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Dynamic Modeling and Experimental Verification of an RPR Type Compliant Paralle Mechanism with Low Orders
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作者 Shuang Zhang Jingfang Liu +1 位作者 Huafeng Ding Yanbin Zhang 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2024年第3期83-94,共12页
Efficiency of calculating a dynamic response is an important point of the compliant mechanism for posture adjustment.Dynamic modeling with low orders of a 2R1T compliant parallel mechanism is studied in the paper.The ... Efficiency of calculating a dynamic response is an important point of the compliant mechanism for posture adjustment.Dynamic modeling with low orders of a 2R1T compliant parallel mechanism is studied in the paper.The mechanism with two out-of-plane rotational and one lifting degrees of freedom(DoFs)plays an important role in posture adjustment.Based on elastic beam theory,the stiffness matrix and mass matrix of the beam element are established where the moment of inertia is considered.To improve solving efficiency,a dynamic model with low orders of the mechanism is established based on a modified modal synthesis method.Firstly,each branch of the RPR type mechanism is divided into a substructure.Subsequently,a set of hypothetical modes of each substructure is obtained based on the C-B method.Finally,dynamic equation of the whole mechanism is established by the substructure assembly.A dynamic experiment is conducted to verify the dynamic characteristics of the compliant mechanism. 展开更多
关键词 Compliant parallel mechanism dynamic model Modal synthesis method dynamic experiment
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Dynamic analysis of a novel multilink-spring mechanism for vibration isolation and energy harvesting
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作者 谢佳衡 杨涛 唐介 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第5期366-379,共14页
Due to technical limitations,existing vibration isolation and energy harvesting(VIEH)devices have poor performance at low frequency.This paper proposes a new multilink-spring mechanism(MLSM)that can be used to solve t... Due to technical limitations,existing vibration isolation and energy harvesting(VIEH)devices have poor performance at low frequency.This paper proposes a new multilink-spring mechanism(MLSM)that can be used to solve this problem.The VIEH performance of the MLSM under harmonic excitation and Gaussian white noise was analyzed.It was found that the MLSM has good vibration isolation performance for low-frequency isolation and the frequency band can be widened by adjusting parameters to achieve a higher energy harvesting power.By comparison with two special cases,the results show that the MLSM is basically the same as the other two oscillators in terms of vibration isolation but has better energy harvesting performance under multistable characteristics.The MLSM is expected to reduce the impact of vibration on high-precision sensitive equipment in some special sites such as subways and mines,and at the same time supply power to structural health monitoring devices. 展开更多
关键词 multilink-spring mechanism nonlinear dynamics vibration isolation energy harvester
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A comparative study on kinetics and dynamics of two dump truck lifting mechanisms using MATLAB simscape
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作者 Thong Duc Hong Minh Quang Pham +2 位作者 Son Cong Tran Lam Quang Tran Truong Thanh Nguyen 《Theoretical & Applied Mechanics Letters》 CAS CSCD 2024年第2期146-156,共11页
In this paper,two lifting mechanism models with opposing placements,which use the same hydraulic hoist model and have the same angle of 50°,have been developed.The mechanical and hydraulic simulation models are e... In this paper,two lifting mechanism models with opposing placements,which use the same hydraulic hoist model and have the same angle of 50°,have been developed.The mechanical and hydraulic simulation models are established using MATLAB Simscape to analyze their kinetics and dynamics in the lifting and holding stages.The simulation findings are compared to the analytical calculation results in the steady state,and both methods show good agreement.In the early lifting stage,Model 1 produces greater force and discharges goods in the container faster than Model 2.Meanwhile,Model 2 reaches a higher force and ejects goods from the container cleaner than its counterpart at the end lifting stage.The established simulation models can consider the effects of dynamic loads due to inertial moments and forces generated during the system operation.It is crucial in studying,designing,and optimizing the structure of hydraulic-mechanical systems. 展开更多
关键词 Dump truck Lifting mechanism HYDRAULIC MATLAB Simscape Kinetic dynamic analysis
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Target layer state estimation in multi-layer complex dynamical networks considering nonlinear node dynamics
