Simple Analytical Test Research Articles

Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces

This paper focuses on the development of multifidelity modeling approaches using neural network surrogates, where training data arising from multiple model forms and resolutions are integrated to predict high-fidelity response quantities of interest at lower cost. We focus on the context of quantum chemistry and the integration of information from multiple levels of theory. Important foundations include the use of symmetry function-based atomic energy vector constructions as feature vectors for representing structures across families of molecules and single-fidelity neural network training capabilities that learn the relationships needed to map feature vectors to potential energy predictions. These foundations are embedded within several multifidelity topologies that decompose the high-fidelity mapping into model-based components, including sequential formulations that admit a general nonlinear mapping across fidelities and discrepancy-based formulations that presume an additive decomposition. Methodologies are first explored and demonstrated on a pair of simple analytical test problems and then deployed for potential energy prediction for C5H5 using B2PLYP-D3/6-311++G(d,p) for high-fidelity simulation data and Hartree-Fock 6-31G for low-fidelity data. For the common case of limited access to high-fidelity data, our computational results demonstrate that multifidelity neural network potential energy surface constructions achieve roughly an order of magnitude improvement, either in terms of test error reduction for equivalent total simulation cost or reduction in total cost for equivalent error.

Non-intrusive semi-analytical uncertainty quantification using Bayesian quadrature with application to CFD simulations

To improve the safety, reliability, and performance of complex engineering systems, it is crucial to understand and quantify uncertainties. This paper presents a framework to non-intrusively and semi-analytically quantify the parametric uncertainty within CFD simulations using Bayesian quadrature (BQ). An in-house uncertainty quantification (UQ) code based upon this mathematical framework is developed. The code is then validated by applying it to quantify the uncertainty due to a varying parameter in a simple analytical test function. The mean and variance obtained using BQ are compared with those obtained from the analytical solution and stochastic simulation using the Latin hypercube sampling (LHS) method. The validation test case shows that BQ outperforms the LHS approach in terms of computational efficiency and accuracy. The UQ code is then utilised to characterise the uncertainty (due to the unknown inlet flow profile) of CFD predicted operating parameters of an industrial scale butterfly valve, as well as the uncertainties (due to the unknown high-wavenumber damping factor Cs) of a SAS-SST simulated bluff-body flow. It is found that the entry flow profile presents non-ignorable effects on the valve operating parameters. Meanwhile, the variance of the valve operating parameters changes with the valve opening. For the bluff-body flow, large variances of predicted flow properties exist in the region where the separate shear layer dominates because of varyingCs. Moreover, the effect of Cs is more significant on the turbulence quantities, as it acts on the generation of turbulent eddies directly.

Establishment and International Harmonization of Photosafety Testing Strategy

Considerable attention has been drawn to predict a photosafety hazard on new chemicals. A number of phototoxins tend to generate reactive oxygen species (ROS) via energy transfer mechanisms following UV/VIS excitation, including superoxide and singlet oxygen. Then, ROS assay has been designed to assess photoreactivity of pharmaceuticals, of which the principle is to monitor types I and II photochemical reactions of the test chemicals when exposed to simulated sunlight. This simple analytical test could be used to screen potential chemical scaffolds, leads, and candidate drugs to identify and/or select away from those having phototoxic potential. The validation study for the ROS assay has been being carried out by the Japan Pharmaceutical Manufacturers Association (JPMA), supervised by the Japanese Center for the Validation of Alternative Methods (JaCVAM). Although several false positives appeared, the ROS assay on 42 coded chemicals has provided no false negative predictions. The validation study tentatively indicates satisfactory outcomes in terms of transferability, intra- and inter-laboratory variability, and predictive capacity. Thus, a negative result in this ROS assay would indicate a very low probability of phototoxicity, whereas a positive result would be a flag for follow-up assessment. Upon international harmonization activities supported by several agencies and industrial groups, ROS assay was successfully adopted as International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH) S10 guideline (2014) and Organisation for Economic Co-operation and Development (OECD) test guideline 495 (2019).

