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(Q)SAR modelling of nanomaterial toxicity:A critical review

Particuology 2015年第4期13卷 1-19页

作者： Ceyda Oksel cai y.ma Jing J.Liu Terry Wilkins Xue Z.Wang Institute of Particle Science and Engineering School of Chemical and Process EngineeringUniversity of Leeds School of Chemistry and Chemical Engineering South China University of Technology

There is increasing recognition that some nanomaterials may pose a risk to human health and the environment. Moreover, the industrial use of the novel engineered nanomaterials （ENMs） increases at a higher rate than data generation for hazard assessment; consequently, many of them remain untested. The large number of nanomaterials and their variants （e.g., different sizes and coatings） requiring testing and the ethical pressure towards nonanimal testing means that in a first instance, expensive animal bioassays are precluded, and the use of（quantitative） structure-activity relationships （（Q）SARs） models as an alter- native source of （screening） hazard information should be explored. （Q）SAR modelling can be applied to contribute towards filling important knowledge gaps by.making best use of existing data, prioritizing the physicochemical parameters driving toxicity, and providing practical solutions for the risk assessment problems caused by the diversity of ENMs. This paper covers the core components required for successful application of （Q）SAR methods to ENM toxicity prediction, summarizes the published nano-（Q）SAR studies, and outlines the challenges ahead for nano-（Q）SAR modelling. It provides a critical review of （1） the present availability of ENM characterization/toxicity data, （2） the characterization of nanostructures that meet the requirements for （Q）SAR analysis, （3） published nano-（Q）SAR studies and their limitations, （4） in silico tools for （Q）SAR screening of nanotoxicity, and （5） prospective directions for the development of nano-（Q）SAR models.

关键词： Nanomaterial toxicity Nanotoxicology QSAR NanoSAR In silico toxicity prediction

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Imaging protein crystal growth behaviour in batch cooling crystallisation

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Chinese Journal of Chemical Engineering 2016年第1期24卷 101-108页

作者： Jing J.Liu cai y.ma Xue Z.Wang School of Chemistry and Chemical Engineering South China University of Technology Institute of Particle Science and Engineering School of Chemical and Process Engineering University of Leeds

The temporal and spatial growth behaviour of protein crystals, subject to different cooling strategies in protein crystallisation was investigated. Although the impact of temperature and cooling rate on crystal growth of small molecules was well documented, much less has been reported on their impact on the crystallisation of proteins. In this paper, an experimental set-up is configured to carry out such a study which involves an automatic temperature controlled hot-stage crystalliser fitted with a real-time imaging system. Linbro parallel crystallisation experiments(24-well plate) were also conducted to find the suitable initial conditions to be used in the hot-stage crystallisation experiments, including the initial concentration of HEW lysozyme solutions, precipitate concentration and pH value. It was observed that fast cooling rates at the early stage led to precipitates while slow cooling rates produced crystal nuclei, and very slow cooling rates, much smaller than for small molecules are critical to the growth of the nuclei and the crystals to a desired shape. The interesting results provide valuable insight as well as experimental proof of the feasibility and effectiveness of cooling as a means for achieving controlled protein crystallisation, compared with the evaporation approach which was widely used to grow single large crystals for X-ray diffraction study. Since cooling rate control can be easily achieved and has good repeatability, it suggests that large-scale production of protein crystals can be effectively achieved by.manipulating cooling rates.

关键词： Hot-stage reactor On-line imaging of crystal growth Hen-Egg-White lysozyme cooling crystallisation Protein crystallisation Real-time in-process imaging

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Life-Cycle Bearing Capacity for Pre-Stressed T-beams Based on Full-Scale Destructive Test

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Structural Durability & Health Monitoring 2025年第1期19卷 145-166页

作者： yushan ye Tao Gao Liankun Wang Junjie ma yingchun cai Heng Liu Xiaoge Liu China Construction Seventh Engineering Division Corp. Ltd.Zhengzhou450004China School of Water Conservancy and Transportation Zhengzhou UniversityZhengzhou450001China

To investigate the evolution of load-bearing characteristics of pre-stressed beams throughout their service life and to provide a basis for accurately assessing the actual working state of damaged pre-stressed concrete T-beams,destructive tests were conducted on full-scale pre-stressed concrete *** on the measurement and ana-lysis of beam deﬂection,strain,and crack development under various loading levels during the research tests,combined with the veriﬁcation coefﬁcient indicators speciﬁed in the codes,the veriﬁcation coefﬁcients of bridges at different stages of damage can be *** results indicate that the T-beams experience complete,incom-plete linear,and non-linear stages during the destructive test *** the complete linear elastic stage,both the deﬂection and bottom strain veriﬁcation coefﬁcients comply with the speciﬁcations,indicating a good structural load-bearing capacity no longer adheres to the code’s *** the non-linear stage,both coefﬁcients exhi-bit a sharp increase,resulting in a further decrease in the structure’s load-bearing *** to the pro-visions of the current code,the beam can be in the incomplete linear stage when both values fall within the code’s speciﬁed *** strain veriﬁcation coefﬁcient sourced from the compression zone at the bottom of theﬂange is not recommended for assessing the bridge’s load-bearing capacity.