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作者 吴亚勇 王欣伟 蒋国平 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期245-252,共8页
In many engineering networks, only a part of target state variables are required to be estimated.On the other hand,multi-layer complex network exists widely in practical situations.In this paper, the state estimation ... In many engineering networks, only a part of target state variables are required to be estimated.On the other hand,multi-layer complex network exists widely in practical situations.In this paper, the state estimation of target state variables in multi-layer complex dynamical networks with nonlinear node dynamics is studied.A suitable functional state observer is constructed with the limited measurement.The parameters of the designed functional observer are obtained from the algebraic method and the stability of the functional observer is proven by the Lyapunov theorem.Some necessary conditions that need to be satisfied for the design of the functional state observer are obtained.Different from previous studies, in the multi-layer complex dynamical network with nonlinear node dynamics, the proposed method can estimate the state of target variables on some layers directly instead of estimating all the individual states.Thus, it can greatly reduce the placement of observers and computational cost.Numerical simulations with the three-layer complex dynamical network composed of three-dimensional nonlinear dynamical nodes are developed to verify the effectiveness of the method. 展开更多
关键词 multi-layer complex dynamical network nonlinear node dynamics target state estimation functional state observer
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Experimental and numerical study on dynamic mechanical behaviors of shale under true triaxial compression at high strain rate
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作者 Xiaoping Zhou Linyuan Han +1 位作者 Jing Bi Yundong Shou 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2024年第2期149-165,共17页
High-energy gas fracturing of shale is a novel,high efficacy and eco-friendly mining technique,which is a typical dynamic perturbing behavior.To effectively extract shale gas,it is important to understand the dynamic ... High-energy gas fracturing of shale is a novel,high efficacy and eco-friendly mining technique,which is a typical dynamic perturbing behavior.To effectively extract shale gas,it is important to understand the dynamic mechanical properties of shale.Dynamic experiments on shale subjected to true triaxial compression at different strain rates are first conducted in this research.The dynamic stress-strain curves,peak strain,peak stress and failure modes of shale are investigated.The results of the study indicate that the intermediate principal stress and the minor principal stress have the significant influence on the dynamic mechanical behaviors,although this effect decreases as the strain rate increases.The characteristics of compression-shear failure primarily occur in shale subjected to triaxial compression at high strain rates,which distinguishes it from the fragmentation characteristics observed in shale under dynamic uniaxial compression.Additionally,a numerical three-dimensional Split Hopkinson Pressure Bar(3D-SHPB),which is established by coupling PFC3D and FLAC3D methods,is validated to replicate the laboratory characteristics of shale.The dynamic mechanical characteristics of shale subjected to different confining stresses are systematically investigated by the coupling PFC3D and FLAC3D method.The numerical results are in good agreement with the experimental data. 展开更多
关键词 dynamic behaviors True triaxial compression High strain rates dynamic failure mechanism PFC3D-FLAC3D coupled method
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Solvent transport dynamics and its effect on evolution of mechanical properties of nitrocellulose(NC)-based propellants under hot-air drying process
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作者 Enfa Fu Mingjun Yi +1 位作者 Qianling Liu Zhenggang Xiao 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第2期262-270,共9页
Appropriate drying process with optimized controlling of drying parameters plays a vital role in the improvement of the quality and performance of propellant products.However,few research on solvent transport dynamics... Appropriate drying process with optimized controlling of drying parameters plays a vital role in the improvement of the quality and performance of propellant products.However,few research on solvent transport dynamics within NC-based propellants was reported,and its effect on the evolution of mechanical properties was not interpreted yet.This study is conducted to gain a comprehensive understanding of hot-air drying for NC-based propellants and clarify the effect of temperature on solvent transport behavior and further the change of mechanical properties during drying.The drying kinetic curves show the drying time required