Search results for: armchair%20graphene%20nanoribbon

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 360

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 323

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 307

Authors: Milad Zoghi, M. Zahangir Kabir

Abstract:

Performance of armchair graphene nanoribbon (AGNR) resonant tunneling diodes (RTD) alter if they go under strain. This may happen due to either using stretchable substrates or real working conditions such as heat generation. Therefore, it is informative to understand how mechanical deformations such as uniaxial strain can impact the performance of AGNR RTDs. In this paper, two platforms of AGNR RTD consist of width-modified AGNR RTD and electric-field modified AGNR RTD are subjected to both compressive and tensile uniaxial strain ranging from -2% to +2%. It is found that characteristics of AGNR RTD markedly change under both compressive and tensile strain. In particular, peak to valley ratio (PVR) can be totally disappeared upon strong enough strain deformation. Numerical tight binding (TB) coupled with Non-Equilibrium Green's Function (NEGF) is derived for this study to calculate corresponding Hamiltonian matrices and transport properties.

Keywords: armchair graphene nanoribbon, resonant tunneling diode, uniaxial strain, peak to valley ratio

Procedia PDF Downloads 141

Authors: Morteza Keshavarz

Abstract:

In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

Procedia PDF Downloads 321

Authors: Roderick Melnik, Sanjay Prabhakar

Abstract:

The relaxed state of graphene nanostructures due to externally applied tensile stress along both the armchair and zigzag directions are analyzed in detail. The results, obtained with the Finite Element Method (FEM), demonstrate that the amplitude of ripple waves in such nanostructures increases with temperature. Details of the multi-scale multi-physics computational procedure developed for this analysis are also provided.

Keywords: nanostructures, modeling, coupled processes, computer-aided design, nanotechnological applications

Procedia PDF Downloads 275

Authors: Guram Adamashvili

Abstract:

Surface plasmon polariton is a surface optical wave which undergoes a strong enhancement and spatial confinement of its wave amplitude near an interface of two-dimensional layered structures. Phosphorene (single-layer black phosphorus) and other two-dimensional anisotropic phosphorene-like materials are recognized as promising materials for potential future applications of surface plasmon polariton. A theory of an optical breather of self-induced transparency for surface plasmon polariton propagating in monolayer or few-layer phosphorene is developed. A theory of an optical soliton of self-induced transparency for surface plasmon polariton propagating in monolayer or few-layer phosphorene have been investigated earlier Starting from the optical nonlinear wave equation for surface TM-modes interacting with a two-dimensional layer of atomic systems or semiconductor quantum dots and a phosphorene monolayer (or other two-dimensional anisotropic material), we have obtained the evolution equations for the electric field of the breather. In this case, one finds that the evolution of these pulses become described by the damped Bloch-Maxwell equations. For surface plasmon polariton fields, breathers are found to occur. Explicit relations of the dependence of breathers on the local media, phosphorene anisotropic conductivity, transition layer properties and transverse structures of the SPP, are obtained and will be given. It is shown that the phosphorene conductivity reduces exponentially the amplitude of the surface breather of SIT in the process of propagation. The direction of propagation corresponding to the maximum and minimum damping of the amplitude are assigned along the armchair and zigzag directions of black phosphorus nano-film, respectively. The most rapid damping of the intensity occurs when the polarization of breather is along the armchair direction.

Keywords: breathers, nonlinear waves, solitons, surface plasmon polaritons

Procedia PDF Downloads 116

Authors: Serkan Caliskan

Abstract:

The aim of this study is to understand the spin-resolved properties of ZnO armchair and zigzag nanoribbons. The spin polarization can be induced by either geometry of the nanoribbons or ferromagnetic electrodes. Hence, spin-dependent behavior is revealed in these nanostructures in the absence of external magnetic field. Both electronic structure and magnetic properties of the nanoribbons are analyzed, employing first-principles calculations through Density Functional Theory. The relevant properties using the spin-dependent band structure, conductance, transmission, density of states and magnetic moment are elucidated. These results can be utilized to describe the nanoscale structures and stimulate the experimental works.

Keywords: first principles, spin polarized transport, ZnO device, ZnO nanoribbons

Procedia PDF Downloads 156

Authors: Zeinab Jokar, Mohammad Reza Moslemi

Abstract:

In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of the band gap of a graphene nanoribbon by changing its width.

Keywords: AGNR, antidot, atomistic toolKit, vacancy

Procedia PDF Downloads 941

Authors: Sajjad Seifoori

Abstract:

Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).

