• EDISON SW 활용 경진대회 논문집
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• 제2회(2013년)
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• pp.273-277
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• 2013

We apply a density functional theory (DFT) and DFT-based non-equilibrium Green's function approach to study the electronic and transport properties of graphene nanoribbons (GNRs) co-doped with boron-nitrogen, nitrogen-phosphorus and boron-phosphorus. We analyze the structures and charge transport properties of co-doped GNRs and particularly focus on the novel effects that are absent for the single N-, B-, or P-doped GNRs. It is found that co-doped GNRs tend to be doped at the edges and the electronic structures of co-doped GNRs are very sensitive to the doping sites. Also, in case of B-N and B-P co-doped GNRs, conductance dips of single-doped GNRs disappeared with the disappearance of localized states associated with doped atoms. This may lead to a possible method of band engineering of GNRs and benefit the design of graphene electronic devices.

• 대한교통학회:학술대회논문집
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• 대한교통학회 2000년도 제37회 학술발표회논문집
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• pp.89-115
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• 2000

Traffic signal setting policies and traffic assignment procedures are mutually dependent. The combined signal control and traffic assignment problem deals with this interaction. With the total travel time minimization objective, gradient based local search methods are implemented. Deterministic user equilibrium is the selected user route choice rule, Webster's delay curve is the link performance function, and green time per cycle ratios are decision variables. Three implemented solution codes resulting in six variations include intersections operating under multiphase operation with overlapping traffic movements. For reference, the iterative approach is also coded and all codes are tested in four example networks at five demand levels. The results show the numerical gradient estimation procedure performs best although the simplified local searches show reducing the large network computational burden. Demand level as well as network size affects the relative performance of the local and iterative approaches. As demand level becomes higher, (1) in the small network, the local search tends to outperform the iterative search and (2) in the large network, vice versa.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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• pp.645-645
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• 2013

Applying a first-principles computational approach combining density-functional theory and matrix Green's function calculations, we have studied the effects [2+2] cycloaddition olligormerization of fullerene $C_{60}$ chains on their junction charge transport properties. Analyzing first the microscopic mechanism of the switching realized in recent scanning tunneling microscope (STM) experiments, we found that, in agreement with experimental conclusions, the device characteristics are not significantly affected by the changes in electronic structure of $C_{60}$ chains. It is further predicted that the switching characteristics will sensitively depend on the STM tip metal species and the associated energy level bending direction in the $C_{60}-STM$ tip vacuum gap. Considering infinite $C_{60}$ chains, however, we confirm that unbound $C_{60}$ chains with strong orbital hybridizations and band formation should in principle induce a much higher conductance state. We demonstrate that a nanoelectromechanical approach in which the $C_{60}-STM$ tip distance is maintained at short distances can achieve a metal-independent and drastically improved switching performance based on the intrinsically better electronic connectivity in the bound $C_{60}$ chains.

• Advances in nano research
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• 제15권5호
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• pp.385-399
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• 2023

Hexagonal boron nitride (h-BN), commonly referred to as Boron Nitride Nanoribbons (BNNRs), is an electrical insulator characterized by high thermal stability and a wide bandgap semiconductor property. This study delves into the electronic properties of two BNNR configurations: Armchair BNNRs (ABNNRs) and Zigzag BNNRs (ZBNNRs). Utilizing the nearest-neighbour tight-binding approach and numerical methods, the electronic properties of BNNRs were simulated. A simplifying assumption, the Hamiltonian matrix is used to compute the electronic properties by considering the self-interaction energy of a unit cell and the interaction energy between the unit cells. The edge perturbation is applied to the selected atoms of ABNNRs and ZBNNRs to simulate the electronic properties changes. This simulation work is done by generating a custom script using numerical computational methods in MATLAB software. When benchmarked against a reference study, our results aligned closely in terms of band structure and bandgap energy for ABNNRs. However, variations were observed in the peak values of the continuous curves for the local density of states. This discrepancy can be attributed to the use of numerical methods in our study, in contrast to the semi-analytical approach adopted in the reference work.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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• pp.654-654
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• 2013

One of the most important yet unresolved problems in molecular electronics is the controversy over the number and nature of multiple conductance peaks in single-molecule junctions. Currently, there are three competing explanations of this observation: (1) manifestation of different molecule-electrode contact geometries, (2) formation of gauche defects within the molecular core, (3) involvement of different electrode surface orientations [1]. However, the exact origin of multiple conductance peaks is not yet fully understood, which indicates our incomplete understanding of the scientifically as well as techno-logically important organic-metal contacts. To theoretically resolve this problem, we previously applied a multiscale computational approach that combines force fields molecular dynamics (FF MD), density functional theory (DFT), and matrix Green's function (MGF) calculations [2] to a thermally fluctuating haxanedithiol (C6DT) molecule stretched between flat Au(111) electrodes, but could observe only a single conductance peak [3]. In this presentation, using DFT geometry optimizations and MGF calculations, we consider molecular junctions with more realistic molecule-metal contact conformations and Au(111) electrode surface directions. We also conduct DFT-based molecular dynamics for the highly stretched junction models to confirm our conclusion. We conclude that the S-Au coordination number should be the more dominant factor than the electrode surface orientation.