is decreased but the steady solvent content is increased and the drying rate is obviously increased with the increase of hot-air temperatures,indicating hot-air temperatures have a significant effect on drying kinetics.A modified drying model was established,and results show it is more appropriate to describe solvent transport behavior within NC-based propellants.Moreover,two linear equations were established to exhibit the relationship between solvent content and its effect on the change of tensile properties,and the decrease of residual solvent content causes an obvious increase of tensile strength and tensile modulus of propellant products,indicating its mechanical properties can be partly improved by adjustment of residual solvent content.The outcomes can be used to clarify solvent transport mechanisms and optimize drying process parameters of double-based gun propellants. 展开更多
关键词 Nitrocellulose-based propellants Solvent transport dynamics mechanical properties Drying kinetics Effective solvent diffusion coefficient
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Analysis of mesoscopic mechanical dynamic characteristics of ballast bed with under sleeper pads
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作者 Xiong Yang Liuyang Yu +3 位作者 Xuejun Wang Zhigang Xu Yu Deng Houxu Li 《Railway Engineering Science》 EI 2024年第1期107-123,共17页
The meso-dynamical behaviour of a high-speed rail ballast bed with under sleeper pads(USPs)was studied.The geometrically irregular refined discrete element model of the ballast particles was constructed using 3D scann... The meso-dynamical behaviour of a high-speed rail ballast bed with under sleeper pads(USPs)was studied.The geometrically irregular refined discrete element model of the ballast particles was constructed using 3D scanning techniques,and the 3D dynamic model of the rail-sleeper-ballast bed was constructed using the coupled discrete element method-multiflexible-body dynamics(DEM-MFBD)approach.We analyse the meso-mechanical dynamics of the ballast bed with USPs under dynamic load on a train and verify the correctness of the model in laboratory tests.It is shown that the deformation of the USPs increases the contact area between the sleeper and the ballast particles,and subsequently the number of contacts between them.As the depth of the granular ballast bed increases,the contact area becomes larger,and the contact force between the ballast particles gradually decreases.Under the action of the elastic USPs,the contact forces between ballast particles are reduced and the overall vibration level of the ballast bed can be reduced.The settlement of the granular ballast bed occurs mainly at the shallow position of the sleeper bottom,and the installation of the elastic USPs can be effective in reducing the stress on the ballast particles and the settlement of the ballast bed. 展开更多
关键词 Under sleeper pads Ballast bed Discrete element method Mesoscopic mechanical dynamic characteristics
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Dynamic mechanical characteristics of deep Jinping marble in complex stress environments
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作者 Chendi Lou Heping Xie +6 位作者 Ru Zhang Hai Ren Hao Luo Kun Xiao Yuan Peng Qiang Tan Li Ren 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2024年第2期630-644,共15页
To reveal the dynamic mechanical characteristics of deep rocks,a series of impact tests under triaxial static stress states corresponding to depths of 300-2400 m were conducted.The results showed that both the strain ... To reveal the dynamic mechanical characteristics of deep rocks,a series of impact tests under triaxial static stress states corresponding to depths of 300-2400 m were conducted.The results showed that both the strain rates and the stress environments in depth significantly affect the mechanical characteristics of rocks.The sensitivity of strain rate to the dynamic strength and deformation modulus shows a negative correlation with depth,indicating that producing penetrative cracks in deep environments is more difficult when damage occurs.The dynamic strength shows a tendency to decrease and then increase slightly,but decreases sharply finally.Transmissivity demonstrates a similar trend as that of strength,whereas reflectivity indicates the opposite trend.Furthermore,two critical depths with high dynamically induced hazard possibilities based on the China Jinping Underground Laboratory(CJPL)were proposed for deep engineering.The first critical depth is 600-900 m,beyond which the sensitivity of rock dynamic characteristics to the strain rate and restraint of circumferential stress decrease,causing instability of surrounding rocks under axial stress condition.The second one lies at 1500-1800 m,where the wave impedance and dynamic strength of deep surrounding rocks drop sharply,and the dissipation energy presents a negative value.It suggests that the dynamic instability of deep surrounding rocks can be divided into dynamic load dominant and dynamic load induced types,depending on the second critical depth. 展开更多
