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Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach

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Healthcare Analytics 2022年 2卷 100030-100030页

作者： Patrick-Inezi, Faith S. Emori, Wilfred Louis, Hitler Apebende, Chioma G. Agwamba, Ernest C. Unimuke, Tomsmith O. Wei, Kun Cheng, Chun-Ru Bassey, Victoria M. Egemonye, ThankGod C. Idante, Precious S. Ekeng-ita, Emmanuel I. Agwupuye, John A. Computational and Bio-Simulation Research Group University of Calabar Calabar Nigeria Department of Pure and Applied Chemistry Faculty of Physical Sciences University of Calabar Calabar Nigeria College of Chemical Engineering Institute of Pharmaceutical Engineering Technology and Application Key Laboratory of Green Chemistry of Sichuan Institutes of Higher Education Sichuan University of Science & Engineering Sichuan Zigong 643000 China School of Materials Science and Engineering Sichuan University of Science and Engineering Sichuan Zigong 643000 China Key Laboratory of Material Corrosion and Protection of Sichuan Province Sichuan Zigong 643000 China

This study was carried out to evaluate the spectroscopic, molecular properties, and in silico biological assessment of 2-Hydroxyl-5-Nitrobenzaldehyde (NSA) characterized by FT-IR, UV, NMR spectral, and first-principle density functional theory (DFT). The optimized molecular geometry, the vibrational wavenumbers, and infrared intensities activities were calculated by using the density functional theory (DFT) B3LYP method with a 6–311++G(d,p) basis set. The detailed interpretation of the vibrational spectra was assigned by VEDA program. The results of NBO analysis show that LP(3)O₁₂ and LP(2)O₁₃ bonding orbitals participated as donors and the π*N₁₀–O₁₁ and π*C₂–C₃ antibonding orbitals as acceptors in all the four phases understudy with occupancies in the range of 1.45453, 1.85287 leading to the stabilization energy of 160.60 and, 30.55 kcal/mol, which results in intramolecular charge transfer leading to the stabilization of the molecule. Moreover, Drug likeness properties of NSA are predicted. The predicted ADMET properties showed high gastrointestinal absorption, does not permeant the brain–blood barrier, nor any Cytochrome P450 inhibition (1A2, 2C19, 2C9, 2DA, 3A4, and 3A4) without violating any of the Lipinski rules. The result from the molecular docking showed that NSA has the highest negative mean binding affinity of −5.71 kcal/mol, followed by CFN and EDE which are approximately equal at −5.176 and −5.004 kcal/mol respectively and added to a more significant hydrogen bond with amino acids residues of the selected receptor proteins. Therefore, it could be said that NSA is a potential analeptic agent. © 2022 The Author(s)

关键词： Analeptic DFT Molecular-docking Nitro-benzaldehyde Respiratory stimulant

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Sparsity-Aware Robust Normalized Subband Adaptive Filtering algorithms based on Alternating Optimization

arXiv

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arXiv 2022年

作者： Yu, Yi Huang, Zongxin He, Hongsen Zakharov, Yuriy de Lamare, Rodrigo C. School of Information Engineering Robot Technology Used for Special Environment Key Laboratory of Sichuan Province Southwest University of Science and Technology Mianyang621010 China The Department of Electronics University of York YorkYO10 5DD United Kingdom CETUC PUC-Rio Rio de Janeiro22451-900 Brazil

This paper proposes a unified sparsity-aware robust normalized subband adaptive filtering (SA-RNSAF) algorithm for identification of sparse systems under impulsive noise. The proposed SA-RNSAF algorithm generalizes different algorithms by defining the robust criterion and sparsity-aware penalty. Furthermore, by alternating optimization of the parameters (AOP) of the algorithm, including the step-size and the sparsity penalty weight, we develop the AOP-SA-RNSAF algorithm, which not only exhibits fast convergence but also obtains low steady-state misadjustment for sparse systems. Simulations in various noise scenarios have verified that the proposed AOP-SA-RNSAF algorithm outperforms existing techniques. Copyright © 2022, The Authors. All rights reserved.

关键词： Impulse noise

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Ir/Pt Modified Ti/Sno2+Ruo2 Electrode: Preparation and Highly Efficient Electrocatalytic Degradation of Tetrahydrofurfuryl Alcohol

SSRN

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SSRN 2022年

作者： Zhao, Maojie Yang, Peilin Liao, Lei Tang, Weishan Wang, Yuan Xiao, Feng He, Ping Deng, Hongquan Zhang, Faming Jia, Bin Bian, Liang School of Materials and Chemistry Southwest University of Science and Technology Mianyang621010 China International Science and Technology Cooperation Laboratory of Micro-nanoparticle Application Research Southwest University of Science and Technology Mianyang621010 China Sichuan Tafel Environmental Technology Co. Ltd Mianyang621010 China Key Laboratory of Shock and Vibration of Engineering Materials and Structure of Sichuan Province Southwest University of Science and Technology Mianyang621010 China School of Environment and Resource Southwest University of Science and Technology Mianyang621010 China Key Laboratory of Solid Waste Treatment and Resource Recycle Southwest University of Science and Technology Mianyang621010 China