Electric-Field-Induced Instabilities in Nematic Liquid Crystals

Systems involving nematic liquid crystals subjected to magnetic fields or electric fields are modeled using the Oseen-Frank macroscopic continuum theory, and general criteria are developed to assess the local stability of equilibrium solutions. The criteria take into account the inhomogeneity of the electric field and the mutual influence of the electric field and the liquid-crystal director field on each other. The criteria show that formulas for the instability thresholds of electric-field Freedericksz transitions cannot in all cases be obtained from those for the analogous magnetic-field transitions by simply replacing the magnetic parameters by the corresponding electric parameters, contrary to claims in standard references. This finding is consistent with [Arakelyan, Karayan, Chilingaryan, Sov. Phys. Dokl., 29 (1984) 202-204]. A simple analytical test is provided to determine when an electric-field-induced instability can differ qualitatively from the analogous magnetic field-induced instability. For the systems we study, it is found that taking into account the full coupling between the electric field and the director field can either elevate or leave unchanged an instability threshold (never lower it), compared to the threshold provided by the magnetic-field analogy. The physical mechanism that underlies the effect of elevating an instability threshold is the added free energy associated with a first-order change in the ground-state electric field caused by a perturbation of the ground-state director field. Examples are given that involve classical Freedericksz transitions and also periodic instabilities. The inclusion of flexoelectric terms in the theory is studied, and it is found that these terms are not capable of altering the instability thresholds of any of the classical Freedericksz transitions, consistent with known results for splay transitions.

Solution of 2D MIT Forward Problem by Considering Skin and Proximity Effects in Coils

Previous studies on the forward problem of magnetic induction tomography (MIT) have used simplified Maxwell's equations which assume a constant and position-independent total current density (TCD) inside the coils (ignoring skin effect). Moreover, they assume that TCD is independent of relative position of the coils (ignoring proximity effect). This article presents an improved finite element (FE) modeling for the two-dimensional (2D) forward problem of MIT by incorporating skin and proximity effects in the exciter and sensor coils. Consideration of skin and proximity effects requires the use of a position-dependent TCD in Maxwell's equations inside the coil domain. The FE method implementation of the improved forward method is validated with a simple analytical test problem. To evaluate the performance of the improved method in possible medical and industrial applications with low conductivity regions, a 16 coils 2D MIT system is modeled and the FE method is employed to solve the forward problem using a synthetic phantom. Results show the difference between the real parts of induced voltages obtained from the early and improved method falls into the range which is meaningful in terms of achievable conductivity contrast from the improved one. This discrepancy can generate considerable errors in image reconstruction. By considering skin and proximity effects, the improved method generates lower voltages in the coils suggesting the use of more precise hardware to detect inclusion. Findings show the importance and necessity of using improved method for modeling 2D MIT coils especially at low conductivity applications where measured signals are inherently weak.

International Regulations of Propolis Quality: Required Assays do not Necessarily Reflect their Polyphenolic-Related In Vitro Activities.

Propolis has been proposed as a polyphenolic-rich natural product potentially able to be used for human consumption or even for medicinal proposes. To guarantee a minimum phenolic and flavonoid content and as consequence of their related-biological activities, international requirements of propolis quality are commonly applied. In this work we assessed phenolic and flavonoid contents of propolis; the antioxidant capacity (toward peroxyl radicals and hypochlorous acid); the ability to generate nitric oxide (NO); and, finally the antimicrobial activity of 6 propolis samples from the VI region of Chile. Our results show that the total phenolic and flavonoid content of propolis samples are not always in agreement with their polyphenolic-associated in vitro activities. For example, P03 and P06 samples showed the lowest (25 ± 4 GAE/g propolis) and the highest (105 ± 3 GAE/g propolis) total phenolic content, respectively. This was in agreement with flavonoid content and their Oxygen Radical Absorbance Capacity (ORAC) activity. However, this dependence was not observed toward HOCl, NO release and antimicrobial activity. Based on our results, we consider that, in order to guarantee the antioxidant or antimicrobial in vitro effects, the international regulations of propolis quality should contemplate the convenience of incorporating other simple analytical test such as ORAC or antimicrobial tests.