关键词 Rock mechanics Split-Hopkinson pressure bar Coupled static‒dynamic loading Different depths Holmquist-Johnson-Cook(HJC)model
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Refinement of Adaptive Dynamical Simulation of Quantum Mechanical Double Slit Interference Phenomenon
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作者 Tadashi Ando Andrei Khrennikov Ichiro Yamato 《Journal of Modern Physics》 2024年第3期239-249,共11页
We applied adaptive dynamics to double slit interference phenomenon using particle model and obtained partial successful results in our previous report. The patterns qualitatively corresponded well with experiments. S... We applied adaptive dynamics to double slit interference phenomenon using particle model and obtained partial successful results in our previous report. The patterns qualitatively corresponded well with experiments. Several properties such as concave single slit pattern and large influence of slight displacement of the emission position were different from the experimental results. In this study we tried other slit conditions and obtained consistent patterns with experiments. We do not claim that the adaptive dynamics is the principle of quantum mechanics, but the present results support the probability of adaptive dynamics as the candidate of the basis of quantum mechanics. We discuss the advantages of the adaptive dynamical view for foundations of quantum mechanics. 展开更多
关键词 Double Slit Interference Adaptive dynamics Quantum mechanics Particle Model Simulation
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Research Progress on the Bone Metastasis Mechanism of Prostate Cancer and Bone-Targeted Drugs
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作者 Xiaoqing Zhang Bifeng Fu +8 位作者 Ruiyu Mu Chunxin Jia Jiayu Li Haibo Xie Si Wu Ping Wang Aifeng Liu Guang Yang Xingyu Jiang 《Proceedings of Anticancer Research》 2024年第4期30-34,共5页
Prostate cancer is a common male malignant tumor,and bone metastasis is one of the common complications in the late stage of prostate cancer.The mechanism of prostate cancer bone metastasis is a complex process involv... Prostate cancer is a common male malignant tumor,and bone metastasis is one of the common complications in the late stage of prostate cancer.The mechanism of prostate cancer bone metastasis is a complex process involving multiple factors and steps.In recent years,with in-depth research on the mechanism of prostate cancer bone metastasis and the development of new drugs,important progress has been made in the treatment of prostate cancer bone metastasis.Based on this,this article introduces the mechanism of prostate cancer bone metastasis and the research progress of several bone-targeted drugs to provide reference and inspiration for future research. 展开更多
关键词 Prostate cancer Bone metastasis mechanism Bone targeting drugs Cancer cell
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Response characteristics of gas pressure under simultaneous static and dynamic load:Implication for coal and gas outburst mechanism 被引量:2
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作者 Longyong Shu Liang Yuan +3 位作者 Qixian Li Wentao Xue Nannan Zhu Zhengshuai Liu 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2023年第2期155-171,共17页
Coal and gas outbursts are dynamic disasters in which a large mass of gas and coal suddenly emerges in a mining space within a split second.The interaction between the gas pressure and stress environment is one of the... Coal and gas outbursts are dynamic disasters in which a large mass of gas and coal suddenly emerges in a mining space within a split second.The interaction between the gas pressure and stress environment is one of the key factors that induce coal and gas outbursts.In this study,first,the coupling relationship between the gas pressure in the coal body ahead of the working face and the dynamic load was investigated using experimental observations,numerical simulations,and mine-site investigations.It was observed that the impact rate of the dynamic load on the gas-bearing coal can significantly change the gas pressure.The faster the impact rate,the speedier the increase in gas pressure.Moreover,the gas pressure rise was faster closer to the impact interface.Subsequently,based on engineering background,we proposed three models of stress and gas pressure distribution in the coal body ahead of the working face:static load,stress disturbance,and dynamic load conditions.Finally,the gas pressure distribution and outburst mechanism were investigated.The high concentration of gas pressure appearing at the coal body ahead of the working face was caused by the dynamic load.The gas pressure first increased gradually to a peak value and then decreased with increasing distance from the working face.The increase in gas pressure plays a major role in outburst initiation by resulting in the ability to more easily reach the critical points needed for outburst initiation.Moreover,the stronger the dynamic load,the greater the outburst initiation risk.The results of this study provide practical guidance for the early warning and prevention of coal and gas outbursts. 展开更多
