Search results for: Xia Yang

Authors: Yang Li, Xiaorong Guan, Cheng Xu

Abstract:

In order to design a suitable control scheme for human extremity exoskeleton, the interaction force control scheme with traditional PI controller was presented, and the simulation study of the electromechanical system of the human extremity exoskeleton was carried out by using a MATLAB/Simulink module. By analyzing the simulation calculation results, it was shown that the traditional PI controller is not very suitable for every movement speed of human body. So, at last the fuzzy self-adaptive PI controller was presented to solve this problem. Eventually, the superiority and feasibility of the fuzzy self-adaptive PI controller was proved by the simulation results and experimental results.

Keywords: human extremity exoskeleton, interaction force control scheme, simulation study, fuzzy self-adaptive pi controller, man-machine coordinated walking, bear payload

Procedia PDF Downloads 362

Authors: Daomao Yang, Qizhi Wang

Abstract:

Monoterpenoids are mainly found in plant essential oils and they are ideal substrates for biotransformation into oxygen-containing derivatives with important commercial value due to their low price and simple structure. In this paper, eleven strains of endophytic fungi from Praxelis clematidea were used as test strains to conduct the whole cell biotransformation of the monoterpenoids: (+)-limonene, (-)-limonene and myrcene. The fungi were inoculated in 50 ml Sabouraud medium and incubated at 30 ℃ with the agitation of 150 r/min for 6 d, and then 0.5% (v/v) substrates were added into the medium and biotransformed for further 3 d. Afterwards the cultures were filtered, and extracted using equal volume of ethyl acetate. The metabolites were analyzed by GC-MS technique with NIST database. The Total Ion Chromatogram of the extractions from the eleven strains showed that the main product of (+)- and (-)-limonene biotransformation was limonene-1,2-diol, while it is limonene and linalool oxide for biotransformation of myrcene. This work will help screen the microorganisms to biotransform the monoterpenes.

Keywords: endophytic fungi, (+)–limonene, (-)–limonene, myrcene

Procedia PDF Downloads 126

Authors: Shu-Bo Yang, Wei Wu, Yuan-Heng Liu

Abstract:

This research aims to design a heat-exchanger type of methanol reformer coupled with a preheating design in gPROMS® environment. The endothermic methanol steam reforming reaction (MSR) and the exothermic preferential oxidation reaction (PROX) occur in the inner tube and the outer tube of the reformer, respectively. The effective heat transfer manner between the inner and outer tubes is investigated. It is verified that the countercurrent-flow type reformer provides the higher hydrogen yield than the cocurrent-flow type. Since the hot spot temperature appears in the outer tube, an improved scheme is proposed to suppress the hot spot temperature by splitting the excess air flowing into two sites. Finally, an optimization algorithm for maximizing the hydrogen yield is employed to determine optimal operating conditions.

Keywords: methanol reformer, methanol steam reforming, optimization, simulation

Procedia PDF Downloads 331

Authors: Ching-Ju Hsiao, Mao-Chen Huang, Pei-Fan Chen, Ruo-Yun Chung, Jiun-Hua Chou, Chih-Hui Yang, Keng-Shiang Huang, Jei-Fu Shaw

Abstract:

Chlorophyll has many benefits for human body. It is known to improve the health of the circulatory, digestive, immune and detoxification systems of the body. However, Chl can’t be preserved at the environment of high temperature and light exposure for a long time due to it is chemical structure is easily degradable. This characteristic causes that human body is difficult to absorb Chl effective components. In order to solve this problem, we utilize polycaprolactone (PCL) polymer encapsulation technology to increase the stability of Chl. In particular, we also established a microfluidic platform provide the control of composite beads diameter. The new composite beads is potential to be a health food. Result show that Chl effective components via the microfludic platform can be encapsulated effectively and still preserve its effective components.

Keywords: chlorophyll, PCL, PVA, microfluidic

Procedia PDF Downloads 554

Authors: Yanqi Yang, Chongshan Liao, Cheuk Hin Ho, Susan Bridges

Abstract:

Aim: To investigate student’s perceptions of using e-models in an inquiry-based curriculum. Approach: 52 second-year dental students completed a pre- and post-test questionnaire relating to their perceptions of e-models and their use in inquiry-based learning. The pre-test occurred prior to any learning with e-models. The follow-up survey was conducted after one year's experience of using e-models. Results: There was no significant difference between the two sets of questionnaires regarding student’s perceptions of the usefulness of e-models and their willingness to use e-models in future inquiry-based learning. Most of the students preferred using both plaster models and e-models in tandem. Conclusion: Students did not change their attitude towards e-models and most of them agreed or were neutral that e-models are useful in inquiry-based learning. Whilst recognizing the utility of 3D models for learning, student's preference for combining these with solid models has implications for the development of haptic sensibility in an operative discipline.