As a potentially exceedingly hazardous chemical pollutant, tetrahydrofurfuryl alcohol wastewater, so far there is no literature on degradation of related wastewater. In this work, we have constructed a novel Ir/Pt modified Ti/SnO2+RuO2 electrode as anode for the efficient electrocatalytic degradation of tetrahydrofurfuryl alcohol (THFA) wastewater. Scanning electron microscopy and X-ray diffraction are used to investigate the morphology, surface appearance and compositions of Ir/Pt modified Ti/SnO2+RuO2electrode. The experimental results show that the prepared Ir/Pt modified Ti/SnO2+RuO2 electrode possesses excellent catalytic activity and electrochemical stability. The effects on the removal rate are investigated through three parameters: pH, electrolyte concentration and current density. The optimal degradation conditions of THFA (electrolyte concentration of 5 g L-1, pH 5 and current density of 24 mA cm-2) are obtained after optimizing the terms by single-factor experiments. After 4 h, the highest chemical oxygen demand removal rate of THFA is 60.52% under optimal conditions. In addition, the intermediates of tetrahydrofurfuryl alcohol degradation are analyzed by LC-MS and the reaction pathways are proposed. Finally, kinetic analysis shows that electrocatalytic degradation of THFA follows the first-order kinetic law. This study opens an evolutive direction for the degradation of tetrahydrofurfuryl alcohol wastewater. © 2022, The Authors. All rights reserved.

关键词： Tin compounds

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Manipulator Control Method Based on Deep Reinforcement Learning

Manipulator Control Method Based on Deep Reinforcement Learn...

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Chinese Control and Decision Conference, CCDC

作者： Rui Zeng Manlu Liu Junjun Zhang Xinmao Li Qijie Zhou Yuanchen Jiang Special Environment Robot Technology Key Laboratory of Sichuan Province Southwest University of Science and Technology Mianyang

ISBN: (数字)9781728158556

ISBN: (纸本)9781728158563

robotic arm have transformed the manufacturing industry and have been used for scientific exploration in human inaccessible environments. The existing manipulator control methods based on deep reinforcement learning usually discretize the action space or consider the planar manipulator, which results in great limitations of the tasks that the manipulator can accomplish complete. In this paper, we propose a control method based on the Deep Deterministic Policy Gradient (DDPG) algorithm for the 6 degree-of-freedom manipulator that reach the object position in three-dimensional space. This paper designs two types of reward functions, and introduces the manipulability index into the algorithm. The manipulability index evaluates the flexibility of the robotic arm in the work space, which is referenced by the algorithm to optimize the joint pose of the robotic arm to reach the object position. By building a simulation platform to compare the algorithms based on two reward functions, the effectiveness of the DDPG algorithm is verified, and the 6 degree-of-freedom manipulator can reach the object position with more flexible posture based on the DDPG algorithm with manipulability index.

关键词： Manipulators Task analysis Aerospace electronics Indexes Learning (artificial intelligence) Service robots

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Strain engineering on electrochemical performance sensing of uric acid based on two-dimensional Co 3 O 4 nanosheets

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Sensors and Actuators B: Chemical 2025年 442卷

作者： He Liu Feng Lin Xuejun Zheng Hui Dong School of Mechanical Engineering and Mechanics Engineering Research Center of Complex Tracks Processing Technology and Equipment of MoE Xiangtan University Xiangtan 411105 China Key Laboratory of Welding Robot and Application Technology of Hunan Province Xiangtan University Xiangtan 411105 China

Two-dimensional (2D) nanostructured semiconductors with abundant active sites and specific surface area are promising non-precious metal catalysts for flexible electrochemical biosensors. Here, we reported the cost-effective and high-performance strain electrocatalytic uric acid (UA) sensors based on 2D Co 3 O 4 nanosheets prepared by a simple hydrothermal method. The corresponding electrocatalytic efficiencies for UA were modulated by tensile and compressive strains. Moreover, density functional theory (DFT) calculations were performed to reveal the corresponding mechanisms from the atomic scale. The prepared UA strain sensor exhibits a wide detection concentration with a linear range from 6 μM to 5 mM and a low detection limit of ∼6 μM. The induced compressive strain of −1.5 % in the 2D Co 3 O 4 nanosheet significantly increases the sensitivity by 58.4 % and decreases the charge transfer impedance by 29.7 % of UA, while the tensile strain of + 1.5 % decreases the sensitivity by 52.4 % and increases the charge transfer impedance by 44.7 % of UA compared to those under zero strain. From DFT calculation, the corresponding compressive strain of −1.5 % decreases the spin-up band gap by 23.9 % and the spin-down band gap by 24.6 % and the tensile strain of + 1.5 % leads to the increase of 30.2 % in the spin-up band gap and 48.4 % in the spin-down band gap as to those of intrinsic zero strain. The decrease in bandgap leads to an increase in the electron transport rate, thus increasing the sensor sensitivity. Our research provides guidance on the design of low-cost and mass-producible 2D materials integrated into wearable high-performance electrocatalytic sensors.