关键词 Coal and gas outburst Gas pressure dynamic load Outburst mechanism
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Damage-ignition mechanism studies on modified propellant with different crosslinking density under dynamic loading
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作者 Hong-zheng Duan Yan-qing Wu +2 位作者 Xiao Hou Kun Yang Feng-lei Huang 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2023年第10期155-164,共10页
The study of high-energy and low-vulnerability propellants is important for the power performance and safety of solid propellant rocket motors.The modified split Hopkinson pressure bar(SHPB)tests are performed on two ... The study of high-energy and low-vulnerability propellants is important for the power performance and safety of solid propellant rocket motors.The modified split Hopkinson pressure bar(SHPB)tests are performed on two kinds of propellant with different crosslinking density to study the dynamic mechanical responses and damage-ignition mechanism.SHPB apparatus is equipped with a highperformance infrared camera and high-speed camera to capture the deformation,damage-ignition feature and temperature evolution images in the impact process.The results suggested that the mechanical responses and damage-ignition mechanism of the propellants were affected by the strain rates and crosslinking density.The damage-ignition degree is more intense and the reaction occurs earlier with the increase of strain rates.For propellant 1 with higher crosslinking density,the critical ignition strain rate is 4500 s^(-1).Two kinds of propellants show different ignition mechanism,i.e.crack generation,propagation and final fracture for propellant 1 while viscous shear flow for propellant 2.Meanwhile,the SEM images also reveal the difference of damage-ignition mechanism of the two kinds of propellants.Finally,the ignition mechanism under different strain rates and critical ignition strain rate of propellants are further explained by the theoretical calculation of temperature variations. 展开更多
关键词 The modified propellants dynamic loading mechanical property Damage-ignition mechanism Experimental and theoretical calculation
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Experimental and numerical investigation on the dynamic shear failure mechanism of sandstone using short beam compression specimen
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作者 Zelin Yan Feng Dai Yi Liu 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2023年第8期1911-1923,共13页
In this study,a novel testing method is proposed to characterize the dynamic shear property and failure mechanism of rocks by introducing the short beam compression(SBC)specimen into the split Hopkinson pressure bar(S... In this study,a novel testing method is proposed to characterize the dynamic shear property and failure mechanism of rocks by introducing the short beam compression(SBC)specimen into the split Hopkinson pressure bar(SHPB)system.Firstly,the stress distribution of SBC specimen is comprehensively analyzed by finite element method(FEM),and the results show that the optimal notch separation ratio of SBC specimen is C/H?0.2 to achieve successful dynamic simple-shear tests.Then,dynamic shear tests are conducted on sandstone using the SBC-SHPB method.Via careful pulse shaping technique,the dynamic force balance is guaranteed for SBC specimens,and the testing results show that the dynamic shear strength of sandstone is significantly rate-dependent.Combining the results of dynamic compression and tension tests,the failure envelopes of sandstone under different loading rates are obtained in the principle stress plane.It is found that the failure envelope of sandstone constantly expands outwards with increasing loading rate.Moreover,the energy partition of SBC specimen is quantified by virtue of high-speed digital image correlation(DIC)technique.The results show that the kinetic energy portion is non-negligible,and the shear fracture energy increases with increasing loading rate.In addition,the microscopic shear cracking mechanism of SBC specimen is analyzed by the thin section observation:the intra-granular(TG)fracture of minerals dominates the dynamic shear failure of sandstone,and the portion of TG fracture increases with increasing loading rate.This study provides a convenient and reliable method to investigate the dynamic shear property and failure mechanism of rocks. 展开更多
关键词 dynamic shear property Short beam compression(SBC) dynamic fracture energy Micro-cracking mechanism
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Design and dynamic analysis of a scissors hoop-rib truss deployable antenna mechanism