Field detection capability of immunochemical assays during criminal investigations involving the use of TNT

The capability to collect timely information about the substances employed on-site at a crime scene is of fundamental importance during scientific investigations in crimes involving the use of explosives. TNT (2,4,6-trinitrotoluene) is one of the most employed explosives in the 20th century. Despite the growing use of improvised explosives, criminal use and access to TNT is not expected to decrease. Immunoassays are simple and selective analytical tests able to detect molecules and their immunoreactions can occur in portable formats for use on-site. This work demonstrates the application of three immunochemical assays capable of detecting TNT to typical forensic samples from experimental tests: an indirect competitive ELISA with chemiluminescent detection (CL-ELISA), a colorimetric lateral flow immunoassay (LFIA) based on colloidal gold nanoparticles label, and a chemiluminescent-LFIA (CL-LFIA). Under optimised working conditions, the LOD of the colorimetric LFIA and CL-LFIA were 1μgmL−1 and 0.05μgmL−1, respectively. The total analysis time for LFIAs was 15min. ELISA proved to be a very effective laboratory approach, showing very good sensitivity (LOD of 0.4ngmL−1) and good reproducibility (CV value about 7%).Samples tested included various materials involved in controlled explosions of improvised explosive devices (IEDs), as well as hand swabs collected after TNT handling tests. In the first group of tests, targets covered with six different materials (metal, plastic, cardboard, carpet fabric, wood and adhesive tape) were fixed on top of wooden poles (180cm high). Samples of soil from the explosion area and different materials covering the targets were collected after each explosion and analysed. In the second group of tests, hand swabs were collected with and without hand washing after volunteers simulated the manipulation of small charges of TNT.The small amount of solution required for each assay allows for several analyses. Results of immunoassays confirmed that they were suitable to detect post-blast residues in soil and target materials and post transfer residues on hands, allowing further confirmation by more selective techniques.ELISA and LFIAs results obtained from the same solution were consistently in good agreement, and were confirmed by gas chromatography coupled to mass spectrometry (GC–MS). The reported immunoassays data demonstrates the suitability of LFIAs as on-site rapid and effective assays to detect TNT traces. The CL-ELISA proved useful in obtaining very sensitive detection in forensic investigations and testing, while CL-LFIA had performances in between LFIA and CL-ELISA.

Inexact accurate partitioned algorithms for fluid–structure interaction problems with finite elasticity in haemodynamics

In this paper we consider the numerical solution of the three-dimensional fluid–structure interaction problem in haemodynamics, in the case of real geometries, physiological data and finite elasticity vessel deformations. We study some new inexact schemes, obtained from semi-implicit approximations, which treat exactly the physical interface conditions while performing just one or few iterations for the management of the interface position and of the fluid and structure non-linearities. We show that such schemes allow to improve the efficiency while preserving the accuracy of the related exact (implicit) scheme. To do this we consider both a simple analytical test case and two real cases of clinical interest in haemodynamics. We also provide an error analysis for a simple differential model problem when a BDF method is considered for the time discretization and only few Newton iterations are performed at each temporal instant.

Implementation of Time Splitting Projection Method in water hammer modeling in deformable pipes

In this paper Time Splitting Projection Method (TSPM) has been implemented to model transient flow in a deformable pipe. In addition a quasi-steady model and the Brunone unsteady model have been incorporated into the algorithm to consider the effect of static and dynamic friction on the shape and attenuation of pressure waves. The deformation of the cross section of the pipe due to the change of pressure has been considered using Hooke's Law of elasticity. Numerical results of the model have been compared with a simple analytical test and results of experimental measurements for water hammer problem with different Reynolds numbers in a simple pipeline system; besides, numerical stability analysis has been done to ensure that the behavior of the model is stable; Moreover, the accuracy of the model has been evaluated using L2 relative error norm. The results confirm that although TSPM has been used widely for incompressible phenomena, this semi-implicit method can model compressible flow equations of transient flow in closed conduits with high efficiency and proper stability.