关键词： Pre-stressed T-beams whole process destructive test bearing capacity veriﬁcation coefﬁcient

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Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution

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Journal of Energy Chemistry 2025年第1期100卷 226-233页

作者： Jingfang Zhang Danyang Wu Linke cai youluan Lu Fanpeng Cheng Lijuan Shi Qun yi yao Liu yi Huang Key Laboratory of Green Chemical Engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Hubei Key Laboratory of Novel Reactor and Green Chemical Technology School of Chemical Engineering & Pharmacy Wuhan Institute of Technology Key Laboratory of Pesticide & Chemical Biology of Ministry of Education Engineering Research Center of Photoenergy Utilization for Pollution Control and Carbon Reduction of Ministry of Education College of Chemistry Central China Normal University College of materials Science and Engineering Fuzhou University

Transition metal-based nanomaterials have emerged as promising electrocatalysts for oxygen evolution reaction（OER）. Considerable research efforts have shown that self-reconstruction occurs on these nanomaterials under operating conditions of OER process. However, most of them undergo incomplete reconstruction with limited thickness of reconstruction layer, leading to low component utilization and arduous exploration of real catalytic mechanism. Herein, we identify the dynamic behaviors in complete reconstruction of Co-based complexes during OER. The hollow phytic acid（PA） cross-linked CoFe-based complex nanoboxes with porous nanowalls are designed because of their good electrolyte penetration and mass transport ability, in favor of the fast and complete reconstruction. A series of experiment characterizations demonstrate that the reconstruction process includes the fast substitution of PA by OH-to form Co（Fe）(OH)xand subsequent potential-driven oxidation to Co（Fe）OOH. The obtained CoFeOOH delivers a low overpotential of 290 mV at a current density of 10 ma cm-2and a long-term *** experiment results together with theory calculations reveal that the Fe incorporation can result in the electron rearrangement of reconstructed CoFeOOH and optimization of their electronic structure,accounting for the enhanced OER activity. The work provides new insights into complete reconstruction of metal-based complexes during OER and offers guidelines for rational design of high-performance electrocatalysts.

关键词： Complete reconstruction Co-based complex Precatalysts Oxygen evolution reaction

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A method for analyzing on-line video images of crystallization at high-solid concentrations

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Particuology 2008年第1期6卷 9-15页

作者： Jian Wan cai y. ma Xue Z. Wang Institute of Particle Science and Engineering School of Process Environmental and Materials Engineering University of Leeds Leeds LS2 9JT UK

Recent research has demonstrated that on-line video imaging is a very promising technique for monitoring crystallization processes. The bottleneck in applying the technique for real-time closed-loop control is considered as image analysis that needs to be robust, fast and able to handle varied image qualities due to temporal variations of operating conditions such as mixing and solid concentrations. Image analysis at highsolid concentrations turns out to be extremely challenging because crystals tend to overlap or attach to each other and the boundaries between the crystals are usually ambiguous. This paper presents an image segmentation algorithm that can effectively deal with images taken at high-solid concentrations. The method segments crystals attached to each other along the mostly related concave points on the contours of crystal blocks. The detailed procedure is introduced with application to crystallization of L-glutamic acid in a hot-stage reactor.

关键词： Crystallization High-solid concentrations Image processing Multi-scale segmentation Watershed segmentation Crystal size distribution

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Task-Space Tracking Control of Robotic manipulator Via Intermittent Controller

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Journal of Systems Science & Complexity 2022年第6期35卷 2248-2262页

作者： ma Mihua cai Jianping School of mathematics and Statistics Minnan Normal UniversityZhangzhou 363000China

An intermittent controller for robotic manipulator in task space was developed in this *** task space,for given a desired time-varying trajectory,the robot end-effector can track the desired target under the designed intermittent *** from most of the existing works on control of robotic manipulator,the intermittent control for robotic manipulator is discussed in task space instead of joint ***,the desired trajectory can be time-varying and not limited to *** a direct application,the authors implemented the proposed controller on tracking of a two-link robotic manipulator in task *** simulations demonstrate the effectiveness and feasibility of the proposed intermittent control strategy.

