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Quantitative Structure-retention Relationship Study of Polychlorinated Dibenzothiophenes by Molecular Electronegativity Distance Vector(MEDV)
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作者 李美萍 张生万 陈婷 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第3期429-437,共9页
Polychlorinated dibenzothiophenes(PCDTs) are classified as persistent organic pollutants in the environment,so the analysis of PCDTs by their gas chromatographic behaviors is of great significance.Quantitative struc... Polychlorinated dibenzothiophenes(PCDTs) are classified as persistent organic pollutants in the environment,so the analysis of PCDTs by their gas chromatographic behaviors is of great significance.Quantitative structure-retention relationship(QSRR) analysis is a useful technique capable of relating chromatographic retention time to the molecular structure.In this paper,a QSRR study of 37 PCDTs was carried out by using molecular electronegativity distance vector(MEDV) descriptors and multiple linear regression(MLR) and partial least-squares regression(PLS) methods.The correlation coefficient R of established MLR,PLS models,leave-one-out(LOO) cross-validation(CV),Q2ext were 0.9951,0.9942,0.9839(MLR) and 0.9925,0.9915,0.9833(PLS),respectively.Results showed that the model exhibited excellent estimate capability for internal sample set and good predictive capability for external sample set.By using MEDV descriptors,the QSRR model can provide a simple and rapid way to predict the gas-chromatographic retention indices of polychlorinated dibenzothiophenes in conditions of lacking standard samples or poor experimental conditions. 展开更多
关键词 molecular electronegativity distance vector(MEDV) polychlorinated dibenzothio-phenes(PCDTs) quantitative structure-retention relationship(QSRR) retention indices(RI)
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Trust-based Intelligent Scheme for Mitigating Black Hole Attacks in IoT
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作者 Feroz Khan A.B Weslin D +1 位作者 Dilli Babu M Mohammed Muzaffar Hussain 《Journal of Harbin Institute of Technology(New Series)》 CAS 2024年第3期39-50,共12页
Internet of Things(IoT)networks are characterized by a multitude of wireless,interconnected devices that can dynamically join or exit the network without centralized administration or fixed infrastructure for routing.... Internet of Things(IoT)networks are characterized by a multitude of wireless,interconnected devices that can dynamically join or exit the network without centralized administration or fixed infrastructure for routing.While multipath routing in IoT networks can improve data transmission reliability and load balancing by establishing multiple paths between source and destination nodes,these networks are susceptible to security threats due to their wireless nature.Traditional security solutions developed for conventional networks are often ill-suited to the unique challenges posed by IoT environments.In response to these challenges,this paper proposes the integration of the Ad hoc On-demand Multipath Distance Vector(AOMDV)routing protocol with a trust model to enhance network performance.Key findings from this research demonstrate the successful fusion of AOMDV with a trust model,resulting in tangible improvements in network performance.The assessment of trustworthiness bolsters both security and routing capabilities in IoT networks.The trust model plays a crucial role in mitigating black hole attacks in IoT networks by evaluating the trustworthiness of nodes and helping in the identification and avoidance of malicious nodes that may act as black holes.Simulation results validate the efficacy of the proposed trust-based routing mechanism in achieving its objectives.Trust plays a pivotal role in decision-making and in the creation of secure distribution systems.By assessing the trustworthiness of nodes,both network security and routing efficiency can be enhanced.The effectiveness of the proposed trust-based routing mechanism is scrutinized through simulations,offering insights into its potential advantages in terms of improved network security and routing performance in the context of the IoT. 展开更多
关键词 Mobile ad-hoc network(MANET) routing Ad hoc On-demand Multipath distance vector(AOMDV) trust model security
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DBLAR:A DISTANCE-BASED LOCATION-AIDED ROUTING FOR MANET 被引量:3
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作者 Wang Kun Wu Meng 《Journal of Electronics(China)》 2009年第2期152-160,共9页
In location-aided routing of Mobile Ad hoc NETworks(MANET),nodes mobility and the inaccuracy of location information may result in constant flooding,which will reduce the network performance.In this paper,a Distance-B... In location-aided routing of Mobile Ad hoc NETworks(MANET),nodes mobility and the inaccuracy of location information may result in constant flooding,which will reduce the network performance.In this paper,a Distance-Based Location-Aided Routing(DBLAR) for MANET has been proposed.By tracing the location information of destination nodes and referring to distance change between nodes to adjust route discovery dynamically,the proposed routing algorithm can avoid flooding in the whole networks.Besides,Distance Update Threshold(DUT) is set up to reach the balance between real-time ability and update overhead of location information of nodes,meanwhile,the detection of relative distance vector can achieve the goal of adjusting forwarding condition.Simulation results reveal that DBLAR performs better than LAR1 in terms of packet successful delivery ratio,average end-to-end delay and routing-load,and the set of DUT and relative distance vector has a significant impact on this algorithm. 展开更多