Particle Acceleration in the Magnetotail and Aurora

This paper deals with acceleration processes in the magnetotail and the processes that enhance particle precipitation from the tail into the ionosphere through electric fields in the auroral acceleration region, generating or intensifying discrete auroral arcs. Particle acceleration in the magnetotail is closely related to substorms and the occurrence, and consequences, of magnetic reconnection. We discuss major advances in the understanding of relevant acceleration processes on the basis of simple analytical models, magnetohydrodynamic and test particle simulations, as well as full electromagnetic particle-in-cell simulations. The auroral acceleration mechanisms are not fully understood, although several, sometimes competing, theories and models received experimental support during the last decades. We review recent advances that emphasize the role of parallel electric fields produced by quasi-stationary or Alfvenic processes.

Direct search of feasible region and application to a crashworthy helicopter seat

The paper proposes a novel approach to identify the feasible region for a constrained optimisation problem. In engineering applications the search for the feasible region turns out to be extremely useful in the understanding of the problem as the feasible region defines the portion of the domain where design parameters can be ranged to fulfil the constraints imposed on performances, manufacturing and regulations. The search for the feasible region is not a trivial task as non-convex, irregular and disjointed shapes can be found. The algorithm presented in this paper moves from the above considerations and proposes a recursive feasible-infeasible segment bisection algorithm combined with Support Vector Machine (SVM) techniques to reduce the overall computational effort. The method is discussed and then illustrated by means of three simple analytical test cases in the first part of the paper. A real-world application is finally presented: the search for the survivability zone of a crashworthy helicopter seat under different crash conditions. A finite element model, including an anthropomorphic dummy, is adopted to simulate impacts that are characterised by different deceleration pulses and the proposed algorithm is used to investigate the influence of pulse shape on impact survivability.

Computational-Fluid-Dynamics-Based Kriging Optimization Tool for Aeronautical Combustion Chambers

The current state of the art in computational fluid dynamics provides reasonable reacting-flow predictions and is already used in industry to evaluate new concepts of gas turbine engines. In parallel, optimization techniques have reached maturity and several industrial activities benefit from enhanced search algorithms. However, coupling a physical computational fluid dynamics model with an optimization algorithm to yield a decision-making tool needs to be undertaken with care to take advantage of the current computing power while satisfying the gas turbine industrial constraints. Among the many delicate issues for such tools to contribute efficiently to the gas turbine industry, combustion is probably the most challenging, and optimization algorithms are not easily applicable to such problems. In our study, a fully encapsulated algorithm addresses the issue by making use of a new multiobjective optimization strategy based on an iteratively enhanced metamodel (kriging) coupled to a design-of-experiments method and a fully parallel three-dimensional computational fluid dynamics solver to model turbulent reacting flows. With this approach, the computer cost needed for thousands of computational fluid dynamics computations is greatly reduced while ensuring an automatic error reduction of the approximated response function. Preliminary assessments of the search algorithm against simple analytical test functions prove the strategy to be efficient and robust. Application to a three-dimensional industrial aeronautical combustion chamber demonstrates the approach to be feasible with currently available computing power. One result of the optimization is that possible design changes can improve performance and durability of the studied engine. With the advent of massively parallel architectures, the intersection between these two advanced techniques seems a logical path to yield fully automated decision-making tools for the design of gas turbine engines.

Direct and rapid discrimination of aflatoxigenic strains based on fibre-optic room temperature phosphorescence detection

An innovative analytical methodology for the rapid identification of aflatoxin-producing moulds belonging to Aspergillus genus is presented here. The procedure is based on the measurement, using a fibre-optic luminometer, of the room temperature phosphorescence (RTP) emitted by aflatoxins produced by isolated aflatoxigenic strains, cultured in a special culture medium consisting of malt extract agar modified with beta-cyclodextrin and sodium deoxycholate for RTP induction. Unequivocal detection of the presence of aflatoxins in the culture medium is achieved within the first 36 h of incubation at 32 degrees C, owing to the selectivity and sensitivity of the RTP emission, as compared with the minimum of 72 h needed using a conventional microbiological method. In a first step, the capability of aflatoxin standard solutions to emit analytically useful RTP was evaluated. In this line all experimental conditions were optimised for in vitro induction of RTP from aflatoxins. In a second step, a simple analytical test was developed and it has been evaluated for the rapid identification of aflatoxigenic strains, as a discriminating assay from non-aflatoxigenic strains based on the measurement of experimental RTP emission observed. Confirmation of aflatoxin production on the studied culture plates was accomplished by means of an HPLC/fluorescence reference method.