Keywords: e-models, inquiry-based curriculum, education, questionnaire

Procedia PDF Downloads 430

Authors: Win-Jin Chang, Haw-Long Lee, Yu-Ching Yang

Abstract:

In this study, we use the atomic-scale finite element method to investigate the mechanical behavior of the armchair- and zigzag-structured nanoporous graphene sheets with the clamped-free-free-free boundary condition under tension and shear loadings. The effect of porosity on Young’s modulus and shear modulus of nanoporous graphene sheets is obvious. For the armchair- and zigzag-structured nanoporous graphene sheets, Young’s modulus and shear modulus decreases with increasing porosity. Young’s modulus and shear modulus of zigzag graphene are larger than that of armchair one for the same porosity. The results are useful for application in the design of nanoporous graphene sheets.

Keywords: graphene, nanoporous, Young's modulus, shear modulus

Procedia PDF Downloads 397

Authors: Yong-Su Jo, Seung-Min Yang, Seok Hong Min, Tae Kwon Ha

Abstract:

The synthesis of nickel nanoparticles by the reduction of nickel chloride with hydrazine in an aqueous solution. The effect of hydrazine concentration on batch-processed particle characteristics was investigated using Field Emission Scanning Electron Microscopy (FESEM). Both average particle size and geometric standard deviation (GSD) were decreasing with increasing hydrazine concentration. The continuous synthesis of nickel nanoparticles by microemulsion method was also studied using FESEM and X-ray Diffraction (XRD). The average size and geometric standard deviation of continuous-processed particles were 87.4 nm and 1.16, respectively. X-ray diffraction revealed continuous-processed particles were pure nickel crystalline with a face-centered cubic (fcc) structure.

Keywords: nanoparticle, hydrazine reduction, continuous process, microemulsion method

Procedia PDF Downloads 456

Authors: Yang Jiayue, Liang Junwen

Abstract:

Case interviews with 12 mothers of hearing-impaired children in Beijing found that families with hard-of-hearing children make all-out efforts for rescue and rehabilitation until they exhaust family resources, they travel to work places, homes, and rehabilitation institutions every day, and social relations gradually shrink inward. In the stigmatized social environment, children with hearing impairment find it difficult to integrate into regular communication and gradually return to a silent world; their parents also suffer from social discrimination and affiliate stigma, and they gradually reduce contact with others. Finally, families with hearing-impaired children become invisible people in society; the "deafness" of children leads families to "loss of voice."

Keywords: family with hearing-impaired children, social retreat, social exclusion, stigma

Procedia PDF Downloads 74

Authors: Young Cheol Choi, Eun-Jin Moon, Sung-Won Yoo, Sang-Hwa Jung, In-Hwan Yang

Abstract:

Stainless steel slag (STS) is a by-product generated from the stainless steel refining process. The recycling of STS produced in Korea for construction applications is limited due to its poor hydraulic properties. On the other hand, STS has high carbonation reactivity to CO2 as it contains gamma-C2S content. This material is ideal for mineral carbonation which is one of the techniques proposed for carbon emission reduction. The objective of this study is to investigate the feasibility of developing a zero-cement STS binder activated by carbonation as alternative cementitious material. The quantitative analyses for CO2 uptake of STS powder and STS blended cement were investigated using thermogravimetric analysis (TGA), X-ray diffraction (XRD). In addition, the compressive strength and microstructure of STS pastes after CO2 curing were evaluated. Test results showed that STS can be activated by carbonation to gain a sufficient strength as alternative cementitious material.

Keywords: gamma-C2S, CO2 uptake, carbonation, stainless steel slag

Procedia PDF Downloads 463

Authors: Bo Yang, Hali̇l Ceylan, Ali Ulvi̇ Uzer

Abstract:

This experimental study was performed to investigate the effect of biofuel co-products (BCPs) with sulfur-free lignin addition on the unconsolidated on strength and durability behavior in pavement soil stabilization subjected to freezing–thawing cycles. For strength behavior, a series of unconfined compression tests were conducted. Mass losses were also calculated after freezing–thawing cycles as criteria for durability behavior. To investigate the effect of the biofuel co-products on the durability behavior of the four type’s soils, mass losses were calculated after 12 freezing–thawing cycles. The co-products tested are promising additives for improving durability under freeze-thaw conditions, and each type has specific advantages.

