Second Moment Simulations for Different Models of Rotations and Oscillations in Polycrystalline Thiourea Pyridinium Nitrate Inclusion Compound and its Two Perdeuterated Analogues

2005 ◽  
Vol 60 (3) ◽  
pp. 177-182 ◽  
Author(s):  
Roman Goc ◽  
Aleksandra Pajzderska ◽  
Jan Wᶏsicki

The second moment of 1H NMR absorption spectra was calculated for three samples of [(NH2)2CS]2(C5H5NH)+NO3−, two of which were deuterated at different positions. The calculations were performed for different rotations and oscillations, and for a wide range of frequencies of these motions. These frequencies were then transformed into temperatures resulting in the temperature dependence of the second moment. The calculations were undertaken in order to analyze the experimental results obtained in our laboratory. Special attention was paid to molecular reorientations through unequal potential barriers. Comparison of the second moment values calculated for different models of rotation with the experimental ones enabled a deeper insight into the internal motion in this material as a function of temperature.

Author(s):  
Yang Shen ◽  
Jie Qiu Zhang ◽  
Yong Qiang Pang ◽  
Lin Zheng ◽  
Jia Fu Wang ◽  
...  

Resistive patch array incorporating with metallic backplane provided an effective way to the achievement of broadband metamaterial absorbers(MAs). When loading metallic metamaterial to resistive MA, the outstanding construction helps realize more flexible and diversified forms of broadband absorption. In this paper, we attempted to load metallic resonators(MRs) to resistive MA in the three-dimensional construction, which benefits further enhancement of lower-frequency absorption. Simulation showed that the partial absorption band was separated to lower frequency, while the rest of broadband absorption was unaffected. Meanwhile, after combining multi-unit of the proposed MAs, the stair-stepping broadband absorption was also achieved. At last, three samples were fabricated. The agreements between simulations and experimental results demonstrated that resistive MA loaded with MRs provided an effective way for further enhancement of lower-frequency absorption with almost no change of the absorbing structure and areal density. Thus, it is worthy to expect a wide range of applications to emerge inspired from the proposed attempt.


2005 ◽  
Vol 60 (10) ◽  
pp. 736-738
Author(s):  
Hiroki Fujimori ◽  
Tetsuo Asaji

In the analysis of the temperature dependence of the 1H NMR second moment of (PyH)AuBr4, it is shown to be important to take the variation of the potential of molecular motions with temperature into account


2018 ◽  
Vol 13 (2) ◽  
pp. 71-80
Author(s):  
Galina I. Bebeshko ◽  
Irina P. Lyubetskaya ◽  
Lidiya P. Brunova ◽  
Marina A. Khanukaeva ◽  
Georgii G. Omel'yanyuk

This work is part of a series of efforts towards validation of methods used in forensic fiber analysis. These efforts address current needs for accreditation of forensic laboratories and quality control in operations.The qualitative testing methodology consists of obtaining absorption spectra with the microscope spectrophotometer MSFU-K and comparing the spectral characteristics of color in fiber samples. The expert determines whether the textile fibers submitted for analysis match in color or not, depending on the results of spectral comparison.The proposed validation experiment algorithm is designed for evaluating uncertainty in optical density measurements and the level of expert competence.In this case uncertainty corresponds to reproducibility standard deviation. To evaluate uncertainty, two operators took readings of absorption spectra of dyed fibers independently in the course of three days, and measured optical density at maximum and minimum absorption wavelengths. To evaluate repeatability, 5 spectra were obtained in a row on each of the three days.The testing was conducted using three samples of polyacrylonitrile (PAN) fibers. Key characteristic points in the samples’ absorption spectra covered a wide range of wavelengths in the visible spectrum. Measurements were taken using the MSFU-K microspectrophotometer, which consists of a microscope with a spectrophotometric add-on unit.Statistical analysis of measurement data demonstrated uncertainty levels between 7,1 % and 22,1 %. Uncertainty values below 30 % are indicative of quantitative measurements and insignificant variance of optical density values, which corresponds to high reproducibility of spectra and allows the expert to make statistically reliable match/non-match conclusions on the color of compared fibers.Expert competence was assessed based on «blind» test results. The experts had to determine which of the three samples were colored with the same dye. Each of the two experts was provided with 3 visually identical samples that were colored with different dyes. The experts were asked to distinguish between fibers treated with the same dye. When analyzing obtained spectra, both experts correctly identified same-color fibers based on matching color spectral characteristics.Positive validation results suggest that the MSFU-K microscope spectrophotometer can be successfully used in forensic fiber analysis for measuring the color of dyed fibers. 


2020 ◽  
Vol 29 (3S) ◽  
pp. 631-637
Author(s):  
Katja Lund ◽  
Rodrigo Ordoñez ◽  
Jens Bo Nielsen ◽  
Dorte Hammershøi

Purpose The aim of this study was to develop a tool to gain insight into the daily experiences of new hearing aid users and to shed light on aspects of aided performance that may not be unveiled through standard questionnaires. Method The tool is developed based on clinical observations, patient experiences, expert involvement, and existing validated hearing rehabilitation questionnaires. Results An online tool for collecting data related to hearing aid use was developed. The tool is based on 453 prefabricated sentences representing experiences within 13 categories related to hearing aid use. Conclusions The tool has the potential to reflect a wide range of individual experiences with hearing aid use, including auditory and nonauditory aspects. These experiences may hold important knowledge for both the patient and the professional in the hearing rehabilitation process.


