Estimation scheme for level-dependent uncertainty of analytical result: application for determination of 1-hydroxypyrene in urine

The estimation scheme of uncertainty of determination of 1-hydroxypyrene (1-OHP) in urine was developed analysing the main stages of the analytical procedure: (1) preparation of 1-OHP standards, (2) creation of the calibration curve for the high performance liquid chromatography (HPLC) analysis method with the evaluation of recovery, (3) measuring procedure of aliquot of urine, (4) adjusting the pH of aliquot and hydrolysis with enzyme, (5) solid phase extraction, (6) concentration of the extract, (7) injection of the extract to chromatograph and analysing by the HPLC method, (8) calculation of 1-OHP mass from the calibration curve, (9) calculation of 1-OHP concentration in urine. The evaluation of the uncertainty is based on quantification of individual components. Combined uncertainty was calculated using the law of propagation of uncertainties according to the EURACHEM/CITAC guidelines. Level dependence of the uncertainty arises from the calibration curve. The limits of detection and quantification were found to be equal to 0.03 and 0.1 ng/mL, respectively. The calculated expanded level-dependent uncertainty covers 47–27–25% within the concentration range 0.03–0.1–0.4 ng/mL with the materials and equipment used. These parameters could easily be recalculated according to the proposed scheme if there are some changes in the analysis procedure.     

Optical constants of organic insulators in the UV range extracted from reflection electron energy loss spectra

Reflection electron energy loss spectroscopy (REELS) spectra were measured for seven insulating organic compounds (DNA, Irganox 1010, Kapton, polyethylene [PE], poly(methyl methacrylate) [PMMA], polystyrene [PS] and polytetrafluoroethylene [PTFE]). Optical constants and energy band gaps were extracted from the measured REELS spectra after elimination of multiple electron scattering via a deconvolution and fitting the normalised single scattering energy loss spectra to Drude and Drude–Lindhard model dielectric functions, constrained by the Kramers–Kronig sum and f-sum rules. Satisfactory agreement is found for those optical constants for which literature data exists. For PTFE, the observed features in the optical data correspond to its electronic structure.     

"Devil's staircases" in bulk-immiscible ultrathin alloy films

Ground-state phase diagrams of ultrathin epitaxial alloy films are studied within the framework of a discrete lattice-model Hamiltonian incorporating competing elastic and chemical interactions. For bulk-immiscible alloy systems an infinite number of commensurate, long-period stripe-superstructure ground states are obtained as a function of chemical potential. The average periodicity of these stripe superstructures is found to be a nonmonotonic function of alloy composition, in contrast to the predictions of continuum theories for two-dimensional systems with competing interactions.     

Test of the universal scaling law for the diffusion coefficient in liquid metals

The recently proposed scaling law relating the diffusion coefficient and the excess entropy of a liquid [M. Dzugutov, Nature (London) 381, 137 (1996)] is tested for several metals using molecular dynamics simulations. Interatomic potentials derived from the embedded atom method are used to study Ag, Au, Cu, Ni, Pd, Pt, Ni(3)Al, and AuPt and the angular dependent Stillinger-Weber form is used to investigate Si.     

Atomistic simulations of nonequilibrium crystal-growth kinetics from alloy melts

Nonequilibrium kinetic properties of alloy crystal-melt interfaces are calculated by molecular-dynamics simulations. The relationships between the interface velocity, thermodynamic driving force, and solute partition coefficient are computed and analyzed within the framework of kinetic theories accounting for solute trapping and solute drag. The results show a transition to complete solute trapping at high growth velocities, establish appreciable solute drag at low growth velocities, and provide insights into the nature of crystalline anisotropies and solute effects on interface mobilities.     

Dislocation-pairing transitions in hot grain boundaries

We report the finding of a novel grain-boundary structural phase transition in both molecular-dynamics and phase-field-crystal simulations of classical models of bcc Fe. This transition is characterized by pairing of individual dislocations with mixed screw and edge components. We demonstrate that this type of transition is driven by a combination of factors including elastic softening, core interaction, and core disordering. At high homologous temperatures the occurrence of this transition is shown to prevent premelting at misorientation angles where it would otherwise be expected.     