关键词 Location-aided routing Relative distance vector Mobile Ad hoc NETworks(MANET)
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Research on Thermodynamic Properties of Polybrominated Diphenylamine by Neural Network 被引量:19
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作者 堵锡华 庄文昌 +1 位作者 史小琴 冯长君 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第1期59-64,I0001,I0002,共8页
Based on the location of bromine substituents and conjugation matrix, a new substituent po- sition index ~X not only was defined, but also molecular shape indexes Km and electronega- tivity distance vectors Mm of diph... Based on the location of bromine substituents and conjugation matrix, a new substituent po- sition index ~X not only was defined, but also molecular shape indexes Km and electronega- tivity distance vectors Mm of diphenylamine and 209 kinds of polybrominated diphenylamine (PBDPA) molecules were calculated. Then the quantitative structure-property relationships (QSPR) among the thermodynamic properties of 210 organic pollutants and 0X, K3, M29, M36 were founded by Leaps-and-Bounds regression. Using the four structural parameters as input neurons of the artificial neural network, three satisfactory QSPR models with network structures of 4:21:1, 4:24:1, and 4:24:1 respectively, were achieved by the back-propagation algorithm. The total correlation coefficients R were 0.9999, 0.9997, and 0.9995 respectively and the standard errors S were 1.036, 1.469, and 1.510 respectively. The relative mean deviation between the predicted value and the experimental value of Sθ, AfHe and △fGθ- were 0.11%, 0.34% and 0.24% respectively, which indicated that the QSPR models had good stability and superior predictive ability. The results showed that there were good nonlinear correlations between the thermodynamic properties of PBDPAs and the four structural pa- rameters. Thus, it was concluded that the ANN models established by the new substituent position index were fully applicable to predict properties of PBDPAs. 展开更多
关键词 Polybrominated diphenylamine Neural networks Molecular shape index Elec-tronegativity distance vector Substituent position index Thermodynamic properties
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High efficiency AODV routing protocol based on link availability prediction in MANETs 被引量:2
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作者 刘超 胡爱群 《Journal of Southeast University(English Edition)》 EI CAS 2007年第4期489-493,共5页
To cope with the problem of low protocol efficiency of the standard ad hoc on-demand distance vector (AODV) routing protocol with the periodic Hello message broadcast mechanism, a new link availability prediction ba... To cope with the problem of low protocol efficiency of the standard ad hoc on-demand distance vector (AODV) routing protocol with the periodic Hello message broadcast mechanism, a new link availability prediction based strategy is introduced to reduce the amount of Hello messages. In this strategy, a novel wireless link availability prediction model under line-of-sight (LOS) propagation environments is proposed based on which the parameter of Hello Interval in AODV can be dynamically adjusted to achieve the goal of changing the frequency of Hello message broadcasts under different link stability degrees. Simulation results demonstrate that, compared with the standard AODV with the periodic Hello message broadcast mechanism, the proposed protocol effectively reduces unnecessary control message overhead and greatly improves the performance in terms of end-to-end delay and efficiency. 展开更多
关键词 Hello message link availability ad hoc on-demand distance vector routing protocol ad hoc
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Localization of quantum walks on finite graphs
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作者 胡杨熠 陈平形 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第12期168-173,共6页
We analyze the localization of quantum walks on a one-dimensional finite graph using vector-distance. We first vectorize the probability distribution of a quantum walker in each node. Then we compute out the probabili... We analyze the localization of quantum walks on a one-dimensional finite graph using vector-distance. We first vectorize the probability distribution of a quantum walker in each node. Then we compute out the probability distribution vectors of quantum walks in infinite and finite graphs in the presence of static disorder respectively, and get the distance between these two vectors. We find that when the steps taken are small and the boundary condition is tight, the localization between the infinite and finite cases is greatly different. However, the difference is negligible when the steps taken are large or the boundary condition is loose. It means quantum walks on a one-dimensional finite graph may also suffer from localization in the presence of static disorder. Our approach and results can be generalized to analyze the localization of quantum walks in higher-dimensional cases. 展开更多