TAPPI Journal ◽  
2018 ◽  
Vol 17 (04) ◽  
pp. 231-240
Author(s):  
Douglas Coffin ◽  
Joel Panek

A transverse shear strain was utilized to characterize the severity of creasing for a wide range of tooling configurations. An analytic expression of transverse shear strain, which accounts for tooling geometry, correlated well with relative crease strength and springback as determined from 90° fold tests. The experimental results show a minimum strain (elastic limit) that needs to be exceeded for the relative crease strength to be reduced. The theory predicts a maximum achievable transverse shear strain, which is further limited if the tooling clearance is negative. The elastic limit and maximum strain thus describe the range of interest for effective creasing. In this range, cross direction (CD)-creased samples were more sensitive to creasing than machine direction (MD)-creased samples, but the differences were reduced as the shear strain approached the maximum. The presented development provides the foundation for a quantitative engineering approach to creasing and folding operations.


2018 ◽  
Author(s):  
Jonathan De Roo ◽  
Nuri Yazdani ◽  
Emile Drijvers ◽  
Alessandro Lauria ◽  
Jorick Maes ◽  
...  

<p>Although solvent-ligand interactions play a major role in nanocrystal synthesis, dispersion formulation and assembly, there is currently no direct method to study this. Here we examine the broadening of <sup>1</sup>H NMR resonances associated with bound ligands, and turn this poorly understood descriptor into a tool to assess solvent-ligand interactions. We show that the line broadening has both a homogeneous and a heterogeneous component. The former is nanocrystal-size dependent and the latter results from solvent-ligand interactions. Our model is supported by experimental and theoretical evidence that correlates broad NMR lines with poor ligand solvation. This correlation is found across a wide range of solvents, extending from water to hexane, for both hydrophobic and hydrophilic ligand types, and for a multitude of oxide, sulfide and selenide nanocrystals. Our findings thus put forward NMR line shape analysis as an indispensable tool to form, investigate and manipulate nanocolloids.</p>


Nanomaterials ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 1001
Author(s):  
Rui Huang ◽  
David C. Luther ◽  
Xianzhi Zhang ◽  
Aarohi Gupta ◽  
Samantha A. Tufts ◽  
...  

Nanoparticles (NPs) provide multipurpose platforms for a wide range of biological applications. These applications are enabled through molecular design of surface coverages, modulating NP interactions with biosystems. In this review, we highlight approaches to functionalize nanoparticles with ”small” organic ligands (Mw < 1000), providing insight into how organic synthesis can be used to engineer NPs for nanobiology and nanomedicine.


Sensors ◽  
2021 ◽  
Vol 21 (7) ◽  
pp. 2566
Author(s):  
Boris A. Boom ◽  
Alessandro Bertolini ◽  
Eric Hennes ◽  
Johannes F. J. van den Brand

We present a novel analysis of gas damping in capacitive MEMS transducers that is based on a simple analytical model, assisted by Monte-Carlo simulations performed in Molflow+ to obtain an estimate for the geometry dependent gas diffusion time. This combination provides results with minimal computational expense and through freely available software, as well as insight into how the gas damping depends on the transducer geometry in the molecular flow regime. The results can be used to predict damping for arbitrary gas mixtures. The analysis was verified by experimental results for both air and helium atmospheres and matches these data to within 15% over a wide range of pressures.


2021 ◽  
Vol 11 (6) ◽  
pp. 2464
Author(s):  
Sha Yang ◽  
Neven Ukrainczyk ◽  
Antonio Caggiano ◽  
Eddie Koenders

Modelling of a mineral dissolution front propagation is of interest in a wide range of scientific and engineering fields. The dissolution of minerals often involves complex physico-chemical processes at the solid–liquid interface (at nano-scale), which at the micro-to-meso-scale can be simplified to the problem of continuously moving boundaries. In this work, we studied the diffusion-controlled congruent dissolution of minerals from a meso-scale phase transition perspective. The dynamic evolution of the solid–liquid interface, during the dissolution process, is numerically simulated by employing the Finite Element Method (FEM) and using the phase–field (PF) approach, the latter implemented in the open-source Multiphysics Object Oriented Simulation Environment (MOOSE). The parameterization of the PF numerical approach is discussed in detail and validated against the experimental results for a congruent dissolution case of NaCl (taken from literature) as well as on analytical models for simple geometries. In addition, the effect of the shape of a dissolving mineral particle was analysed, thus demonstrating that the PF approach is suitable for simulating the mesoscopic morphological evolution of arbitrary geometries. Finally, the comparison of the PF method with experimental results demonstrated the importance of the dissolution rate mechanisms, which can be controlled by the interface reaction rate or by the diffusive transport mechanism.


2021 ◽  
pp. 174462952199537
Author(s):  
Samantha Berridge ◽  
Nick Hutchinson

There is limited research into parents’ experiences of Intensive Interaction. Despite this, there are parents who use it and may hold unique experiences. Exploring this could provide insight into how to support parents using Intensive Interaction. Six mothers, who used Intensive Interaction with their children with intellectual disabilities and/or autism, were interviewed. Results were analysed using interpretative phenomenological analysis. The analysis yielded 10 subordinate themes which were organised into 4 superordinate themes: ‘The Connection’, ‘Bittersweet’, ‘Fighting for Support’ and ‘Challenging Underlying Low Expectations & Stigma’. Intensive Interaction was found to help some mothers feel connected with their child; they appeared to indicate that accessing timely support with Intensive Interaction was beneficial. Intensive Interaction was also perceived to challenge assumptions and stigma, but these factors were also perceived to be potential barriers to using the approach.


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