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101.
Tai-ran Wang Jian-cong Li Wu Shu Su-lei Hu Run-hai Ouyang Wei-xue Li 《化学物理学报(中文版)》2020,33(6):703-711
Over the last few years, machine learning is gradually becoming an essential approach for the investigation of heterogeneous catalysis. As one of the important catalysts, binary alloys have attracted extensive attention for the screening of bifunctional catalysts. Here we present a holistic framework for machine learning approach to rapidly predict adsorption energies on the surfaces of metals and binary alloys. We evaluate different machine-learning methods to understand their applicability to the problem and combine a tree-ensemble method with a compressed-sensing method to construct decision trees for about 60000 adsorption data. Compared to linear scaling relations, our approach enables to make more accurate predictions lowering predictive root-mean-square error by a factor of two and more general to predict adsorption energies of various adsorbates on thousands of binary alloys surfaces, thus paving the way for the discovery of novel bimetallic catalysts. 相似文献
102.
Yang Wu Qing Ma Xiangrong Song Yu Zheng Wen Ren Jinkun Zhang Liang Ouyang Fengbo Wu Gu He 《Journal of polymer science. Part A, Polymer chemistry》2012,50(21):4532-4537
A novel amphiphilic poly(ethylene glycol)‐block‐poly(γ‐cholesterol‐L ‐glutamate) (mPEG–PCHLG) diblock copolymer has been synthesized. The mPEG–PCHLG copolymer has good biocompatibility and low toxicity. The mPEG–PCHLG copolymers could aggregate into nanoparticles with PCHLG blocks as the hydrophobic core and PEG blocks as the hydrophilic shell through emulsion solvent evaporation method. The copolymers were characterized by nuclear magnetic resonance spectroscopy, mass spectrum, Fourier transform infrared spectroscopy, and gel permeation chromatography. The particle sizes, size distributions, and zeta potentials of nanoparticles can also be determined by dynamic light scattering and transmission electron microscopy. This work provides a new and facile approach to prepare amphiphilic block copolymer nanoparticles with controllable performances. This novel copolymer may have potential applications in drug delivery and bioimaging applications.© 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012 相似文献
103.
It is a very complex and time-consuming process to simulate the nuclear reactor neutron spectrum from the reactor core to the export channel by applying a Monte Carlo program. This paper presents a new method to calculate the neutron spectrum by using the convolution technique which considers the channel transportation as a linear system and the transportation scattering as the response function. It also applies Monte Carlo Neutron and Photon Transport Code (MCNP) to simulate the response function numerically. With the application of convolution technique to calculate the spectrum distribution from the core to the channel, the process is then much more convenient only with the simple numerical integral numeration. This saves computer time and reduces some trouble in re-writing of the MCNP program. 相似文献
104.
A subexcitable medium of Belousov-Zhabotinsky (BZ) reaction subjected to external Gaussian white noise is studied in experiments and numerical simulations. We observe that at an optimal level of noise the wave sources of excited traveling waves become synchronous, as though there exists a long distance spatial correlation. The synchronous behavior fades if the noise level becomes larger or smaller. Numerical simulations confirm the experimental findings, and point out that the best synchronous behavior takes place when the signal-to-noise ratio of waves becomes largest. 相似文献
105.
Fundamental theory presented in Part (I)[8] is used to analyze anisotropic plane stress problems. First we construct the generalized variational principle to enter Hamiltonian
system and get Hamiltonian differential operator matrix; then we solve eigen problem; finally, we present the process of obtaining
analytical solutions and semi-analytical solutions for anisotropic plane stress problems on rectangular area. 相似文献
106.
We observe N:(N-1)(N>/=2) frequency-locking phenomena of propagating wave fronts when increasing the light intensity in a spatially extended system. The experiments were carried out using the light-sensitive form of the Belousov-Zhabotinsky reaction with Ru(bpy)(2+)3 as a catalyst. By constructing a mapping function, the characteristic devil's staircase can be reproduced when plotting wave period versus light intensity, in agreement with the experimental data. 相似文献
107.
A new type of meandering spiral pattern, in which the dense waves form groups while the sparse waves keep evenly spaced, is observed in a spatial open reactor using a ferroin-catalyzed Belousov-Zhabotinsky reaction. Such a phenomenon is related to both the Doppler effect of a meandering spiral and the oscillatory dispersion relation of the system. Simulation in the two-dimensional Oregonator reaction-diffusion model with an oscillatory dispersion relation gives very similar results. 相似文献
108.
Gologan B Takáts Z Alvarez J Wiseman JM Talaty N Ouyang Z Cooks RG 《Journal of the American Society for Mass Spectrometry》2004,15(12):1874-1884
Protein ions, after mass spectrometric separation, can be soft-landed into liquid surfaces with preservation of their native structures. Retention of biological activity is strongly favored in glycerol-based surfaces but not in self-assembled monolayer solid surfaces. Soft-landing efficiency for multiply-charged hexokinase ions was found to be some four times higher for a glycerol/fructose liquid surface than for a fluorinated self-assembled monolayer surface. Soft-landing into liquid surfaces is also shown to allow (1) protein purification, (2) on-surface identification of the soft-landed material using MALDI, and (3) protein identification by in-surface tryptic digestion. Pure lysozyme was successfully isolated from different mixtures including an oxidized, partially decomposed batch of the protein and a partial tryptic digest. Liquid glycerol/carbohydrate mixtures could be used directly to record MALDI spectra on the soft-landed compounds provided they were fortified in advance with traditional MALDI matrices such as p-nitroaniline and alpha-cyano-4-hydroxycinnamic acid. Various proteins were soft-landed and detected on-target using these types of liquid surface. Soft-landing of multiply-charged lysozyme ions onto fluorinated self-assembled monolayer surfaces was found to occur with a limited amount of neutralization, and trapped multiply-charged ions could be desorbed from the surface by laser desorption. Initial data is shown for a new approach to protein identification that combines top-down and bottom-up approaches by utilizing protein ion soft-landing from a protein mixture, followed by tryptic digestion of the landed material and detection of characteristic tryptic fragments by MALDI. 相似文献
109.
Design and performance evaluation of an ultrasonic motor was discussed in [Wen et al., Thin-disc piezoelectric ultrasonic motor. Part I: design and performance evaluation, Ultrasonics]. Higher precision position control of piezoceramic ultrasonic motor depends on mechanical design and servo control of a very precise and adequate metrology. This paper proposes the design of a driving circuit and controller to deal with non-linearities behavior in the model of piezoceramic-driving ultrasonic motor. The performance of the driver and the effectiveness of the proposed controller are demonstrated by command inputs of sinusoidal and step signals. For comparison purpose, the ultrasonic motor is controlled using two methods: i.e., proportional-integral-derivative (PID) and sliding-mode control (SMC). It was proven that SMC would compensate automatically for unmodeled behaviors such as piezoceramic non-linearities and mechanical stick-slip phenomena. Furthermore, SMC scheme has been successfully applied to position tracking to demonstrate the excellent robust performance in noise rejection. 相似文献
110.
Yong Ouyang 《Proceedings of the American Mathematical Society》2003,131(12):3703-3709
We consider the deformation of the complex structure of . We show that a harmonic deformation on equipped with the Fubini-Study metric is trivial if its supernorm is appropriately small.