关键词 localization of quantum walks vector distance static disorder boundary conditions
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Dynamic Cluster Head for Lifetime Efficiency in WSN 被引量:10
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作者 Hesham Abusaimeh 《International Journal of Automation and computing》 EI 2009年第1期48-54,共7页
Saving energy and increasing network lifetime are significant challenges in wireless sensor networks (WSNs). In this paper, we propose a mechanism to distribute the responsibility of cluster-heads among the wireless... Saving energy and increasing network lifetime are significant challenges in wireless sensor networks (WSNs). In this paper, we propose a mechanism to distribute the responsibility of cluster-heads among the wireless sensor nodes in the same cluster based on the ZigBee standard, which is the latest WSN standard. ZigBee supports ad hoc on-demand vector (AODV) and cluster-tree routing protocols in its routing layer. However, none of these protocols considers the energy level of the nodes in the network establishing process or in the data routing process. The cluster-tree routing protocol supports single or multi-cluster networks. However, each single cluster in the multi-cluster network has only one node acting as a cluster head. These cluster-heads are fixed in each cluster during the network lifetime. Consequently, using these cluster-heads will cause them to die quickly, and the entire linked nodes to these cluster-heads will be disconnected from the main network. Therefore, the proposed technique to distribute the role of the cluster head among the wireless sensor nodes in the same cluster is vital to increase the lifetime of the network. Our proposed technique is better in terms of performance than the original structure of these protocols. It has increased the lifetime of the wireless sensor nodes, and increased the lifetime of the WSN by around 50% of the original network lifetime. 展开更多
关键词 Cluster-tree routing protocol cluster head energy consumption ad hoc on-demand distance vector (AODV) networklifetime wireless sensor networks (WSNs).
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QSAR Studies on the Inhibitory Activityof Levofloxacin-thiadiazole HDACi Conjugates to Histone Deacetylases 被引量:23
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作者 王超 冯长君 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第11期1679-1688,共10页
A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activitie... A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports. 展开更多
关键词 levofloxacin-thiadiazole HDACi conjugates(LHCc) histone deacetylases(HDACs) inhibitory activity(pHi i = 1 2 6) molecular electronegativity distance vector quantitative structure-activity relationship(QSAR)
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Modeling Delay and Packet Drop in Networked Control Systems Using Network Simulator NS2 被引量:9
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作者 Mohammad Shahidul Hasan Christopher Harding Alison Griffiths 《International Journal of Automation and computing》 EI 2005年第2期187-194,共8页
Wireless Networked Control Systems (WNCS) are used to implement a control mechanism over a wireless network that is capable of carrying real-time traffic. This field has drawn enormous attention from current researche... Wireless Networked Control Systems (WNCS) are used to implement a control mechanism over a wireless network that is capable of carrying real-time traffic. This field has drawn enormous attention from current researchers because of its flexibility and robustness. However, designing efficient WNCS over Mobile Ad Hoc Networks (MANET) is still a challenging topic because of its less-predictable aspects, such as inconsistent delay, packet drop probability, and dynamic topology. This paper presents design guidelines for WNCS over MANET using the Network Simulator version 2, NS2 software. It investigates the impact of packet delay and packet drop under the AODV and DSR routing protocols. The simulation results have been compared to MATLAB results for validation. Keywords Adhoc On-Demand Distance Vector (AODV) routing - Dynamic Source routing (DSR) - Mobile Adhoc Networks (MANET) - Wireless Networked Control Systems (WNCS) Mohammad Shahidul Hasan received his BSc and first MSc in Computer Science from the University of Dhaka, Bangladesh. He obtained his 2nd MSc in Computer & Network Engineering from Sheffield Hallam University, Sheffield, UK. Currently he is pursuing his PhD under the Faculty of Computing, Engineering and Technology, Staffordshire University, Stafford, UK in Networked Control Systems over MANET.Chris Harding received his BSc in Computing Science and Masters by Research from Staffordshire University, UK. Currently he is pursuing his PhD in Wireless Networked Control Systems, specifically looking at NCS over MANETs, with research interests in this area concentrating on the network routing and effect of routing protocols on the NCS system.Hongnian Yu is Professor of