Keywords: impact, molecular dynamic, graphene, spring mass

Procedia PDF Downloads 295

Authors: I-Ling Chang, Jer-An Chen

Abstract:

The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

Procedia PDF Downloads 365

Authors: T. J. Laws-Nicola

Abstract:

Henry Russell was best known as a composer of more than 300 songs. Many of his compositions were popular for both their sentimental texts, as in ‘The Old Armchair,’ and those of a more political nature, such as ‘Woodsman, Spare That Tree!’ Indeed, Russell had written such songs of advocacy as those associated with abolitionism (‘The Slave Ship’) and environmentalism (‘Woodsman, Spare that Tree!’). ‘The Maniac’ is his only composition addressing the issue of institutionalization. The text is borrowed and adapted from the monodrama The Captive by M.G. ‘Monk’ Lewis. Through an analysis of form, harmony, melody, text, and thematic development and interactions between text and music we can approach a clearer understanding of ‘The Maniac’ and how the text and music interact. Select periodicals, such as The London Times, provide contemporary critical review for ‘The Maniac.’ Additional nineteenth century songs whose texts focus on madness and/or institutionalization will assist in building a stylistic and cultural context for ‘The Maniac.’ Through comparative analyses of ‘The Maniac’ with a body of songs that focus on similar topics, we can approach a clear understanding of the song as a vehicle for deinstitutionalization.

Keywords: 19th century song, institutionalization, M. G. Lewis, Henry Russell

Procedia PDF Downloads 497

Authors: Nnedum Obiajuru Anthony Ugochukwu, Ezechukwu Emmanuel Ntomchukwu

Abstract:

The research investigated the importance of marketing and customer relationship management in post-consolidated banks in achieving success and survival in the face of intense competition and global economic meltdown. The problem lies in the fact that during the pre-consolidation era in the banking industry in Nigeria, banks were comfortable transacting their businesses from their armchairs. Little attention was paid to marketing by banks as a veritable means of achieving and consolidating their profit position. This situation, no doubt sustained because banks were more or less currency exchange centers where customers buy and sell foreign exchange which was highly demanded, but in very short supply. Today, deregulation and consolidation of banks in Nigeria have tremendously increased the tempo of activities in the banking industry, and competition has become very severe among banks. The weak link in the success of post-consolidated banks in Nigeria is the utter neglect, and light or unserious consideration of customer relationship marketing by banks. Armchair banking which banks have been practicing has no regard for marketing as a means to survival. However, in order to survive, post-consolidated banks must take relationship marketing and customer relationship management seriously especially in the face of the current global economic crisis. This paper aims at exploring the role of marketing in building and managing customer relationships as a means to survival in post-consolidation banking in Nigeria.

Keywords: marketing, customer relationships, banking sector, Nigeria

Procedia PDF Downloads 269

Authors: Babak Safaei, Ahmad Ghanbari, Arash Rahmani

Abstract:

In the present study, the free vibration characteristics of double-walled carbon nanotubes (DWCNTs) are investigated. The small-scale effects are taken into account using the Eringen’s nonlocal elasticity theory. The nonlocal elasticity equations are implemented into the different classical beam theories namely as Euler-Bernoulli beam theory (EBT), Timoshenko beam theory (TBT), Reddy beam theory (RBT), and Levinson beam theory (LBT) to analyze the free vibrations of DWCNTs in which each wall of the nanotubes is considered as individual beam with van der Waals interaction forces. Generalized differential quadrature (GDQ) method is utilized to discretize the governing differential equations of each nonlocal beam model along with four commonly used boundary conditions. Then molecular dynamics (MD) simulation is performed for a series of armchair and zigzag DWCNTs with different aspect ratios and boundary conditions, the results of which are matched with those of nonlocal beam models to extract the appropriate values of the nonlocal parameter corresponding to each type of chirality, nonlocal beam model and boundary condition. It is found that the present nonlocal beam models with their proposed correct values of nonlocal parameter have good capability to predict the vibrational behavior of DWCNTs, especially for higher aspect ratios.