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作者 Bo Han Xiangkun Li +3 位作者 Jian Sun Yundou Xu Jiantao Yao Yongsheng Zhao 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2023年第6期399-413,共15页
As the support mechanism of space-borne antennas,space deployable antenna mechanism belongs to complex multi-closed-loop coupling mechanism,configuration design and dynamic analysis are more difficult than general par... As the support mechanism of space-borne antennas,space deployable antenna mechanism belongs to complex multi-closed-loop coupling mechanism,configuration design and dynamic analysis are more difficult than general parallel mechanism.In this paper,an unequal-length scissors mechanism(ULSM)is proposed by changing the position of the internal rotational joint through a basic scissors mechanism.A scissors hoop-rib truss deployable antenna mechanism(SHRTDAM)is constructed by replacing the parabolic rib with the ULSM.Kinematic analysis of SHRTDAM is conducted,and the degree of freedom(DOF)of the whole antenna mechanism is analyzed based on screw theory,the result showed that it has only one DOF.Velocity and acceleration characteristics of SHRTDAM are obtained by the screw derivative and rotation transformation.Based on Lagrange equation,dynamic model of this mechanism is established,the torque required to drive the mechanism is simulated and verified by Adams and MATLAB software.In addition,a ground experiment prototype of 1.5-m diameter was fabricated and a deployment test is conducted,which demonstrated the mobility and deployment performance of the whole mechanism.The mechanism proposed in this paper can provide a good reference for the design and analysis of large aperture space deployable antennas. 展开更多
关键词 Scissors mechanism Deployable antenna Screw theory Kinematic analysis dynamic analysis
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Spatial differentiation and dynamic mechanism of micro-geomorphology based on acoustic spectrum data of the Huanghe(Yellow)River Delta
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作者 Ping LI Yongde JIN +1 位作者 Wei GAO Xiaolong ZHAO 《Journal of Oceanology and Limnology》 SCIE CAS CSCD 2023年第6期2077-2089,共13页
Submarine micro-geomorphology is a geo-morphological type occurring in shallow and surface areas of seabed.The combined relationships and distribution of the micro-geomorphology indirectly reflect coupling relationshi... Submarine micro-geomorphology is a geo-morphological type occurring in shallow and surface areas of seabed.The combined relationships and distribution of the micro-geomorphology indirectly reflect coupling relationships among the sediment deposition,dynamic environment,and geomorphologic evolution.Spatial differentiation and dynamic changes in micro-geomorphology were studied based on acoustic data interpretation from a wide range(3200 km^(2))of the Huanghe(Yellow)River delta(HRD).The combination of the sub-bottom profiler and the side-scan sonar methods allowed for the identification of submarine shallow micro-geomorphologic types,as well as their scale and spatial distributions.There were seven typical micro-geomorphologic features in the shallow and surface areas of the HRD,including buried ancient channels,stratigraphic disturbances,scour troughs,sand waves,pits,erosional remnants,and sand spots.The coupling and superposition of the sediment,sediment characteristics,seabed scouring and silting,and hydrodynamic conditions of the Huanghe River had combined effects on the patterns of micro-geomorphologic types,characteristics,and ranges.From the perspective of acoustic profile interpretations,the scale,range,and spatial locations of the microgeomorphology in the HRD revealed seasonal variation characteristics,and the spatial distributions displayed significant regional differentiation characteristics.In addition,strong stratigraphic disturbances and areas with densely distributed buried ancient channels reflected the activity and instability of the submarine shallow strata.Through the interpretation of the sub-bottom profile detection data,the diversion processes of the flow paths in the lower reaches of the Huanghe River were obtained for a certain historical period in the coastal waters of the HRD.This study further clarified the relationships between the micro-geomorphologic features and spatial combinations,which is important for research on micro-geomorphologic features and their dynamic mechanisms. 展开更多
关键词 Huanghe(Yellow)River delta(HRD) micro-geomorphology acoustic reflection characteristics spatial differentiation dynamic mechanisms
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Exploring unbinding mechanism of drugs from SERT via molecular dynamics simulation and its implication in antidepressants
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作者 谭新官 刘雪峰 +2 位作者 庞铭慧 王雨晴 赵蕴杰 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第8期510-519,共10页