Computer Science at Staffordshire University. He was a lecturer in Control and Systems Engineering at Yanshan University, China in 1985–1990, did his PhD in Robotics at King’s College London (1990–1994), was a research fellow in Manufacturing Systems at Sussex University (1994–1996), a lecturer in Artificial Intelligence at Liver-pool John Moore’s University (1996–1999), a lecturer in Control and Systems Engineering at the University of Exeter (1999–2002), and a Senior Lecturer in Computing at the University of Bradford (2002–2004). He now leads the Mobile Computing and Distributed Systems Research Group at Staffordshire University. He was a founding member of the Modeling Optimisation Scheduling and Intelligent Control research group at the University of Bradford. He has extensive research experience in neural networks, mobile computing, modeling, control of robot manipulators, and modeling, scheduling, planning, and simulations of large discrete event dynamic systems with applications to manufacturing systems, supply chains, transportation networks, and computer networks. He has published over 100 research papers focusing on the following: neural networks, computer networks, adaptive and robust control of robot manipulators, analysis and control of hybrid machines, control of timed delay systems, predictive control, manufacturing system modeling and scheduling, planning, and supply chains. He has held several research grants from EPSRC, the Royal Society, and the EU, as well as from industry. He was awarded the F.C. William Premium for his paper on adaptive and robust control of robot manipulators by the IEE Council in 1997. Professor Yu is an EPSRC college member, a member of IEEE, and a committee member of several conferences and journal editorial boards.Alison Griffiths has been a Senior Lecturer in Telecommunications at Staffordshire University since 2003. She was a lecturer in Computing at Staffordshire University in 2002–2003. She was a Research Associate on an EPSRC funded project whilst doing her PhD on the convergence of Mobile Computing and Telecommunications at Staffordshire University (1999–2003). The investigation consisted of the communication of different types of media (voice, video conferencing, web browsing, and downloading) over a common network, using a mobile device. Problems considered were the complications that occurred when a user moves, and consequently changes their end-point in the network during communication, with respect to the type of service the user is provided with (delays and losses). She obtained both her MEng and 1st Class BEng (Hons) from Staffordshire University in 1999 and 1998 respectively. She is now part of the Mobile Computing and Distributed Systems Research Group at Staffordshire University. She has published 8 research papers focusing on quality of service and access between cellular and IP packet switched networks. Future directions include mobile agents and control of mobile wireless ad-hoc networks. Her current research interests have extended to Wireless Networked Control Systems, specifically looking at NCS over MANETs, with research interests in this area concentrating on the network routing and effect of routing protocols on the NCS system. 展开更多
关键词 Adhoc On-Demand distance vector (AODV) routing Dynamic Source routing (DSR) Mobile Adhoc Networks (MANET) Wireless Networked Control Systems (WNCS)
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Balancing the Power Consumption Speed in Flat and Hierarchical WSN 被引量:3
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作者 Hesham Abusaimeh 《International Journal of Automation and computing》 EI 2008年第4期366-375,共10页
A combination of a cluster tree routing protocol and an Ad hoc on demand vector (AODV) routing protocol is used in the latest ZigBee standard wireless sensor networks (WSNs) technology.However,the AODV routing protoco... A combination of a cluster tree routing protocol and an Ad hoc on demand vector (AODV) routing protocol is used in the latest ZigBee standard wireless sensor networks (WSNs) technology.However,the AODV routing protocol has no means by which to take into consideration the power consumption of the nodes during the routing process.Therefore,a new approach is proposed in this paper to balance the power consumption speed and to distribute the responsibilities of routing among flat wireless sensor nodes and the three levels of hierarchical wireless sensor nodes.These three levels are based on the three types of devices,which are used in the ZigBee standard:the coordinator,the routers,and the end devices.In this paper,we have compared the original AODV routing protocol with our extension approach for the distribution of power consumption.Based on the simulation results,our new approach has achieved better performance in terms of increasing the lifetime of the flat wireless sensor network,the personal area network (PAN) coordinator,the routers,and the whole network of the hierarchical wireless sensor network.Additionally,it has better performance in terms of distributing the power consumption among the key nodes of the wireless sensor network. 展开更多
关键词 Routing protocols energy consumption Ad hoc on-demand distance vector (AODV) network lifetime wireless sensor networks (WSNs).