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First-principles study on influences of surface and thickness on magnetic and ferroelectric properties of quasi-two-dimensional BaTiO3 (001) ultrathin film doped with Ni at Ti site

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Surfaces and Interfaces 2025年 69卷

作者： Gao, Haigen Hu, Chaofan School of Mathematics and Computers Panzhihua University 617000 China Solar Energy Integration Technology Popularization and Application Key Laboratory of Sichuan Province 617000 China School of Electrical and Information Engineering Panzhihua University 617000 China

The magnetic and ferroelectric behavior of quasi-two-dimensional BaTiO3 (001) ultrathin films with Ni substituting the Ti site is influenced by surface termination and film thickness. No magnetic signal is observed when the surface is terminated with Ba and O atoms, whereas the total magnetic moment initially increases and then fluctuates around ∼1.95 μB with increasing thickness in the case of a TiO2- terminated surface. Here, the distance from the Ni atom to the top surface is one unit cell. In contrast, when Ni replaces the Ti site at the surface, the total magnetic moment remains nearly constant regardless of thickness. Meanwhile, the closure domain disappears as the delicate equilibrium between cations and anions is broken, causing all spontaneous polarization to align along the [001] direction. The spontaneous polarization formed by Ni at the surface and O decreases as thickness increases, whereas the polarization associated with Ni in the bulk of the crystal is approximately zero. Furthermore, the spontaneous polarization becomes tunable when the magnetic moment is constrained along the [100] direction, indicating magnetoelectric coupling. The corresponding coupling coefficient is as high as ∼3.0 V/cmOe, comparable to that of multiferroic composites. Clearly, our study indicates that Ni-doped quasi-two-dimensional BaTiO3 001) is a promising candidate for single-phase multiferroics. © 2025

关键词： First-principles Magnetic and ferroelectric behavior Magnetoelectric coupling Surface and thickness

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Synergistic Effect between Montmorillonite and Imidazolium-Functionalized Carboxylate-Based Polyelectrolyte for Enhancing the Removal of Methylene Blue

SSRN

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SSRN 2023年

作者： He, Yang Li, Jing Liu, Chunyan Zhao, Liang Wang, Zhaoxiang Yang, Jingyi Zhou, Lihua Gou, Shaohua Safety Environment and Technology Supervision Research Institute PetroChina Southwest Oil and Gasfield Company Chengdu610095 China Department of Quality Safety and Environment PetroChina Southwest Oil and Gas Field Company Chengdu610056 China Sichuan Engineering Technology Research Center of Basalt Fiber Composites Development and Application School of New Energy and Materials Southwest Petroleum University Chengdu610500 China The Center of Functional Materials for Working Fluids of Oil and Gas Field Sichuan Provincial Engineering Research Center of Advanced Materials Manufacturing Technology for Shale Gas High-efficient Exploitation Southwest Petroleum University Chengdu610500 China Oil & Gas Field Applied Chemistry Key Laboratory of Sichuan Province State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum University Chengdu610500 China

The composite of montmorillonite (Mt) and novel imidazolium-functionalized carboxylate-based polyelectrolyte (P(NaAA/VIC)) was formed through the bridging of zwitterionic groups, enabling efficient and rapid removal of the industrial cationic dye methylene blue (MB) from aqueous solution. The removal rate of pure P(NaAA/VIC) for MB was difficult to reach 90%. While the P(NaAA/VIC)/Mt composites achieved the removal rate of more than 95%. The substantial improvements of adsorption properties were attributed to the formation of larger adsorbed aggregates, facilitating easy separation. Importantly, Mt laminae, as a rigid structure, could effectively prevent molecular chain of polyelectrolyte curling due to electrostatic shielding after adsorption. The adsorption efficiency was enhanced due to the sufficient effect of adsorption sites. The systematic investigation of adsorption behavior revealed that the process was a spontaneous exothermic process, conforming to the pseudo-second-order kinetic model, in which the adsorption was monolayer coverage. The adsorption process was primarily driven by electrostatic interactions, as evidenced by FT-IR and zeta potential investigation. The maximum adsorption capacity of composite (80 wt% P(NaAA/VIC) and 20 wt% Mt) is increased by about 20% compared with pure P(NaAA/VIC), producing less waste sludge, which demonstrates the enormous potential in the treatment of dye wastewater. © 2023, The Authors. All rights reserved.