The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate... The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate serotonin,SERT is also the target of the abused drug cocaine and,clinically used antidepressants,escitalopram,and paroxetine.To date,few studies have attempted to investigate the unbinding mechanism underlying the orthosteric and allosteric modulation of SERT.In this article,the conserved property of the orthosteric and allosteric sites(S1 and S2)of SERT was revealed by combining the high resolutions of x-ray crystal structures and molecular dynamics(MD)simulations.The residues Tyr95 and Ser438 located within the S1 site,and Arg104 located within the S2 site in SERT illustrate conserved interactions(hydrogen bonds and hydrophobic interactions),as responses to selective serotonin reuptake inhibitors.Van der Waals interactions were keys to designing effective drugs inhibiting SERT and further,electrostatic interactions highlighted escitalopram as a potent antidepressant.We found that cocaine,escitalopram,and paroxetine,whether the S1 site or the S2 site,were more competitive.According to this potential of mean force(PMF)simulations,the new insights reveal the principles of competitive inhibitors that lengths of trails from central SERT to an opening were~18A for serotonin and~22 A for the above-mentioned three drugs.Furthermore,the distance between the natural substrate serotonin and cocaine(or escitalopram)at the allosteric site was~3A.Thus,it can be inferred that the potent antidepressants tended to bind at deeper positions of the S1 or the S2 site of SERT in comparison to the substrate.Continuing exploring the processes of unbinding four ligands against the two target pockets of SERT,this study observed a broad pathway in which serotonin,cocaine,escitalopram(at the S1 site),and paroxetine all were pulled out to an opening between MT1b and MT6a,which may be helpful to understand the dissociation mechanism of antidepressants. 展开更多
关键词 human serotonin transporter(SERT) comprehensive molecular dynamics(MD)simulation drug design molecular mechanics/generalized Born surface area(MM/GBSA)method
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Allosteric Mechanism of Calmodulin Revealed by Targeted Molecular Dynamics Simulation
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作者 梁倩云 庞春丽 +4 位作者 李军委 张素花 柳辉 展永 安海龙 《Chinese Physics Letters》 SCIE CAS CSCD 2017年第6期121-125,共5页
Calmodulin (CAM) is involved in the regulation of a variety of cellular signaling pathways. To accomplish its physiological functions, CaM binds with Ca2+ at its EF-hand Ca2+ binding sites which induce the conform... Calmodulin (CAM) is involved in the regulation of a variety of cellular signaling pathways. To accomplish its physiological functions, CaM binds with Ca2+ at its EF-hand Ca2+ binding sites which induce the conformational switching of CaM. However, the molecular mechanism by which Ca2+ binds with CaM and induces conformational switching is still obscure. Here we combine molecular dynamics with targeted molecular dynamics simulation and achieve the state-transition pathway of CaM. Our data show that Ca2+ binding speeds up the conformational transition of CaM by weakening the interactions which stabilize the closed state. It spends about 6.5 ns and 5.25 ns for transition from closed state to open state for apo and holo CaM, respectively. Regarding the contribution of two EF-hands, our data indicate that the first EF-hand triggers the conformational transition and is followed by the second one. We determine that there are two interaction networks which contribute to stabilize the closed and open states, respectively. 展开更多
关键词 CA EF TMD Allosteric mechanism of Calmodulin Revealed by targeted Molecular dynamics Simulation
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Dynamic regulation of the irrigation-nitrogen-biochar nexus for the synergy of yield,quality,carbon emission and resource use efficiency in tomato
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作者 Ping’an Zhang Mo Li +5 位作者 Qiang Fu Vijay PSingh Changzheng Du Dong Liu Tianxiao Li Aizheng Yang 《Journal of Integrative Agriculture》 SCIE CAS CSCD 2024年第2期680-697,共18页
Integrated water and fertilizer management is important for promoting sustainable development of facility agriculture,and biochar plays an important role in guaranteeing food production,as well as alleviating water sh... Integrated water and fertilizer management is important for promoting sustainable development of facility agriculture,and biochar plays an important role in guaranteeing food production,as well as alleviating water shortages and the overuse of fertilizers.The field experiment had twelve treatments and a control(CK)trial including two irrigation amounts(I1,100%ETm;I2,60%ETm;where ETm is the maximum evapotranspiration),two nitrogen applications(N1,360 kg ha^(−1);N2,120 kg ha^(−1))and three biochar application levels(B1,60 t ha^(−1);B_(2),30 t ha^(−1)and B3,0 t ha^(−1)).A multi-objective synergistic irrigation-nitrogen-biochar application system for improving tomato yield,quality,water and nitrogen use efficiency,and greenhouse