Air-Surface Exchange of Mercury with Soils Amended with Ash Materials

Air-surface exchange of mercury (Hg) was measured from soil low in Hg (0.013 mg/kg) amended with four different ash materials: a wood ash containing ∼10% coal ash (0.070 mg/kg Hg), a mixture of two subbituminous coal fly ashes (0.075 mg/kg Hg), a subbituminous coal ash containing ∼10% petroleum coke ash (1.2 mg/kg Hg), and an ash from incinerated municipal sewage sludge (4.3 mg/kg Hg) using a dynamic flux chamber. Ash was added to soil to simulate agricultural supplements, soil stabilization, and pad layers used in livestock areas. For the agricultural amendment, ∼0.4% ash was well mixed into the soil. To make the stabilized soil that could be used for construction purposes, ∼20% ash was mixed into soil with water. The pad layer consisted of a wetted 1-cm layer of ash material on the soil surface. Diel trends of Hg flux were observed for all of the substrates with significantly higher Hg emissions during the day and negligible flux or deposition of Hg during the night. Hg fluxes, which were measured in the summer months, were best correlated with solar radiation, temperature, and air O3 concentrations. Mean Hg fluxes measured outdoors for unamended soils ranged from 19 to 140 ng/m2 day, whereas those for soil amended with ash to simulate an agricultural application ranged from 7.2 to 230 ng/m2 day. Fluxes for soil stabilized with ash ranged from 77 to 530 ng/m2 day and for soil with pads constructed of ash ranged from −50 to 90 ng/m2 day. Simple analytical tests (i.e., total Hg content, synthetic precipitation leaching procedure, heating, and indoor gas-exchange experiments) were performed to assess whether algorithms based on these tests could be used to predict Hg fluxes observed outdoors using the flux chamber. Based on this study, no consistent relationships could be developed. More work is needed to assess long-term and seasonal variations in Hg flux from (intact and disturbed) substrates before annual estimates of emissions can be developed.

Understanding the Dynamics of Signal Transduction for Adsorption of Gases and Vapors on Carbon Nanotube Sensors

Adsorption dynamics and their influence on signal transduction for carbon nanotube-based chemical sensors are explored using continuum site balance equations and a mass action model. These sensors are shown to possess both reversible and irreversible binding sites that can be modeled independently. For the case of irreversible adsorption, it is shown that the characteristic response time scales inversely with analyte concentration. It is inappropriate to report a detection limit for this type of sensor since any nonzero analyte concentration can be detected in theory but at a cost of increasing transduction time with decreasing concentration. The response curve should examine the initial rate of signal change as a function of analyte concentration. Conversely, a reversible sensor has a predefined detection limit, independent of the detector geometry with a characteristic time scaling that becomes constant in the zero analyte concentration limit. A simple analytical test is presented to distinguish between these two mechanisms from the transient response of a nanotube sensor array. Two systems appearing in the literature are shown to have an irreversible component, and regressed surface rate constants for this component are similar across different sensor geometries and analytes.

Noncompetitive activation of peroxidase oxidation of o-phenylenediamine by melamine

Peroxidase-catalyzed oxidation of o-phenylenediamine (PDA) is greatly activated with melamine (MA) in 15 mM phosphate-citrate buffer at pH 6.0-7.4 in a noncompetitive manner: kcat and Km increase in direct proportion to the MA concentration. An extent of the activation is quantitatively characterized with a coefficient alpha (in M-1), which essentially increases along with the rise in pH from 6.0 to 7.4. MA acts as a nucleophilic catalyst in the oxidation process: it most likely affects the peroxidase active site from the distal position of heme. MA non-competitively inhibits the peroxidase oxidation of PDA at pH 4.3, since it completely loses its nucleophilic properties in acidic medium. A rapid, highly accurate, and simple analytical test system based on the kinetics of melamine-activated oxidation of PDA is proposed for the quantitative determination of melamine within the concentration range of 10(-4)-10(-3) M. This test system uses the spectrophotometric determination of the PDA oxidation product at 455 nm.

