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BIT Numerical Mathematics - In this paper, we present a novel investigation of the so-called SAV approach, which is a framework to construct linearly implicit geometric numerical integrators for... 相似文献
2.
Kosuke Takeda Kazushi Fujimoto Noriyuki Yoshii Susumu Okazaki 《Journal of computational chemistry》2019,40(31):2722-2729
Molecular dynamics calculations of a mixed micelle composed of sodium dodecyl sulfate (SDS) and octaethylene glycol monododecyl ether (C12E8) were performed for six compositions (SDS/C12E8 = 100/0, 80/20, 60/40, 40/60, 20/80, and 0/100) to investigate the composition dependence of the mixed micelle structure and solubilization of cyclohexane, benzene, and phenol molecules by the micelle. The radial density distribution of the hydrophilic polyoxyethylene (POE) group of C12E8 as a function of distance from the micelle center is very sharp for micelles with high SDS content because the POE group captures a Na+ ion in solution and wraps around it to form a compact crown-ether-like complex. The hydrophobic dodecyl groups of SDS and C12E8 were separately distributed in the mixed micelle core. ΔG(r) evaluated for each solute showed that despite the structural changes of the micelle the binding strength of the solute molecules to the micelle did not change significantly. © 2019 Wiley Periodicals, Inc. 相似文献
3.
Kengo Sugita Prof. Dr. Makoto Yamashita 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(20):4520-4523
The reaction between a dialkyl-substituted alumanyl anion and [Y(CH2SiMe3)2(thf)3][BPh4] resulted in the formation of (dialkylalumanyl)yttrium complex 2 , which exhibits the first 2-center–2-electron (2 c-2 e) Al−Y bond. The 1H and 13C NMR spectra of 2 together with an X-ray crystallographic analysis indicated a C2v symmetrical structure. DFT calculations on 2 revealed that its LUMO consists of overlapping 3 p- and 4 d-orbitals of the Al and Y atoms, respectively, and that the HOMO–LUMO gap is narrow. The UV/Vis spectrum of 2 exhibited a visible absorption at 432 nm, which suggests that the strong σ-donating and π-accepting character of the three-coordinate dialkylalumanyl ligand generates a colored d0-complex that does not contain any π-electrons. 相似文献
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Electrochemical, acoustic and imaging techniques are used to characterise surface cleaning with particular emphasis on the understanding of the key phenomena relevant to surface cleaning. A range of novel techniques designed to enhance and monitor the effective cleaning of a solid/liquid interface is presented. Among the techniques presented, mass transfer of material to a sensor embedded in a surface is demonstrated to be useful in the further exploration of ultrasonic cleaning of high aspect ratio micropores. In addition the effect of micropore size on the cleaning efficacy is demonstrated. The design and performance of a new cleaning system reliant on the activation of bubbles within a free flowing stream is presented. This device utilised acoustic activation of bubbles within the stream and at a variety of substrates. Finally, a controlled bubble swarm is generated in the stream using electrolysis, and its effect on both acoustic output and cleaning performance are compared to the case when no bubbles are added. This will demonstrate the active role that the electrochemically generated bubble swarm can have in extending the spatial zone over which cleaning is achieved. 相似文献
6.
Tomoya KEMMOCHI 《数学研究及应用》2019,39(6):709-717
In this paper, we consider the finite difference semi-discretization of the Allen-Cahn equation with the diffuse interface parameter $\varepsilon$. While it is natural to make the mesh size parameter $h$ smaller than $\varepsilon$, it is desirable that $h$ is as big as possible in view of computational costs. In fact, when $h$ is bigger than $\varepsilon$ (i.e., the mesh is relatively coarse), it is observed that the numerical solution does not move at all. The purpose of this paper is to clarify the mechanism of this phenomenon. We will prove that the numerical solution converges to that of the ordinary equation without the diffusion term if $h$ is bigger than $\varepsilon$. Numerical examples are presented to support the result. 相似文献
7.