Keywords: durability, mass lose, freezing–thawing test, bio-energy co-product, soil stabilization

Procedia PDF Downloads 374

Authors: Hsueh-Cheng Yang

Abstract:

The generation and design of compound involute spur gearings can be used in gear pump. A compound rack cutter with asymmetric involute teeth is presented for determining the mathematical model of compound gear pumps. This paper covers the following topics: (a) generation and geometry of compound rack cutter is presented and used to generate a compound gear and a compound pinion. (b) Based on the developed compound gears, stress analysis was performed for the symmetric gears and the asymmetric gears. Comparing the results of the stress analysis for the asymmetric involute teeth is superior to the symmetric involute teeth. A numerical example that illustrates the developed compound rack cutter is represented.

Keywords: compound, involute teeth, gear pump, rack cutter

Procedia PDF Downloads 371

Authors: Zhenzhong Yang

Abstract:

Herbal medicines are important supplements to chemical drugs and usually consist of a complex mixture of constituents. The current quality control strategy of herbal medicines is mainly based on chemical markers, which largely failed to owe to the markers, not reflecting the herbal medicines’ multiple mechanisms of action. Herein, a bioactive chemical markers based strategy was proposed and applied to the quality assessment and control of herbal medicines. This strategy mainly includes the comprehensive chemical characterization of herbal medicines, bioactive chemical markers identification, and related quantitative analysis methods development. As a proof-of-concept, this strategy was applied to a Panax notoginseng derived herbal medicine. The bioactive chemical markers based strategy offers a rational approach for quality assessment and control of herbal medicines.

Keywords: bioactive chemical markers, herbal medicines, quality assessment, quality control

Procedia PDF Downloads 177

Authors: Yu-Ching Yang, Haw-Long Lee, Win-Jin Chang

Abstract:

The present work numerically analyzes the transient heat transfer in the absorber plates of a flat-plate solar collector based on the dual-phase-lag (DPL) heat conduction model. An efficient numerical scheme involving the hybrid application of the Laplace transform and control volume methods is used to solve the linear hyperbolic heat conduction equation. This work also examines the effect of different medium parameters on the behavior of heat transfer. Results show that, while the heat-flux phase lag induces thermal waves in the medium, the temperature-gradient phase lag smoothens the thermal waves by promoting non-Fourier diffusion-like conduction into the medium.

Keywords: absorber plates, dual-phase-lag, non-Fourier, solar collector

Procedia PDF Downloads 390

Authors: Jung–Min Yang

Abstract:

Solvability of the model matching problem for input/output switched asynchronous sequential machines is discussed in this paper. The control objective is to determine the existence condition and design algorithm for a corrective controller that can match the stable-state behavior of the closed-loop system to that of a reference model. Switching operations and correction procedures are incorporated using output feedback so that the controlled switched machine can show the desired input/output behavior. A matrix expression is presented to address reachability of switched asynchronous sequential machines with output equivalence with respect to a model. The presented reachability condition for the controller design is validated in a simple example.

Keywords: asynchronous sequential machines, corrective control, model matching, input/output control

Procedia PDF Downloads 342

Authors: Zhaoming Yang, Qi Xiang, Qian He, Michael Havbro Faber, Enrico Zio, Huai Su, Jinjun Zhang

Abstract:

Resilience is one of the key factors for system safety assessment and optimization, and resilience studies of natural gas pipeline systems (NGPS), especially in terms of process descriptions, are still being explored. Based on the three main stages, which are function loss process, recovery process, and waiting process, the paper has built functions and models which are according to the practical characteristics of NGPS and mainly analyzes the characteristics of deterministic interruptions. The resilience of NGPS also considers the threshold of the system function or users' satisfaction. The outcomes, which quantify the resilience of NGPS in different evaluation views, can be combined with the max flow and shortest path methods, help with the optimization of extra gas supplies and gas routes as well as pipeline maintenance strategies, the quick analysis of disturbance effects and the improvement of NGPS resilience evaluation accuracy.