Keywords: double-walled carbon nanotubes, nonlocal continuum elasticity, free vibrations, molecular dynamics simulation, generalized differential quadrature method

Procedia PDF Downloads 257

Authors: Bashar Dahiru Bashar

Abstract:

Growing research reveals an unprecedented increase in African applicants for PhD positions across European universities. Meanwhile, a very small percentage is accepted as qualified candidates to marginalize, perpetuate stereotypes, and institute racial discrimination. Candidates of color very often encounter barriers and prejudices that not only diminish their sense of belonging but also hinder their academic progress. Although this issue has existed for quite some time, it attracts little attention, even from the academic community in higher education. Moreover, the focus is mostly on the applicants. In this contribution, concern has been raised that the African applicants for PhD positions in European Universities are the victims rather than the perpetrators. The Universities designed a recruitment process that is in all respects exclusive, biased, and European. The recruitment exercise is a hocus-post in order to cover language and racial and ethnic rejection. Just in the same way legacy admission is practiced in the US. The paper further expressed that the logic is to systematically maintain racial hierarchy and social dominance within the education sector. And because those at an advantage are also the ones that have the media and are predominant in academia, issues like this are not receiving deserved attention. Many people were victims of this recruitment process, while others survived severely wounded as a result of mental, social, and economic trauma. It is not the aim of this paper to provide an armchair solution to this issue but only to showcase the process with the hope of providing something that is needed to improve the present day's literacy and situation. The findings contribute to the broader discourse on diversity, equity, and inclusiveness within European Universities, emphasizing, amongst others, the need for cultivating an atmosphere where individuals are valued for their contributions rather than assessed based on race and ethnicity is essential for creating a vibrant and equitable global academic community, forging a path towards a just and harmonious educational landscape where everyone irrespective of race or ethnicity can thrive and contribute to the collective pursuit of knowledge.

Keywords: admission and recruitment for PhD position, globalization of education, systemic rejection, European university

Procedia PDF Downloads 18

Authors: Akshay B. Pawar, Rohit Y. Parasnis

Abstract:

Heart Rate Variability (HRV) is a widely used indicator of the regulation between the autonomic nervous system (ANS) and the cardiovascular system. Besides being non-invasive, it also has the potential to predict mortality in cases involving critical injuries. The gold standard method for determining HRV is based on the analysis of RR interval time series extracted from ECG signals. However, because it is much more convenient to obtain photoplethysmogramic (PPG) signals as compared to ECG signals (which require the attachment of several electrodes to the body), many researchers have used pulse cycle intervals instead of RR intervals to estimate HRV. They have also compared this method with the gold standard technique. Though most of their observations indicate a strong correlation between the two methods, recent studies show that in healthy subjects, except for a few parameters, the pulse-based method cannot be a surrogate for the standard RR interval- based method. Moreover, the former tends to overestimate short-term variability in heart rate. This calls for improvements in or alternatives to the pulse-cycle interval method. In this study, besides the systolic peak-peak interval method (PP method) that has been studied several times, four recent PPG-based techniques, namely the first derivative peak-peak interval method (P1D method), the second derivative peak-peak interval method (P2D method), the valley-valley interval method (VV method) and the tangent-intersection interval method (TI method) were compared with the gold standard technique. ECG and PPG signals were obtained from 10 young and healthy adults (consisting of both males and females) seated in the armchair position. In order to de-noise these signals and eliminate baseline drift, they were passed through certain digital filters. After filtering, the following HRV parameters were computed from PPG using each of the five methods and also from ECG using the gold standard method: time domain parameters (SDNN, pNN50 and RMSSD), frequency domain parameters (Very low-frequency power (VLF), Low-frequency power (LF), High-frequency power (HF) and Total power or “TP”). Besides, Poincaré plots were also plotted and their SD1/SD2 ratios determined. The resulting sets of parameters were compared with those yielded by the standard method using measures of statistical correlation (correlation coefficient) as well as statistical agreement (Bland-Altman plots). From the viewpoint of correlation, our results show that the best PPG-based methods for the determination of most parameters and Poincaré plots are the P2D method (shows more than 93% correlation with the standard method) and the PP method (mean correlation: 88%) whereas the TI, VV and P1D methods perform poorly (<70% correlation in most cases). However, our evaluation of statistical agreement using Bland-Altman plots shows that none of the five techniques agrees satisfactorily well with the gold standard method as far as time-domain parameters are concerned. In conclusion, excellent statistical correlation implies that certain PPG-based methods provide a good amount of information on the pattern of heart rate variation, whereas poor statistical agreement implies that PPG cannot completely replace ECG in the determination of HRV.

Keywords: photoplethysmography, heart rate variability, correlation coefficient, Bland-Altman plot

Procedia PDF Downloads 282