Electro-assisted Molecular Assembly Giving Atomic-Scale Catalytic Active-Site Detection

The artificially accurate design of nonmetal electrocatalysts’ active site has been a huge challenge because no pure active species with the specific structure could be strictly controlled by traditional synthetic methods. Species with a multiconfiguration in the catalyst hinder identification of the active site and the subsequent comprehension of the reaction mechanism. We have developed a novel electro-assisted molecular assembly strategy to obtain a pure pentagon ring on perfect graphene avoiding other reconstructed structures. More importantly, the active atom was confirmed by the subtle passivation process as the topmost carbon atom. Recognition of the carbon-defect electrocatalysis reaction mechanism was first downsized to the single-atom scale from the experimental perspective. It is expected that this innovative electro-assisted molecular assembly strategy could be extensively applied in the active structure-controlled synthesis of nonmetal electrocatalysts and verification of the exact active atom.     

The Role of Radical Bridges in Polynuclear Single-Molecule Magnets

Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.     

Synthesis and optical properties of new chalcones containing 4-[bis(2-hydroxyethyl)amino]phenyl fragment

New chalcones with 4-[bis(2-hydroxyethyl)amino] phenyl fragment were obtained from 4-[bis(2-acetoxyethyl) amino]- benzaldehyde by the Claisen–Schmidt reaction. From their UV-VIS absorption and emission spectra, optical band gap values were calculated based on the Stokes shifts as well as the molar absorption coefficients and fluorescence quantum yields were estimated. The dependence of the absorption and emission maxima on solvent polarity and pH was evaluated.     

基于MOF (Cu)@biochar气凝胶的制备及其在缓释氮肥上的应用

以羧甲基纤维素(CMC)、明胶和MOF(Cu)@biochar为原料,采用简单有效的冷冻干燥方法制备了(CMC/Gelatin/MOF(Cu)@biochar)杂化气凝胶,并用傅里叶变换红外光谱(FT-IR)、热重分析(TG)、X射线粉末衍射(XRD)、扫描电镜(SEM)和X射线光电子能谱(XPS)技术对其进行了表征;研究了MOF(Cu)@biochar含量、pH和不同的盐水溶液对杂化气凝胶溶胀行为的影响;以该气凝胶负载氯化铵,制备了一种新型缓释肥料(SRF),并研究了含2%(wt)SRF的沙性土壤的保水能力;SRF在土壤中第30天的累积释放率为79.4%;肥料在土壤中释放符合非Fickian扩散和阳离子交换的协同作用机理。     

Well-posedness of two pseudo-parabolic problems for electrical conduction in heterogeneous media

We prove a well-posedness result for two pseudo-parabolic problems, which can be seen as two models for the same electrical conduction phenomenon in heterogeneous media, neglecting the magnetic field. One of the problems is the concentration limit of the other one, when the thickness of the dielectric inclusions goes to zero. The concentrated problem involves a transmission condition through interfaces, which is mediated by a suitable Laplace-Beltrami type equation.     

Bifurcation analysis of visual angle model with anticipated time and stabilizing driving behavior

In the light of the visual angle model (VAM), an improved car-following model considering driver's visual angle, anticipated time and stabilizing driving behavior is proposed so as to investigate how the driver's behavior factors affect the stability of the traffic flow. Based on the model, linear stability analysis is performed together with bifurcation analysis, whose corresponding stability condition is highly fit to the results of the linear analysis. Furthermore, the time-dependent Ginzburg-Landau (TDGL) equation and the modified Korteweg-de Vries (mKdV) equation are derived by nonlinear analysis, and we obtain the relationship of the two equations through the comparison. Finally, parameter calibration and numerical simulation are conducted to verify the validity of the theoretical analysis, whose results are highly consistent with the theoretical analysis.     

Chemical bonding in representative astrophysically relevant neutral,cation, and anion HCnH chains

Most existing studies assign a polyynic and cumulenic character of chemical bonding in carbon-based chains relying on values of the bond lengths. Building on our recent work, in this paper we add further evidence on the limitations of such an analysis and demonstrate the significant insight gained via natural bond analysis. Presently reported results include atomic charges, natural bond order and valence indices obtained from ab initio computations for representative members of the astrophysically relevant neutral and charged HC_2k/2k+1H chain family. They unravel a series of counter-intuitive aspects and/or help naive intuition in properly understanding microscopic processes, e.g., electron removal from or electron attachment to a neutral chain. Demonstrating that the Wiberg indices adequately quantify the chemical bonding structure of the HC_2k/2k+1H chains—while the often heavily advertised Mayer indices do not—represents an important message conveyed by the present study.     

Optimization of Transducer Location for Novel Non-Intrusive Methodologies of Diagnosis in Diesel Engines

The health monitoring has been studied to ensure integrity of design of engine structure by detection, quantification, and prediction of damages. Early detection of faults may allow the downtime of maintenance to be rescheduled, thus preventing sudden shutdown of machines. In cylinder pressure developed, vibrations and noise emissions data provide a rich source of information about condition of engines. Monitoring of vibrations and noise emissions are novel non-intrusive methodologies for which positioning of various transducers are important issue. The presented work shows applicability of these diagnosis methodologies adopted in case of diesel engines. The effects of changing various fuel injection parameters was analyzed. Scope of using non-intrusive technique has been analyzed by changing locations of microphone. Novelty of this worklies in exploring signal processing methods for various locations around the engine test set up. Various frequency ranges of contributing noise and vibration sources were identified. Time-Frequency analysis showed the onset of various cyclic. Based on the identification of various frequency bands, it is possible to device suitable filters in order to extract more information.     

Pattern transition and regulation in a subthalamopallidal network under electromagnetic effect

Although the significant roles of magnetic induction and electromagnetic radiation in the neural system have been widely studied, their influence on Parkinson's disease (PD) has yet to be well explored. By virtue of the magnetic flux variable, this paper studies the transition of firing patterns induced by magnetic induction and the regulation effect of external magnetic radiation on the firing activities of the subthalamopallidal network in basal ganglia. We find: (i) The network reproduces five typical waveforms corresponding to the severity of symptoms: weak cluster, episodic, continuous cluster, episodic, and continuous wave. (ii) Magnetic induction is a double-edged sword for the treatment of PD. Although the increase of magnetic coefficient may lead the physiological firing activity to transfer to pathological firing activity, it also can regulate the pathological intensity firing activity with excessive β-band power transferring to the physiological firing pattern with weak β-band power. (iii) External magnetic radiation could inhibit continuous tremulous firing and β-band power of subthalamic nucleus (STN), which means the severity of symptoms weakened. Especially, the bi-parameter plane of the regulation region shows that a short pulse period of magnetic radiation and a medium level of pulse percentage can well regulate pathological oscillation. This work helps to understand the firing activity of the subthalamopallidal network under electromagnetic effect. It may also provide insights into the mechanisms behind the electromagnetic therapy of PD-related firing activity.