Keywords: natural gas pipeline system, resilience, process modeling, deterministic disturbance

Procedia PDF Downloads 125

Authors: Patrick T. I. Lam, Wenjing Yang

Abstract:

A smart city project embraces benefits and costs which can be classified under direct and indirect categories. Externalities come into the picture, but they are often difficult to quantify. Despite this barrier, policy makers need to carry out cost-benefit analysis to justify the huge investments needed to make a city smart. The recent trend is towards the engagement of the private sector to utilize their resources and expertise, especially in the Information and Communication Technology (ICT) areas, where innovations blossom. This study focuses on the identification of costs (on a life cycle basis) and benefits associated with smart city project developments based on a comprehensive literature review and case studies, where public-private partnerships would warrant consideration, the related costs and benefits are highlighted. The findings will be useful for policy makers of cities.

Keywords: smart city projects, costs and benefits, identification, public-private partnerships

Procedia PDF Downloads 337

Authors: Xi Yang, Bulent Chavdar, Alan Vonseggern, Taylan Altan

Abstract:

Fracture in hot precision forging of engine valves was investigated in this paper. The entire valve forging procedure was described and the possible cause of the fracture was proposed. Finite Element simulation was conducted for the forging process, with commercial Finite Element code DEFORMTM. The effects of material properties, the effect of strain rate and temperature were considered in the FE simulation. Two fracture criteria were discussed and compared, based on the accuracy and reliability of the FE simulation results. The selected criterion predicted the fracture location and shows the trend of damage increasing with good accuracy, which matches the experimental observation. Additional modification of the punch shapes was proposed to further reduce the tendency of fracture in forging. Finite Element comparison shows a great potential of such application in the mass production.

Keywords: hotforging, engine valve, fracture, tooling

Procedia PDF Downloads 277

Authors: Manikanta Prasad Banda, Che Hua Yang

Abstract:

Anti-symmetric wave propagation along the particle motion of the wedge waves is known as anti-symmetric flexural (ASF) modes which travel along the wedge tips of the mid-plane apex with a small truncation. This paper investigates the characteristics of the ASF modes propagation with the wedge tip crack. The simulation and experimental results obtained by a three-dimensional (3-D) finite element model explained the contact acoustic non-linear (CAN) behavior in explicit dynamics in ABAQUS and the ultrasonic non-destructive testing (NDT) method is used for defect detection. The effect of various parameters on its high and low-level conversion modes are known for complex reflections and transmissions involved with direct reflections and transmissions. The results are used to predict the location of crack through complex transmission and reflection coefficients.

Keywords: ASF mode, crack detection, finite elements method, laser ultrasound technique, wedge waves

Procedia PDF Downloads 134

Authors: Yawen Xia, Rubi Yang, Jing Zhao

Abstract:

We examine the environmental, social, and governance (ESG) decision-making of companies during turbulent times like COVID-19. We find that firms’ ESG reputation risk comove with their industry and local peers, suggesting that managers may follow their industry and local counterparts in engaging in irresponsible activities. Moreover, the comovement in reputation risk is attenuated during the COVID-19 pandemic. Further analyses suggest that the reduction in comovement varies by state-level partisanship and death rate during the pandemic. Comovement in reputation risk declines more significantly in the Democratic states with stringent social distancing policies and in states with higher infection severity. Our findings suggest that social distancing provisions during COVID-19 may lead to a reduction in social activities and information sharing among enterprise managers.

Keywords: ESG, Covid, peer pressure, local comovement, orporate governance

Procedia PDF Downloads 27

Authors: Bin Yang, Xiaofang Chen, Guangxin Wang

Abstract:

Zinc coating as a sacrificial protection plays an important role in the traditional steel anticorrosion field. Adding second-phase reinforcement particles into zinc matrix is an interesting approach to further enhance its corrosion performance. In this paper, pure Zn and Zn–graphene composite coatings of different graphene contents were prepared by direct current electrodeposition on 304 stainless steel substrate. The coatings were characterized by XRD, SEM/EDS, and Raman spectroscopy. Tafel polarization and electrochemical impedance spectroscopic methods were used to study their corrosion behavior. Result obtained have shown that the concentration of grapheme oxide (GO) in zinc sulfate bath has an important effect on textured structure and surface morphology of Zn–graphene composite coatings. The coating prepared with 1.0g/L GO has shown the best corrosion resistance compared to other coatings prepared in this study.

