experimental calibration input. Our approach can be extended, in principle, to IR and NMR spectroscopy and allows for the analysis of systems that were hitherto inaccessible to quantitative spectroscopic analysis.

MeasureIce: Accessible on-the-fly measurement of ice thickness in cryo-electron microscopy

Ice thickness is arguably one of the most important factors limiting the resolution of protein structures determined by cryo electron microscopy. The amorphous atomic structure of the ice that stabilizes and protects biological samples in cryo-EM grids also imprints some addition noise in the TEM images. Ice that is too thick jeopardizes the success of particle picking and reconstruction of the biomolecule in the worst case and, at best, deteriorates eventual map resolution. Minimizing the thickness of the ice layer and thus the magnitude of its noise contribution is thus imperative in cryo-EM grid preparation. In this paper we introduce MeasureIce, a simple, easy to use ice thickness measurement tool for screening and selecting acquisition areas of cryo-EM grids. We show that it is possible to simulate thickness-image intensity look-up tables using elementary scattering physics and thereby adapt the tool to any microscope without time consuming experimental calibration. We benchmark our approach using two alternative techniques: the "ice-channel" technique and tilt-series tomography. We also demonstrate the utility of ice thickness measurement for selecting holes in gold grids containing an Equine apoferritin sample, achieving a 1.88 Ångstrom resolution in subsequent refinement of the atomic map.

Experimental calibration of trapping methods for addressing bias in arthropod biodiversity monitoring

1.SummaryAll approaches to biodiversity monitoring have inherent biases in the taxa captured, yet, as environments, sampling goals, and conventions vary, it is not uncommon for sampling approaches to be customized to reflect the study objectives, optimizing findings to be locally relevant but at the cost of transferability. Here, we developed a calibration study to directly examine how researcher trap choice affects observations made in insect biodiversity sampling. Sampling efficiency of four types of traps: pitfalls, yellow ramp traps, a novel jar ramp trap, and yellow sticky cards, were compared with respect to an array of biodiversity metrics associated with the arthropods they captured. We found that trapping efficiency and functional groups of arthropods (flying versus ground-crawling) varied by trap type. Pitfalls and jar ramp traps performed similarly for all biodiversity metrics measured, suggesting that jar ramp traps provide a more comparable measurement of ground-crawling arthropod communities to pitfall sampling than the yellow ramp traps and should be considered when pitfall sampling cannot be used. This study illustrates the implications for biodiversity sampling of arthropods in environments with physical constraints on trapping, and the importance of directly comparing adapted methods to established sampling protocol. Future biodiversity monitoring schemes should conduct calibration experiments to provide important information on performance and potential limitations of sampling methodology.

Multistep Experimental Calibration of Mechanical Parameters for Modelling Multilayer Antishatter Safety Films in Structural Glass Protection

Glass material is largely used in buildings and facilities due to various motivations. Besides, glass still represents a vulnerable component for building occupants. Careful attention is required especially for glass elements that may be subjected to extreme design loads, such as impact, vibrations, etc. Among various approaches and techniques to prevent danger for people in case of glass breakage, multilayer antishatter safety films (ASFs) are commercially available for the retrofit of existing monolithic glass members. In the present research study, a multistep experimental program is presented to obtain the characterization of key input mechanical parameters that are required for the numerical analysis of glass elements protected by ASFs. Relevant characteristics are derived for the definition of an equivalent material and monolithic tape able to reproduce the ASF experimental outcomes. On the side of experiments, artificially aged specimens (healing process) are investigated. A major advantage is taken from small-scale peel and tensile tests on ASF samples, as well as Operational Modal Analysis (OMA) techniques for nondestructive vibration measurements on preliminary fractured specimens of ASF-bonded glass elements. Efficient Finite Element (FE) numerical models calibrated with the support of experimental data and Cohesive Zone Modelling (CZM) techniques are presented for discussion of comparative results, giving evidence of rather good estimates and possible extension of the multistep experimental procedure.