The surface hardness of titanium modified by laser irradiation at different wavelengths in nitrogen atmosphere was investigated. Further, surface characteristics such as morphology, chemical state, and chemical composition in the depth direction were also studied. The size and depth of the craters observed in the laser-irradiated spots increased monotonically with an increase in the laser power. Furthermore, the crater formed by the 532-nm laser was deeper than that formed by the 1064-nm laser for the same laser power. Laser power beyond a certain threshold value was required to obtain a titanium nitride layer. When the laser power exceeds the threshold value, a titanium nitride layer of a few tens of nanometers in thickness was formed on the substrate, whereas a titanium oxide layer containing small amounts of nitrogen was formed when the laser power is below the threshold value. Thus, it was shown that laser irradiation using appropriate laser parameters can successfully harden a titanium substrate, and the actual hardness of the titanium nitride layer, measured by nanoindentation, was approximately five times that of an untreated titanium surface. 相似文献
8.
Shinobu Koda Masaki Miyamoto Maricela Toma Tatsuro Matsuoka Masahiro Maebayashi 《Ultrasonics sonochemistry》2009,16(5):655-659
This paper shows a systematic study of the 500 kHz frequency ultrasound efficiency on the microbial inactivation as a function of ultrasonic power delivered into the bacterial suspension. The inactivation of Escherichia coli IAM 12058, a Gram-negative bacterium and Streptococcus mutans JCM 5175, a Gram-positive bacterium is enhanced by increasing the ultrasonic power in the range of 1.7–12.4 W and the logarithm of survival ratio decreases linearly with irradiation time, except for E. coli sonicated with the highest power level. The rate constants were estimated in the linear region of the plots representing survival ratio logarithm vs. sonication time. A better understanding of the inactivation process at 500 kHz could be gained by suppressing the chemical effects with a radical scavenger. We find out that the rate constants increase with the ultrasonic power delivered into the solution and dramatically decrease by the addition of t-butanol as a radical scavenger to the bacterial suspension. For comparison, experiments were carried out at a low frequency level of 20 kHz. It was found out that for the same ultrasonic power delivered into the bacterial suspension, the inactivation was slightly enhanced at 500 kHz frequency. The examinations of bacterium performed with a TEM revealed lethal damages arising from the interaction of bacterial cells with the cavitational bubbles. A significant amount of empty cell envelopes as well as their cytoplasmatic content was detected. Thus, based on these new data, the mechanism of bacterial inactivation by ultrasounds at high frequency is discussed here. 相似文献
9.
Simultaneous determination of silicic acid, Ca, Mg and Al in mineral water and composite tablets by Ion chromatography 总被引:1,自引:0,他引:1
Q. Xu C. Xu W. Zhang Y. P. Wang L. T. Jin H. Haraguchi A. Itoh K. Tanaka 《Chromatographia》2001,53(1-2):81-84
Summary A simple, selective and sensitive ion-chromatography method was investigated for simultaneously determining silicic acid,
Ca2+, Mg2+, Al3+ and anions (Cl− and NO
3
−
) in real samples. It involved a single-column ion-chromatograph with sodium hydroxide-methanol-water eluent and conductometric
detection. Cations were converted to complex anions by adding EDTA to the sample solution. A set of well-defined peaks of
silicic acid, Ca2+, Mg2+, Al3+, Cl− and NO
3
−
were obtained. Detection limits using 3.3σ (σ=standard deviation of blank solution) were 1.25×10−6 M for H3SiO
4
−
, 1.32×10−6 M for Ca2+, 1.28×10−6 M for Mg2+, 1.33×10−6 M for Al3+, 1.31×10−6 M for Cl− and 1.24×10−6 M for NO
3
−
. The method was successfully applied to analysis of mineral water and composite tablets. 相似文献
10.
Spatially and spectrally resolved profiles of atomic emission around the surface of C/C composites with double layer coatings in an inductively coupled plasma (ICP) have been measured by means of a spectroCCD camera. The plasma temperature around the sample disk was measured with the two-line method using atomic lines of iron, and found to be higher under oxidizing conditions because of combustion heat. This is a good measure of reflecting that the degradation is more significant under the oxidizing condition. The degradation procedure of the C/C composites with the double layer coatings has also been measured by a multi-channel spectrometer. The degradation of the sealant and the following attack of the plasma on a SiC layer were observed by the temporal change in emission intensity. 相似文献