Keywords: Zn-graphene coatings, electrodeposition, microstructure, corrosion behavior

Procedia PDF Downloads 259

Authors: Li Qiang, Yang Ze-Ming, Liu Bao-Xu, Jiang Zheng-Wei

Abstract:

With the increasing complexity of cyberspace security, the cyber-attack attribution has become an important challenge of the security protection systems. The difficult points of cyber-attack attribution were forced on the problems of huge data handling and key data missing. According to this situation, this paper presented a reasoning method of cyber-attack attribution based on threat intelligence. The method utilizes the intrusion kill chain model and Bayesian network to build attack chain and evidence chain of cyber-attack on threat intelligence platform through data calculation, analysis and reasoning. Then, we used a number of cyber-attack events which we have observed and analyzed to test the reasoning method and demo system, the result of testing indicates that the reasoning method can provide certain help in cyber-attack attribution.

Keywords: reasoning, Bayesian networks, cyber-attack attribution, Kill Chain, threat intelligence

Procedia PDF Downloads 449

Authors: Hailang Yang

Abstract:

To ensure the confidentiality and integrity of speech signals in communication transmission, this paper proposes a voice signal encryption scheme based on chaotic theory. Firstly, the scheme utilizes chaotic mapping to generate a key stream and then employs the key stream to perform bitwise exclusive OR (XOR) operations for encrypting the speech signal. Additionally, the scheme utilizes a chaotic hash function to generate a Message Authentication Code (MAC), which is appended to the encrypted data to verify the integrity of the data. Subsequently, we analyze the security performance and encryption efficiency of the scheme, comparing and optimizing it against existing solutions. Finally, experimental results demonstrate that the proposed scheme can resist common attacks, achieving high-quality encryption and speed.

Keywords: chaotic theory, XOR encryption, chaotic hash function, Message Authentication Code (MAC)

Procedia PDF Downloads 50

Authors: H. M. Mobarak, Helen Wu, Chunhui Yang

Abstract:

In this study, an analytical model is developed to study crack breathing behavior under the effect of crack location and unbalance force. Crack breathing behavior is determined using effectual bending angle by studying the transient change in closed area of the crack. The status of the crack of a balanced shaft is symmetrical about shaft rotational angle and the duration of each crack status remains unchanged. The global stiffness of the balanced shaft is independent of crack location. Different crack breathing behavior for the unbalanced shaft has been observed. The influence of crack location on the unbalanced shaft stiffness can be divided into three regions. When the crack is located between 0.3L and 0.8335L, where L is the total length of the shaft, the unbalanced shaft is less stiff and when located outside this region it is stiffer than the balanced shaft. It was also found that unbalanced shaft stiffness has a maximum value with a crack at 0.1946L, a minimum value at 0.8053L and same value as balanced shaft at 0.3L and 0.8335L.

Keywords: cracked shaft, crack location, shaft stiffness, unbalanced force

Procedia PDF Downloads 306

Authors: Gui Yewei, Du Yanxia, Xiao Guangming, Liu Lei, Wei Dong, Yang Xiaofeng

Abstract:

A phase change material (PCM) is a substance which absorbs a large amount of energy when undergoing a change of solid-liquid phase. The good physical and chemical properties of C or SiC foam reveal the possibility of using them as a thermal conductivity enhancer for the PCM. C or SiC foam composite PCM has a high effective conductivity and becomes one of the most interesting thermal storage techniques due to its advantage of simplicity and reliability. The paper developed a numerical method to simulate the heat transfer of SiC and C foam composite PCM, a finite volume technique was used to discretize the heat diffusion equation while the phase change process was modeled using the equivalent specific heat method. The effects of the porosity were investigated based on the numerical method, and the effects of the geometric model of the microstructure on the equivalent thermal conductivity was studies.

Keywords: SiC foam, composite, phase change material, heat transfer

Procedia PDF Downloads 509

Authors: Po-Wen Chen, Jin-Yu Wu, Md. Manirul Ali, Yang Peng, Chen-Te Chang, Der-Jun Jan

Abstract:

Dynamics of cathode spot has become a major part of vacuum arc discharge with its high academic interest and wide application potential. In this article, using a three-dimensional statistical model, we simulate the distribution of the ignition probability of a new cathode spot occurring in different magnetic pressure on old cathode spot surface and at different arcing time. This model for the ignition probability of a new cathode spot was proposed in two typical situations, one by the pure isotropic random walk in the absence of an external magnetic field, other by the retrograde motion in external magnetic field, in parallel with the cathode surface. We mainly focus on developed relationship between the ignition probability density distribution of a new cathode spot and the external magnetic field.