A simple and robust method for calculating temperatures of granitoid magmas

Calculating the temperatures of magmas from which granitoid rocks solidify is a key task of studying their petrogenesis, but few geothermometers are satisfactory. Zircon saturation thermometry has been the most widely used because it is conceptually simple and practically convenient, and because it is based on experimental calibrations with significant correlation of the calculated zircon saturation temperature (TZr) with zirconium (Zr) content in the granitic melt (i.e., TZr ∝ ZrMELT). However, application of this thermometry to natural rocks can be misleading, resulting in the calculated TZr having no geological significance. This thermometry requires Zr content and a compound bulk compositional parameter M of the melt as input variables. As the Zr and M information of the melt is not available, petrologists simply use bulk-rock Zr content (ZrBULK-ROCK) and M to calculate TZr. In the experimental calibration, TZr shows no correlation with M, thus the calculated TZr is only a function of ZrMELT. Because granitoid rocks represent cumulates or mixtures of melt with crystals before magma solidification and because significant amount Zr in the bulk-rock sample reside in zircon crystals of varying origin (liquidus, captured or inherited crystals) with unknown modal abundance, ZrBULK-ROCK cannot be equated with ZrMELT that is unknown. Hence, the calculated magma temperatures TZr using ZrBULK-ROCK have no significance in both theory and practice. As an alternative, we propose to use the empirical equation $$T_{SiO_{2}}$$ T S i O 2 (°C) = -14.16 × SiO2 + 1723 for granitoid studies, not to rely on exact values for individual samples but focus on the similarities and differences between samples and sample suites for comparison. This simple and robust thermometry is based on experimentally determined phase equilibria with T ∝ 1/SiO2.

Measurement of Step Responses of Flowrate in a Pipe Using a Kalman-Filtering Laminar Flowmeter

The aim of our research project is to develop a Kalman filter system which estimates unsteady flowrate of a pipe using a laminar flowmeter. In this study, incompressible flow is assumed as working fluid. When the flow becomes turbulent, it is difficult to establish flow model for turbulent friction. In this study, a laminar flowmeter is constructed in which thirty-two narrow pipes of 1mm in inner diameter are bundled and inserted in main flow path. When fluid flow in the narrow pipe is laminar flow, the Kalman filter theory can be applied to the flow of the narrow pipe. Kalman filter is applied to one of narrow pipes of laminar flowmeter. Both upstream and downstream pressure signals of the targeted narrow pipe are input to the Kalman filter. Midpoint pressure measured by a pressure sensor is compared with midpoint pressure signal which is estimated by the Kalman filter. When flow is laminar flow or the system has linear characteristics, an error signal between estimated pressure and measured pressure decreases according to Kalman filter principle. As a result, because the state variables of the Kalman filter converge to real variables, unsteady flowrate is estimated from the state variables of the Kalman filter. Experimental calibration of the Kalman-filtering laminar flowmeter under steady-state flow condition has been performed. In this study, experiments of step response of flowrate in a pipe are conducted by constructing an experimental circuit using solenoid valves. The purpose of experiment is confirmation of a response time of the Kalman-filtering laminar flowmeter. As a result of experiments, it was shown that the response time is 0.05s.

Highly Dense FBG Temperature Sensor Assisted with Deep Learning Algorithms

In this paper, we demonstrate the application of deep neural networks (DNNs) for processing the reflectance spectrum from a fiberoptic temperature sensor composed of densely inscribed fiber Bragg gratings (FBG). Such sensors are commonly avoided in practice since close arrangement of short FBGs results in distortion of the spectrum caused by mutual interference between gratings. In our work the temperature sensor contained 50 FBGs with the length of 0.95 mm, edge-to-edge distance of 0.05 mm and arranged in the 1500–1600 nm spectral range. Instead of solving the direct peak detection problem for distorted signal, we applied DNNs to predict temperature distribution from entire reflectance spectrum registered by the sensor. We propose an experimental calibration setup where the dense FBG sensor is located close to an array of sparse FBG sensors. The goal of DNNs is to predict the positions of the reflectance peaks of the reference sparse FBG sensors from the reflectance spectrum of the dense FBG sensor. We show that a convolution neural network is able to predict the positions of FBG reflectance peaks of sparse sensors with mean absolute error of 7.8 pm that is slightly higher than the hardware reused interrogator equal to 5 pm. We believe that dense FBG sensors assisted with DNNs have a high potential to increase spatial resolution and also extend the length of a fiber optical sensors.

Performance characteristics of Hopkinson’s set-up pneumatic launcher

The paper presents a performance characteristics of a pneumatic launcher, which is an important element of the split Hopkinson bar set-up (SHPB) at the Department of Military Engineering and Infrastructure (the Military University of Technology in Warsaw) for the purpose of dynamic strength tests of construction materials. The process of experimental calibration of the launcher for selected loading bar-projectiles is shown. Two types of compression during direct impact tests were also used simultaneously to investigate the behaviour of metallic samples with the use of this launcher as well as the Hopkinson measuring bar: the first — a short cylindrical sample, including a miniature (small diameter) sample, and the second — a long cylindrical sample (Taylor test). The relationships describing the stress and strain state as a function of strain rate for the first type of the experiment and engineering empirical formulas for the second type of the research were given.