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Packet Drop Battling Mechanism for Energy Aware Detection in Wireless Networks 被引量:5
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作者 Ahmad F.Subahi Youseef Alotaibi +1 位作者 Osamah Ibrahim Khalaf F.Ajesh 《Computers, Materials & Continua》 SCIE EI 2021年第2期2077-2086,共10页
Network security and energy consumption are deemed to be two important components of wireless and mobile ad hoc networks(WMANets).There are various routing attacks which harm Ad Hoc networks.This is because of the uns... Network security and energy consumption are deemed to be two important components of wireless and mobile ad hoc networks(WMANets).There are various routing attacks which harm Ad Hoc networks.This is because of the unsecure wireless communication,resource constrained capabilities and dynamic topology.In order to cope with these issues,Ad Hoc On-Demand Distance Vector(AODV)routing protocol can be used to remain the normal networks functionality and to adjust data transmission by defending the networks against black hole attacks.The proposed system,in this work,identifies the optimal route from sender to collector,prioritizing the number of jumps,the battery life,and security,which are fundamental prerequisites.Researches have proposed various plans for detecting the shortest route,as well as ensuring energy conversions and defense against threats and attacks.In this regard,the packet drop attack is one of the most destructive attack against WMANet communication and hence merits special attention.This type of attack may allow the attacker to take control of the attacked hubs,which may lost packets or transmitted information via a wrong route during the packets journey from a source hub to a target one.Hence,a new routing protocol method has been proposed in this study.It applies the concept of energy saving systems to conserve energy that is not required by the system.The proposed method for energy aware detection and prevention of packet drop attacks in mobile ad hoc networks is termed the Ad Hoc On-Demand and Distance Vector–Packet Drop Battling Mechanism(AODV–PDBM). 展开更多
关键词 Wireless and mobile ad hoc networks(WMANet) packet drop attack(PDA) ad hoc on-demand distance vector(AODV) dynamic source routing(DSR) packet drop battling mechanism(PDBM)
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Improved AODV Routing Protocol Based on Link Stability and Channel Switching 被引量:3
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作者 孙文慧 李德敏 +1 位作者 张晓露 孙智乐 《Journal of Donghua University(English Edition)》 EI CAS 2014年第2期133-136,共4页
Ad hoc on-demand distance vector( AODV) routing is one of the typical reactive routing protocols of vehicular ad hoc networks( VANET). Considering link stability and channel switching can greatly improve the QoS of pr... Ad hoc on-demand distance vector( AODV) routing is one of the typical reactive routing protocols of vehicular ad hoc networks( VANET). Considering link stability and channel switching can greatly improve the QoS of protocols,in this paper,we propose a novel routing protocol: optimized cross-layer AODV( CL_ AODV) designed for VANET. It utilizes the frame transmission efficiency( FTE),path bandwidth in media access control( MAC) layer and signal-to-noise ratio( SNIR) in physical( PHY) layer to improve the link stability. In other words,it can increase packet delivery ratio effectively. In addition,end-to-end delay will be decreased based on the channel switching. According to the simulation,it is shown that the packet delivery ratio of CL_AODV is almost up to 99% and the highest compared to AODV and muti-constrained QoS AODV( MQ_ AODV). The delay of CL_AODV is almost half of MQ_ AODV's and 1 /3 of AODV's.Meanwhile,CL_AODV has the highest routing overhead or energy consuming. Because of the feature of VANET,the disadvantage can be ignored. 展开更多
关键词 link stability channel switching cross-layer ad hoc ondemand distance vector(CL_AODV)
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A reliable routing algorithm based on fuzzy Petri net in mobile ad hoc networks 被引量:2
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作者 胡志刚 马好 +1 位作者 王国军 廖麟 《Journal of Central South University of Technology》 EI 2005年第6期714-719,共6页
A novel reliable routing algorithm in mobile ad hoc networks using fuzzy Petri net with its reasoning mechanism was proposed to increase the reliability during the routing selection. The algorithm allows the structure... A novel reliable routing algorithm in mobile ad hoc networks using fuzzy Petri net with its reasoning mechanism was proposed to increase the reliability during the routing selection. The algorithm allows the structured representation of network topology, which has a fuzzy reasoning mechanism for finding the routing sprouting tree from the source node to the destination node in the mobile ad boc environment. Finally, by comparing the degree of reliability in the routing sprouting tree, the most reliable route can be computed. The algorithm not only offers the local reliability between each neighboring node, but also provides global reliability for the whole selected route. The algorithm can be applied to most existing on-demand routing protocols, and the simulation results show that the routing reliability is increased by more than 80% when applying the proposed algorithm to the ad hoc on demand distance vector routing protocol. 展开更多