关键词： Intermittent controller robotic manipulator task-space tracking

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Measurement, modelling, and closed-loop control of crystal shape distribution： Literature review and future perspectives

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Particuology 2016年第3期14卷 1-18页

作者： cai y. ma Jing J. Liu Xue Z. Wang Institute of Particle Science and Engineering School of Chemical and Process Engineering University of Leeds Leeds 1.52 9JT United Kingdom School of Chemistry and Chemical Engineering South China University of Technology Guangzhou 510640 China

Crystal morphology is known to be of great importance to the end-use properties of crystal products, and to affect down-stream processing such as filtration and drying. However, it has been previously regarded as too challenging to achieve automatic closed-loop control. Previous work has focused on controlling the crystal size distribution, where the size of a crystal is often defined as the diameter of a sphere that has the same volume as the crystal. This paper reviews the new advances in morphological population balance models for modelling and simulating the crystal shape distribution （CShD）, measuring and estimating crystal facet growth kinetics, and two- and three-dimensional imaging for on-line characterisation of the crystal morphology and CShD. A framework is presented that integrates the various components to achieve the ultimate objective of model-based closed-loop control of the CShD. The knowledge gaps and challenges that require further research are also identified.

关键词： Crystal morphology Crystal shape distribution Morphological population balance mode3D process imaging Closed-loop control of crystal shapeCrystal facet growth kinetics

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Finite Symmetry Transformation Groups and Exact Solutions of Lax Integrable Systems

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Communications in Theoretical Physics 2005年第2X期44卷 193-196页

作者： ma Hong-cai Physics Department Shanghai Jiao Tong University Shanghai 200030 China Physics Department Ningbo University Ningbo 315211 China mathematics Department Donghua University Shanghai 200051 China

The general Lie point symmetry groups of the Nizhnik-Novikov-Vesselov (NNV) equation and the asymmetric NNV equation are given by a simple direct method with help of their weak Lax pairs.

关键词： Lax pairs symmetries exact solution symmetry groups

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Fabrication and oxidation resistance of mullite/yttrium silicate multilayer coatings on C/SiC composites

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Journal of Advanced Ceramics 2017年第4期6卷 360-367页

作者： Qingsong ma Lihui cai Science and Technology on Advanced Ceramic Fibers&Composites Laboratory National University of Defense TechnologyChangsha 410073China

A tri-layer coating of mullite/y_(2)Si_(2)O_(7)/(70wt%y_(2)Si_(2)O_(7)+30wt%y_(2)SiO_(5))was prepared on carbon fiber reinforced silicon carbide(C/SiC)composite substrate through dip-coating route for the sake of improving oxidation resistance of C/SiC *** Al_(2)O_(3)-SiO_(2) sol with high solid content was selected as raw material for mullite,and a slurry of y_(2)O_(3) powder filled silicone resin was used to synthesize yttrium *** microstructure,phase composition,and oxidation resistance of the coating were *** as-fabricated coating shows high density and favorable bonding to C/SiC *** oxidation at 1400 and 1500℃for 30 min under static air,the flexural strengths of coated C/SiC composite were both increased by~30%.The desirable thermal stability and the further densification are responsible for excellent oxidation *** the additional help of compatible thermal expansion coefficients among substrate and sub-layers in coating,the coated composite retained 111.2%of original flexural strength after 12 times of thermal shock in air from 1400℃ to room *** carbothermal reaction at 1600℃ between free carbon in C/SiC substrate and rich SiO_(2) in mullite resulted in severe frothing and desquamation of coating and obvious degradation in oxidation resistance.

关键词： oxidation resistance thermal shock resistance coatings mullite yttrium silicate C/SiC composites

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Trustworthy Service Selection Integrating Cloud Model and Possibility Degree Ranking of Interval Numbers

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Chinese Journal of Electronics 2017年第6期26卷 1177-1183页

作者： ma Hua HU Zhigang cai Meiling School of Software Central South University Computer Education Department Hunan Normal University

It has been challenging to select suitable services from abundant candidates in cloud *** to the characteristics of batch computing mode and stream computing mode, a novel trustworthy service selection approach is proposed integrating cloud model and interval numbers theory. To facilitate potential users to understand the quality of service, the trustworthiness of service is described with interval number using reverse cloud generator, and the services with poor performance are filtered out by employing deviation degree or proximity degree. Two formulas of possibility degree of interval numbers are designed to compare the trustworthiness values between cloud services by utilizing probability zone analysis and geometrical analysis respectively, and the ranking method for possibility degree of interval numbers is exploited to select the most trustworthy service. The experiments show that this approach is effective to improve the accuracy of service selection and select trustworthy service for potential users in cloud paradigm.

关键词： Service selection Trustworthiness Cloud model Possibility degree ranking Interval numbers

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