emissions was developed by integrating the techniques of experimentation and optimization.First,a coupled irrigation-nitrogen-biochar plot experiment was arranged.Then,tomato yield and fruit quality parameters were determined experimentally to establish the response relationships between irrigation-nitrogen-biochar dosage and yield,comprehensive quality of tomatoes(TCQ),irrigation water use efficiency(IWUE),partial factor productivity of nitrogen(PFPN),and net greenhouse gas emissions(NGE).Finally,a multi-objective dynamic optimization regulation model of irrigation-nitrogen-biochar resource allocation at different growth stages of tomato was constructed which was solved by the fuzzy programming method.The results showed that the application of irrigation and nitrogen to biochar promoted increase in yield,IWUE and PFPN,while it had an inhibitory effect on NGE.In addition,the optimal allocation amounts of water and fertilizer were different under different scenarios.The yield of the S1 scenario increased by 8.31%compared to the B_(1)I_(1)N_(2) treatment;TCQ of the S2 scenario increased by 5.14%compared to the B_(2)I_(2)N_(1) treatment;IWUE of the S3 scenario increased by 10.01%compared to the B1I2N2 treatment;PFPN of the S4 scenario increased by 9.35%compared to the B_(1)I_(1)N_(2) treatment;and NGE of the S5 scenario decreased by 11.23%compared to the B_(2)I1N1 treatment.The optimization model showed that the coordination of multiple objectives considering yield,TCQ,IWUE,PFPN,and NGE increased on average from 4.44 to 69.02%compared to each treatment when the irrigation-nitrogen-biochar dosage was 205.18 mm,186 kg ha^(−1)and 43.31 t ha^(−1),respectively.This study provides a guiding basis for the sustainable management of water and fertilizer in greenhouse tomato production under drip irrigation fertilization conditions. 展开更多
关键词 irrigation-nitrogen-biochar dynamic regulation multi-dimensional target collaboration TOMATO sustainability
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The mechanism and relevant mediators associated with neuronal apoptosis and potential therapeutic targets in subarachnoid hemorrhage 被引量:3
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作者 Qi Tian Sheng Liu +6 位作者 Shou-Meng Han Wei Zhang Xian-Yao Qin Jun-Hui Chen Cheng-Li Liu Yu-Jia Guo Ming-Chang Li 《Neural Regeneration Research》 SCIE CAS CSCD 2023年第2期244-252,共9页
Subarachnoid hemorrhage(SAH)is a dominant cause of death and disability wo rldwide.A sharp increase in intracranial pressure after SAH leads to a reduction in cerebral perfusion and insufficient blood supply for neuro... Subarachnoid hemorrhage(SAH)is a dominant cause of death and disability wo rldwide.A sharp increase in intracranial pressure after SAH leads to a reduction in cerebral perfusion and insufficient blood supply for neuro ns,which subsequently promotes a series of pathophysiological responses leading to neuronal death.Many previous experimental studies have reported that excitotoxicity,mitochondrial death pathways,the release of free radicals,protein misfolding,apoptosis,nec rosis,autophagy,and inflammation are involved solely or in combination in this disorder.Among them,irreversible neuronal apoptosis plays a key role in both short-and long-term prognoses after SAH.Neuronal apoptosis occurs through multiple pathways including extrinsic,mitochondrial,endoplasmic reticulum,p53 and oxidative stress.Meanwhile,a large number of blood contents enter the subarachnoid space after SAH,and the secondary metabolites,including oxygenated hemoglo bin and heme,further aggravate the destruction of the blood-brain barrier and vasogenic and cytotoxic brain edema,causing early brain injury and delayed cerebral ischemia,and ultimately increasing neuronal apoptosis.Even there is no clear and effective therapeutic strategy for SAH thus far,but by understanding apoptosis,we might excavate new ideas and approaches,as targeting the upstream and downstream molecules of apoptosis-related pathways shows promise in the treatment of SAH.In this review,we summarize the existing evidence on molecules and related drugs or molecules involved in the apoptotic pathway after SAH,which provides a possible target or new strategy for the treatment of SAH. 展开更多
关键词 blood-brain barrier mechanism MEDIATORS neuronal apoptosis PATHWAYS subarachnoid hemorrhage targetS treatment
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The reaction mechanism and interfacial crystallization of Al nanoparticle-embedded Ni under shock loading
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作者 Yifan Xie Jian-Li Shao +1 位作者 Rui Liu Pengwan Chen 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第3期114-124,共11页
The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nan... The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process. 展开更多
关键词 Shock-induced reaction Molecular dynamics simulations Interfacial crystallization Reaction mechanism
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