关键词 mobile ad hoe network fuzzy Petri net certainty factor ad hoc on demand distance vector routing algorithm
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Predicting the Relative Retention Time (RRT) of Polybrominated Diphenyl Ethers (PBDEs) 被引量:2
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作者 Shu Shen LIU Yan LIU +1 位作者 Da Qiang YIN Lian Sheng WANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2005年第11期1559-1562,共4页
Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the relative retention time (RRT) of polybrominated diphenyl ethers (PBDEs) were predic... Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the relative retention time (RRT) of polybrominated diphenyl ethers (PBDEs) were predicted. A four-variable regression model (M30) with the correlation coefficient of 0.9816 and the root mean square errors of 0.061 was developed using a training set including 30 PBDEs. The correlation coefficient of 0.9841 and the root mean square errors of 0.054 between the values of RRT predicted by M30 and the RRT observed for 16 external PBDEs show a good predictive potential of M30. The descriptors included in the M30 represent four interactions between four pairs of atom types, i.e., atom -C= and -C=, -C= and 〉C=, 〉C= and 〉C=, -C= and -Br. 展开更多
关键词 Polybrominated diphenyl ethers (PBDEs) relative retention time (RRT) molecular electronegativity distance vector (MEDV).
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QSPR of n-Octanol/water Partition Coefficient (lgK_(ow)) for Alkyl(1-phenylsulfonyl) Cycloalkane-carboxylates 被引量:4
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作者 翟志才 柳红霞 +1 位作者 王遵尧 赵林飞 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第2期143-150,共8页
Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0... Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient (lgKow) were developed using the structural and thermodynamic parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient (R^2) was 0.9452 and the cross-validation squared correlation coefficient (Rcv^2) 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor (VIF) and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method. 展开更多
关键词 quantitative structure-property relationship (QSPR) alkyl(1-phenylsulfonyl) cycloalkane-carboxylate density functional theory (DFT) n-octanol/water partition coefficient (lgKow) molecular electronegativity distance vector (MEDV)
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On QSAR Study of Stereoselectivity for Wittig Reaction 被引量:2
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作者 陈志涛 周鹏 +1 位作者 李根容 李志良 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第1期68-72,共5页
Molecular structures of reactants were characterized by molecular electronegativity distance vector (VHMED) considering hydrogen association. A reasonable molecular modeling equation with 4-parameters was achieved f... Molecular structures of reactants were characterized by molecular electronegativity distance vector (VHMED) considering hydrogen association. A reasonable molecular modeling equation with 4-parameters was achieved for quantitative structure-property/activity relationship (QSPR/QSAR) by stepwise multiple regression (SMR) that the variable was introduced item by item in significant level order. A high correlation coefficient (R = 0.980) demonstrates that the model is able to well express a quantitative relation between stereoselectivity and the reactant structures as quantitative structure-reactivity/stereoselectivity relationship (QSRR/QSSR). The multiple correlation coefficient (Rcv= 0.964) was tested through cross-validation with the leave-one-out (LOO) procedure. The above results show that the model possesses high estimation stability and good prediction ability between the amount of both cis and trans isomers in products and reactants. 展开更多
关键词 quantitative structure-activity relationship (QSAR) quantitative structure.reactivity relationship (QSRR) quantitative structure-stereoselectivity relationship (QSSR) stereoselective Wittig reaction molecular electronegativity distance vector (VHMED)
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Study on the Quantitative Relationship between the Structure and Toxicity of Organophosphorus Pesticide 被引量:1
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作者 莫凌云 覃如琼 +2 位作者 覃礼堂 曾鸿鹄 梁延鹏 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第10期1473-1478,共6页
The molecular electronegativity distance vector(MEDV) was applied to characterize the molecular structures of 30 organophosphorous compounds. Optimum MEDV descriptors were selected by using the variable selection an... The molecular electronegativity distance vector(MEDV) was applied to characterize the molecular structures of 30 organophosphorous compounds. Optimum MEDV descriptors were selected by using the variable selection and modeling method based on the prediction(VSMP) technique. The quantitative structure-toxicity relationship(QSTR) model was built for acute toxicity(96h pLC50) of organophosphorous compounds to steelhead. The developed QSTR model with strictly internal and external validations presents relatively high correlation coefficient(R2) of 0.9518, leave-one-out(LOO) cross-validated correlation coefficient(Q2LOO) of 0.9355, and leave-many-out(LMO) cross-validated correlation coefficient(Q2LMO) of 0.9290. The robustness of the model was confirmed by the y-randomization test(R2yrand = 0.0772 and Q2 yrand = –0.5313) and bootstrapping(R2bstr = 0.9502 and Q2 bstr = 0.9177) method. The result of external validation, Q2F1 = 0.9336, Q2F2 = 0.9336, Q2F3 = 0.9447, r2 m = 0.8120, and CCC = 0.9602, shows that the QSTR model has a high predictive ability. 展开更多