关键词： Polyelectrolytes

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Study of Robust Sparsity-Aware RLS algorithms with Jointly-Optimized Parameters for Impulsive Noise Environments

arXiv

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arXiv 2022年

作者： Yu, Yi Lu, Lu Zakharov, Yuriy de Lamare, Rodrigo C. Chen, Badong School of Information Engineering Robot Technology Used for Special Environment Key Laboratory of Sichuan Province Southwest University of Science and Technology Mianyang621010 China School of Electronics and Information Engineering Sichuan University Chengdu610065 China The Department of Electronics University of York YorkYO10 5DD United Kingdom CETUC PUC-Rio Rio de Janeiro22451-900 Brazil Institute of Artificial Intelligence and Robotics Xi'an Jiaotong University Shaanxi Province Xi'An710049 China

This paper proposes a unified sparsity-aware robust recursive least-squares RLS (S-RRLS) algorithm for the identification of sparse systems under impulsive noise. The proposed algorithm generalizes multiple algorithms only by replacing the specified criterion of robustness and sparsity-aware penalty. Furthermore, by jointly optimizing the forgetting factor and the sparsity penalty parameter, we develop the jointly-optimized S-RRLS (JO-S-RRLS) algorithm, which not only exhibits low misadjustment but also can track well sudden changes of a sparse system. Simulations in impulsive noise scenarios demonstrate that the proposed S-RRLS and JO-S-RRLS algorithms outperform existing techniques. Copyright © 2022, The Authors. All rights reserved.

关键词： Impulse noise

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H∞ control for a semi-active scissors linkage seat suspension with magnetorheological damper

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Journal of Intelligent Material Systems and Structures 2019年第5期30卷 708-721页

作者： Du, Xiu-Mei Yu, Miao Fu, Jie Peng, You-Xiang Shi, Hui-Feng Zhang, Hua Key Laboratory for Optoelectronic Technology and Systems Ministry of Education College of Optoelectronic Engineering Chongqing University Chongqing China Robot Technology Used for Special Environment Key Laboratory of Sichuan Province School of Information Engineering Southwest University of Science and Technology Mianyang China

In this article, a robust state-feedback H∞ control for semi-active scissors linkage seat suspension with magnetorheological damper is investigated to reduce low-frequency and high-amplitude vibration, leading to health disorders in drivers or passengers. First, the stiffness and damping characteristics of the semi-active scissors linkage seat suspension are analyzed and a simplified model of the semi-active scissors linkage seat suspension is introduced. Then, the forward and inverse models of magnetorheological damper are described by the neural network method. Furthermore, the robust state-feedback H∞ control is established by considering the system uncertainties. The proposed approach is finally validated by experiment on a test rig under different sinusoidal excitations and load masses. Experimental results show that the human vibration is reduced up to 47.66% compared with the uncontrolled system. © The Author(s) 2018.

关键词： State feedback

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Cramér–Rao Lower Bound of adaptive filtering algorithms for acoustic echo cancellation

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Signal Processing 2026年 238卷

作者： Zongsheng Zheng Ziyuan Shao Yi Yu Lu Lu Shilin Gao College of Electrical Engineering Sichuan University Chengdu 610065 China School of Information and Control Engineering Robot Technology Used for Special Environment Key Laboratory of Sichuan Province Southwest University of Science and Technology Mianyang 621010 China College of Electronics and Information Engineering Sichuan University Chengdu 610065 China

Numerous adaptive filtering algorithms have been proposed for acoustic echo cancellation. However, whether the performance of the algorithms approaches the optimal performance or if there has been intentionally overstated remains challenging to evaluate. Fortunately, the Cramér–Rao Lower Bound (CRLB) provides a theoretical minimum variance for any unbiased estimator under given observational data and statistical models. This paper derives the CRLB of adaptive filtering algorithms for acoustic echo cancellation (AEC), in which the generalized Gaussian distribution (GGD) is utilized to model the Gaussian/non-Gaussian background noises. To accelerate the CRLB calculation process, the recursive resolution of the CRLB is presented by using the matrix inversion lemma, and the computational complexity is also analyzed. The derivation results indicate that CRLB for AEC model depends on the acoustic input (i.e., speaker’s voice) and the statistical properties of GGD noise but is unaffected by the channel sparsity. The CRLB derived in this paper can serve as a benchmark to evaluate whether the performance of the adaptive filtering algorithms is optimal and to exclude some adaptive filtering algorithms that deliberately exaggerate their performance.

关键词： Acoustic echo cancellation (AEC) Cramér–Rao Lower Bound (CRLB) Generalized Gaussian distribution (GGD) Adaptive filtering algorithms

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