Numerical solution of the gross-pitaevskii equation using an explicit finite-difference scheme: An application to trapped bose-einstein condensates

We present the application of a fast, explicit time-marching scheme for the solution of the Gross-Pitaevskii equation in cylindrical geometry. The scheme is validated on simple analytical tests and demonstrated for two situations of physical interest in experiments on the Bose-Einstein condensation (BEC) of trapped alkali-metal vapors. It is tested by reproducing known results on the free expansion of a BEC after removing a cylindrical trap, and it is then used to address the formation of matter-wave pulses that result from gravity-induced transport of a condensate in an optical potential.

Regulation of used frying fats and validity of quick tests for discarding the fats

During deep-fat frying, a complex series of reactions takes place resulting in hydrolysis, oxidation and polymerization of the oil. As quality of fried foods is affected by that of the oil, regulations or guidelines have been established in many countries to guarantee high quality foods. In this lecture, present regulations mainly focusing on oil deterioration and setting limits to alteration compounds are reviewed. Among analytical methods to control oil quality, polar compound and polymer determinations stand out. Studies carried out in different countries indicate the need for improving the quality of frying oil to produce more nutritious fried foods. Practical deep-fat frying can be divided in industrial and fast-food segments, characterized by the use of continuous and discontinuous fryers, respectively. From the analysis of a high number of samples it is deduced that the present situation is very different in both segments and that the main problem is to determine when the fat or oil has to be replaced where there are no laboratory facilities. Hence, simple rapid analytical tests to substitute for official methods are neccesary to monitor oil quality in restaurants and fried food outlets. Data of validity of rapid tests will be presented with particular emphasis on the utility of commercialized kits like Oxifrit-Test and Veri-Fry to improve the quality of frying fats and oils.

Preservation in the tannery

In tanneries microorganisms are provided with environments suitable for growth. The proteins and fats in the hide represent an ideal source of nutrients for bacterial and fungal growth. In particular, pickled pelts, wetblues and vegetable-tanned moist leathers are prone to mould growth when stored or shipped. In the past, preservatives were expected primarily to provide effective protection, but in more recent years concern over potential ecological hazards has become more important. Worries over environmental pollution have led to pentachlorophenol-containing preservatives being replaced in most tanneries in Europe. This paper presents some new aspects of leather preservation with modern heterocyclic fungicides. The analysis of fungicides on wetblues shows the penetration behaviour of the heterocyclics throughout the pelt. The advantages of the combination of penetrating and surface-active materials are stressed. Results of laboratory experiments with new fungicides are presented. The fungicidal effectiveness on wetblues has been examined by simple microbiological and analytical tests.

Noise and relaxation in simulations of disk galaxies

view Abstract Citations (29) References (47) Co-Reads Similar Papers Volume Content Graphics Metrics Export Citation NASA/ADS Noise and Relaxation in Simulations of Disk Galaxies White, Richard L. Abstract The importance of relaxation and particle noise in N-body simulations of disk galaxies is discussed. It is shown that particle noise and relaxation are equivalent in disk simulations and that some calculations have been seriously affected by them. However, the best simulations are almost free of relaxation effects. The "noise" in real galaxies is also discussed and may be nonnegligible. Relaxation is an important but controllable problem for N-body simulation of disks, and some of the confusion about the criteria for global stability of disks may have resulted from spurious results caused by relaxation. Some simple analytical and numerical tests for relaxation are proposed which could be used as diagnostics for simulations in order to avoid these problems in the future. Publication: The Astrophysical Journal Pub Date: July 1988 DOI: 10.1086/166452 Bibcode: 1988ApJ...330...26W Keywords: Computerized Simulation; Disk Galaxies; Galactic Structure; Relaxation Time; Spiral Galaxies; Computational Astrophysics; Velocity Distribution; Astrophysics; GALAXIES: INTERNAL MOTIONS; GALAXIES: STRUCTURE; NUMERICAL METHODS full text sources ADS |