关键词 molecular electronegativity distance vector(MEDV) QSTR ORGANOPHOSPHORUS pLC50
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Prediction of the Aqueous Solubilities of Polychlorinated Biphenyls 被引量:1
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作者 ShuShenLIU ShiHaiCUI LianShengWANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2004年第4期467-470,共4页
Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the aqueous solubilities of polychlorinated biphenyls (PCBs) were predicted. A three-variab... Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the aqueous solubilities of polychlorinated biphenyls (PCBs) were predicted. A three-variable regression equation with correlation coefficient of 0.9739 and the root mean square errors of 0.26 was developed. The descriptors included in the equation represent three interactions between three pairs of atomic types, i.e., atom -C= and >C=, -C= and -Cl, and -Cl and -Cl. It has been proved that the aqueous solubilities of 137 PCB congeners can be accurately predicted as long as there are more than 65 calibration compounds. 展开更多
关键词 Polychlorinated biphenyls (PCBs) aqueous solubility molecular electronegativity distance vector (MEDV).
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MEDV-13 for QSRR of 62 Polychlorinated Naphthalenes 被引量:1
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作者 Shu Shen LIU Chun Sheng YIN Lian Sheng WANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2002年第8期791-794,共4页
A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative ret... A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative retention indices (RIs) of PCNs. Using multiple linear regression, a 4-variable quantitative structure-retention relationship (QSRR) with the correlation coefficient of estimations (r) being 0.9912 and the root mean square error of estimations (RMSEE) being 31.4 and the correlation coefficient of predictions (q) and the root mean square error of predictions (RMSEP) in the leave-one-out procedure are 0.9898 and 33.76, respectively. 展开更多
关键词 Molecular electronegativity distance vector (MEDV) polychlorinated naphthalene (PCN) gas chromatographic relative retention indice (RI) multiple linear regression (MLR).
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Location Prediction for Improved Human Safety at Complex Environments
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作者 S.G.Siddharth G.M.Tamilselvan C.Venkatesh 《Computers, Materials & Continua》 SCIE EI 2022年第6期5219-5234,共16页
In underground operation,primary consideration is safety.In recent decades,for minimizing accident and for preventing major economic losses and casualties,wireless sensors are used by various large mineral countries t... In underground operation,primary consideration is safety.In recent decades,for minimizing accident and for preventing major economic losses and casualties,wireless sensors are used by various large mineral countries through early warning.The Improved DV-Hop Localization Algorithm(IDVHLA)is used in existing works for doing this.However,accurate anchor node detection is impossible in existing works with the malicious nodes presence,where there won’t be any accurate sharing of anchor node’s location information.In case of emergency situation,faster communication is a highly complex one.A technique calledModified Distance Vector Hop based Multipath Routing Protocol(MDVHMRP)is introduced in this proposed research work for resolving this.In this work,to detect anchor node position,a Modified Distance Vector Hop technique is introduced.This research work considers time taken and session time for computing neighbour node’s presence in addition to hop count values.Malicious nodes presence can be avoided by considering session time in neighbour node presence detection.The alert message are send by people in emergency crisis to sever in initial condition.Then Dynamic Source Routing(DSR)routing protocol is used for doing immediate route path selection.In case of route path failure,for ensuring uninterrupted communication and faster communication,this work introduces amulti path routing.Themodified distance vector hop technique is used for predicting anchor node location information and predicted information will be transmitted.In NS2 simulation environment,overall evaluation of this research work is carried out.When compared with available techniques,localization accuracy is enhanced by proposed technique as proven in experimental results. 展开更多
关键词 distance vector hop uninterrupted communication multipath routing anchor node LOCALIZATION
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