Molecular dynamics simulations of the crystal–melt interface mobility in HCP Mg and BCC Fe

The temperature profile around the moving solid–liquid interface during non-equilibrium molecular dynamics (MD) simulations of crystallization and melting is examined for HCP Mg and BCC Fe. An evident spike (valley) is found around the solid–liquid interface during solidification (melting). Considering the effect of a non-uniform temperature distribution, it is found that, if the actual interface temperature is adopted to compute the interface mobility, rather than the thermostat temperature (or the mean temperature of the whole system), the kinetic coefficient is approximately a factor of two larger than previous estimates. Although the magnitude of the kinetic coefficient is larger than the previous estimates, the crystalline anisotropies derived in the current work are consistent with earlier calculations.     

Atomistic underpinnings for orientation selection in alloy dendritic growth

In dendritic solidification, growth morphologies often display a pronounced sensitivity to small changes in composition. To gain insight into the origins of this phenomenon, we undertake an atomistic calculation of the magnitude and anisotropy of the crystal-melt interfacial free energy in a model alloy system featuring no atomic size mismatch and relatively ideal solution thermodynamics. By comparing the results of these calculations with predictions from recent phase-field calculations, we demonstrate that alloying gives rise to changes in free-energy anisotropies that are substantial on the scale required to induce changes in growth orientations.     

Elements of Design‐Based Science Activities That Affect Students' Motivation

The primary purpose of this study was to examine the ways in which a 12‐week afterschool science and engineering program affected middle school students' motivation to engage in science and engineering activities. We used current motivation research and theory as a conceptual framework to assess 14 students' motivation through questionnaires, structured interviews, and observations. Students reported that during the activities they perceived that they were empowered to make choices in how to complete things, the activities were useful to them, they could succeed in the activities, they enjoyed and were interested in the hands‐on activities and some presentations, they felt cared for by the facilitators and received help when they were stuck or confused, and they put forth effort. Based on our examination of data across our three data sources, we identified motivating opportunities that were provided to students during the activities. These motivating opportunities can serve as examples to help both formal and informal science educators better connect motivation theory to practice so that they can create motivating opportunities for students. Furthermore, this study provides a methodological example of how students' motivation can be examined during the context of authentic science and engineering instruction.     

Resonant gravimetric immunosensing based on capacitive micromachined ultrasound transducers

High-frequency (40 MHz) and low-frequency (7 MHz) capacitive micromachined ultrasound transducers (CMUT) were fabricated and tested for use in gravimetric detection of biomolecules. The low-frequency CMUT sensors have a gold-coated surface, while the high-frequency sensors have a silicon nitride surface. Both surfaces were functionalized with bovine leukemia virus antigen gp51 acting as the antigen. On addition of an a specific antibody labeled with horseradish peroxidase (HRP), the antigen/antibody complex is formed on the surface and quantified by HRP-catalyzed oxidation of tetramethylbenzidine. It has been found that a considerably smaller quantity of immuno complex is formed on the high frequency sensor surface. In parallel, the loading of the surface of the CMUT was determined via resonance frequency and electromechanical resistance readings. Following the formation of the immuno complexes, the resonance frequencies of the low-frequency and high-frequency sensors decrease by up to 420 and 440 kHz, respectively. Finite element analysis reveals that the loading of the (gold-coated) low frequency sensors is several times larger than that on high frequency sensors. The formation of the protein film with pronounced elasticity and stress on the gold surface case is discussed. We also discuss the adoption of this method for the detection of DNA using a hybridization assay following polymerase chain reaction. Figure

Resonant gravimetric immunosensing with six-channel, 7 MHz capacitive micromachined ultrasound transducer (CMUT). Initial modification by antigen gp51 builds the protein layer with 13.2 GPa elasticity modulus. This increases the resonance frequency of CMUT, which is decreasing after immune complex with antibody is established.