• 전기전자학회논문지
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• 제7권1호
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• pp.32-42
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• 2003

본 논문에서는 이방성 매질의 덮개층과 기판을 갖는 사각 마이크로스트립 패치 안테나의 방사패턴을 full-wave approach와 모멘트 계산법을 이용하여 연구하였다. 이방성 매질내의 구성관계식을 통하여 제안된 구조에서의 파수영역 다이애딕 그린 함수를 유도하였으며 이 결과로부터 전계 적분 방정식을 수식화하였다. 갤러킨 모멘트법을 사용하여 전계 적분 방정식을 이산화 하여 전류밀도의 계수를 구한 후에 구좌표계의 원거리 전계는 고정 위상법(stationary phase method)을 이용하여 얻을 수 있다. 전사모의 실험 결과의 타당성을 검증하기 위해서 기존의 결과와 비교하여 일치된 결과를 얻었으며 이방성 덮개층의 두께 변화 그리고 기판과 덮개층의 이방성 비에 따른 방사패턴이 제시되고 분석되었다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.180.2-180.2
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• 2014

Opening a bandgap by forming graphene nanoribbons (GNRs) and tailoring their properties via doping is a promising direction to achieve graphene-based advanced electronic devices. Applying a first-principles computational approach combining density functional theory (DFT) and DFT-based non-equilibrium Green's function (NEGF) calculation, we herein study the structural, electronic, and charge transport properties of boron-nitrogen binary edge doped GNRs and show that it can achieve novel doping effects that are absent for the single B or N doping. For the armchair GNRs, we find that the B-N edge co-doping almost perfectly recovers the conductance of pristine GNRs. For the zigzag GNRs, it is found to support spatially and energetically spin-polarized currents in the absence of magnetic electrodes or external gate fields: The spin-up (spin-down) currents along the B-N undoped edge and in the valence (conduction) band edge region. This may lead to a novel scheme of graphene band engineering and benefit the design of graphene-based spintronic devices.

• International Journal of Naval Architecture and Ocean Engineering
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• 제3권1호
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• pp.72-79
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• 2011

Typical results obtained by a newly developed, nonlinear time domain hybrid method for simulating large amplitude motions of ships advancing with constant forward speed in waves are presented. The method is hybrid in the way of combining a time-domain transient Green function method and a Rankine source method. The present approach employs a simple double integration algorithm with respect to time to simulate the free-surface boundary condition. During the simulation, the diffraction and radiation forces are computed by pressure integration over the mean wetted surface, whereas the incident wave and hydrostatic restoring forces/moments are calculated on the instantaneously wetted surface of the hull. Typical numerical results of application of the method to the seakeeping performance of a standard containership, namely the ITTC S175, are herein presented. Comparisons have been made between the results from the present method, the frequency domain 3D panel method (NEWDRIFT) of NTUA-SDL and available experimental data and good agreement has been observed for all studied cases between the results of the present method and comparable other data.

• Journal of Microbiology and Biotechnology
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• 제22권5호
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• pp.614-621
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• 2012

Silver nanoparticles production by the green chemistry approach was investigated using an isolated marine actinomycetes strain. The isolated strain was identified as Streptomyces albidoflavus based on chemotaxonomic and ribotyping properties. The strain revealed production of silver nanoparticles both extracellular and intracellularly. Surface Plasmon Resonance analysis with the function of time revealed that particle synthesis by this strain is reaction time dependent. The produced particles were spherical shaped and monodispersive in nature and showed a single surface plasmon resonance peak at 410 nm. Size distribution histograms indicated production of 10-40-nm-size nanoparticles with a mean size of 14.5 nm. FT-IR spectra of nanopartilces showed N-H, C-H, and C-N stretching vibrations, denoting the presence of amino acid/peptide compounds on the surface of silver nanoparticles produced by S. albidoflavus. Synthesized nanoparticles revealed a mean negative zeta potential and electrophoretic mobility of -8.5 mV and -0.000066 $cm^2/Vs$, respectively. The nanoparticles produced were proteinaceous compounds as capping agents with -8.5 mV zeta potential and revealed antimicrobial activity against both Gram-negative and -positive bacterial strains. Owing to their small size, these particles have greater impact on industrial application spectra.

• 한국염색가공학회:학술대회논문집
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• 한국염색가공학회 2011년도 제45차 학술발표회
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• pp.34-34
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• 2011

Recently, people have concerned about environmental pollution. This environmental pollution occur due to many reasons such as heavy metal ions and anions. In this regard, many researchers have studied organic materials to monitor above reasons to protect environmental pollution. One of the organic materials for this function is chemosensor. This chemosensor has been studied and reported about monitoring toxic heavy metal ions and anions. In this study, the dye sensor was designed and synthesized through reaction of Rhodamine 6G and 1,3-Indanedion. this dye sensor selective detected $Hg^{2+}$ metal ions while showing red color absorption and yellowish-green strong fluorescence emission compared to other heavy metal ions such as $Cu^{2+}$, $Hg^{2+}$, $Ag^{2+}$, $Zn^{2+}$, $Fe^{2+}$ and $Fe^{3+}$. In this regard, we anticipated that this dye senosr can provide an significant material for monitoring mercury which cause environmental pollution. Thus, We investigated detailed properties of this dye sesnor with using UV-Vis absorption and fluorescent spectrophotometer, Job's plot method for metal binding complex, computational simulated calculation named Material Studio 4.3 suite to approach for electron distribution and HOMO/LUMO.