Keywords: cathode spot, vacuum arc discharge, transverse magnetic field, random walk

Procedia PDF Downloads 433

Authors: Chen Xi, Liu Xuebing, Lao Xueru, Kuan Sinman, Jiang Yike, Wang Hanwei, Yang Xiaolang, Zhou Junjie, Xie Jinpeng

Abstract:

To further promote the development of smart cities, the microscopic "nerve endings" of the City Intelligent Model (CIM) are extended to be more sensitive. In this paper, we develop a pedestrian trajectory twin terminal based on the CIM and CNN technology. It also uses 5G networks, architectural and geoinformatics technologies, convolutional neural networks, combined with deep learning networks for human behavior recognition models, to provide empirical data such as 'pedestrian flow data and human behavioral characteristics data', and ultimately form spatial performance evaluation criteria and spatial performance warning systems, to make the empirical data accurate and intelligent for prediction and decision making.

Keywords: urban planning, urban governance, CIM, artificial intelligence, sustainable development

Procedia PDF Downloads 418

Authors: Yingchen Yang

Abstract:

Ocean waves are a rich renewable energy source that is nearly untapped to date, even though many wave energy conversion (WEC) technologies are currently under development. The present work discusses a vertical-axis WEC rotor for power generation. The rotor was specially designed to allow easy rearrangement of the same blades to achieve different rotor configurations and result in different wave-rotor interaction behaviors. These rotor configurations were tested in a wave tank under various wave conditions. The testing results indicate that all the rotor configurations perform unidirectional rotation about the vertical axis in waves, but the response characteristics are somewhat different. The rotor's unidirectional rotation about its vertical axis is essential in wave energy harvesting since it makes the rotor respond well in a wide range of the wave frequency and in any wave propagation directions. Result comparison among different configurations leads to a preferred rotor design for further hydrodynamic optimization.

Keywords: unidirectional rotation, vertical axis rotor, wave energy conversion, wave-rotor interaction

Procedia PDF Downloads 171

Authors: Xia Chen, Hua-Quan Yang, Shi-Hua Zhou

Abstract:

Alkali-active sandstone aggregate was ground by vertical and ball mill into particles with residue over 45 μm less than 12%, and investigations have been launched on particles distribution and characterization of ground sandstone powder, fluidity, heat of hydration, strength as well as hydration products morphology of pastes with incorporation of ground sandstone powder. Results indicated that ground alkali-active sandstone powder with residue over 45 μm less than 8% was easily obtainable, and specific surface area was more sensitive to characterize its fineness with extension of grinding length. Incorporation of sandstone powder resulted in higher water demand and lower strength, advanced hydration of C₃A and C₂S within 3days and refined pore structure. Based on its manufacturing, characteristics and influence on properties of pastes, it was concluded that sandstone powder was a good selection for use in concrete as mineral admixture.

Keywords: concrete, mineral admixture, hydration, structure

Procedia PDF Downloads 326

Authors: Haw-Long Lee, Win-Jin Chang, Yu-Ching Yang

Abstract:

In this study, we use the atomic-scale finite element method to investigate the vibrational behavior of the armchair- and zigzag-structured nanoporous graphene layers with different size under the SFSF and CFFF boundary conditions. The fundamental frequencies computed for the graphene layers without pore are compared with the results of previous studies. We observe very good correspondence of our results with that of the other studies in all the considered cases. For the armchair- and zigzag-structured nanoporous graphene layers under the SFSF and CFFF boundary conditions, the frequencies decrease as the size of the nanopore increase. When the positions of the pore are symmetric with respect to the center of the graphene, the frequency of the zigzag pore graphene is higher than that of the armchair one.

Keywords: atomic-scale finite element method, graphene, nanoporous, natural frequency

Procedia PDF Downloads 361

Authors: Esmat Mohammadinasab

Abstract:

The aim of this paper is to investigate theoretically and establish a predictive model for determination LogP of armchair polyhex BN nanotubes by using simple descriptors. The relationship between the octanol-water partition coefficient (LogP) and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory (DFT) electric moments and physico-chemical properties of those nanotubes are calculated. The DFT method performed based on the Becke’s 3-parameter formulation with the Lee-Yang-Parr functional (B3LYP) method and 3-21G standard basis sets. For the first time, the relationship between partition coefficient and different properties of polyhex BN nanotubes is investigated.

Keywords: topological indices, quantum descriptors, DFT method, nanotubes

Procedia PDF Downloads 335