• 예술인문사회 융합 멀티미디어 논문지
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• 제8권1호
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• pp.887-894
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• 2018

최근 그래핀을 이용한 나노전자소자에 대한 많은 연구들이 다양한 분야에서 활발하게 이루어지고 있다. 본 연구에서는 분자동력학 시뮬레이션 방법을 사용하여 그래핀 나노리본 트렌치 구조를 이용한 풀러렌 분자 셔틀 소자로의 활용 가능성에 대하여 연구하였다. 그래핀 나노리본 트렌치 구조는 그 나노미터 규모의 분자 저장이 가능한 공간을 만들 수 있어, 이 공간을 활용하여 나노전기전자소자를 제작할 수 있는 가능성을 열어준다. 그래핀 나노리본 트렌치로 흡수된 풀러렌 분자는 외부 작용력의 방향에 따라서 그 위치를 그래핀 나노리본 트렌치 내부에서 조정할 수 있게 되기 때문에, 이를 이용하여 그래핀 나노리본 트랜체 내부에서 플러렌의 위치 조정으로 디지털 정보를 저장할 수 있다. 풀러렌 분자가 그래핀 나노리본 트렌치 내부에서 고랑을 따라서 이동과정에서 다양한 운동에너지 역학이 작용되는 것을 살펴보았다. 본 연구에서는 그래핀 나노리본 트렌치에 흡수된 풀러렌 분자는 나노전지전자소자의 오실레이터, 정보저장소자, 센서 등 다양한 첨단 분야에서 활용가능하다는 것을 연구하였다.

• Bulletin of the Korean Chemical Society
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• 제30권11호
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• pp.2723-2728
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• 2009

The conformational properties of oligosaccharides are important to understand carbohydrate-protein interactions. A trimannoside, methyl 3,6-di-O-($\alpha$-D-Man)-$\alpha$-D-Man (TRIMAN) is a basic unit of N-linked oligosaccharides. This TRIMAN moiety was further modified by GlcNAc (BISECT), which is important to biological activity of N-glycan. To characterize the trimannoside and its bisecting one we performed a molecular dynamics simulation in water. The resulting models show the conformational transition with two major and minor conformations. The major conformational transition results from the $\omega$ angle transition; another minor transition is due to the $\psi$ angle transition of $\alpha$ (1 $\rightarrow$ 6) linkage. The introduction of bisecting GlcNAc on TRIMAN made the different population of the major and minor conformations of the TRIMAN moiety. Omega ($\omega$) angle distribution is largely changed and the population of gt conformation is increased in BISECT oligosaccharide. The inter-residue hydrogen bonds and water bridges via bisecting GlcNAc residue make alterations on the local and overall conformation of TRIMAN moiety. These changes of conformational distribution for TRIMAN moiety can affect the overall conformation of N-glycan and the biological activity of glycoprotein.

• Bulletin of the Korean Chemical Society
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• 제17권8호
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• pp.700-706
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• 1996

We present the results of molecular dynamics simulations of monolayers of long-chain alkyl thiol [S(CH2)15CH3] molecules on an air-solid interface using the extended collapsed atom model for the chain-molecule and a gold surface for the solid surface. Several molecular dynamics simulations have been performed on monolayers with areas per molecule ranging from 18.30 to 32.10 Å2/molecule. It is found that there exist three possible transitions: a continuous transition characterized by a change in molecular configuration without change in lattice structure, a sudden transition characterized by the distinct lattice defects and perfect islands, and a third transition characterized by the appearance of a random, liquid-like state. The analysis of probability distributions of the segments shows that the structure of the chain-molecules at the air-solid interface is completely different from that at the air-water interface in the view of the degree of overlap of the probability distributions of the neighbor segments. The calculated diffusion coefficients of the chain-molecules on the monolayers seem to be not directly related to any one of the three transitions. However, the large diffusion of the molecules enhanced by the increment of the area per molecule may induce the second transition.

• Macromolecular Research
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• 제10권6호
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• pp.297-303
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• 2002

We have investigated the microstructural properties of a weakly charged polyelectrolyte modeled with both Hookean spring and Debye-Huckel potential, by employing a novel hybrid scheme of molecular dynamics (MD) and Monte Carlo (MC) simulations. Although the off-lattice pivot step facilitates the earlier computations stage, it gives rise to oscillations and hinders the stable equilibrium state. In order to overcome this problem, we adopt the MC off-lattice pivot step in early stage only, and then switch the computation to a pure MD step. The result shows that the computational speed-up compared to the previous method is entirely above 10 to 50, without loss of the accuracy. We examined the conformations of polyelectrolyte in solvents in terms of the end-to-end distance, radius of gyration, and structure factor with variations of the screening effects of solvent and the monomer charges. The emphasis can favorably be given on the elongation behavior of a polyelectrolyte chain, with observing the simultaneous snapshots.

• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.315-322
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• 1991

In a recent $paper^1$ we reported equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations of liquid argon using the Green-Kubo relations and NEMD algorithms to calculate the thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity. The overall agreement with experimental data is quite good. In this paper the same technique is applied to calculate the thermal transport coefficients of liquid water at 298.15 K and 1 atm using TIP4P model for the interaction between water molecules. The EMD results show difficulty to apply the Green-Kubo relations since the time-correlation functions of liquid water are oscillating and not decaying rapidly enough except the velocity auto-correlation function. The NEMD results are found to be within approximately ${\pm}$30-40% error bars, which makes it possible to apply the NEMD technique to other molecular liquids.

• 한국전산구조공학회논문집
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• 제26권5호
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• pp.393-399
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• 2013

본 논문은 그래핀의 모드 I 균열 진전에 대한 분자동역학 해석과 수치보조장을 사용하는 영역 투영 방법의 역문제 해석 방법을 결합하여 균열 선단 응집 법칙을 평가하는 효율적인 방법을 제시하고 있다. 그래핀의 균열 선단 응집 법칙을 결정하는 것은 균열 선단에서 멀리 떨어진 영역의 변위를 사용하여 균열 면에서 미지의 응집 트랙션과 열림 변위를 구하는 역문제를 해석해야 하는데 상호 J-적분과 M-적분의 경로 보존성과 효율적인 수치보조장을 사용하는 방법을 적용하였다. 분자동역학 해석에서 원자 변위를 유한요소 절점 변위로 이동최소자승법을 사용하여 근사하였으며 안정적인 역문제 해석을 통하여 원자 단위의 거동을 연속체 해석으로 연결시킬 수 있는 새로운 방법을 보여주었다.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 추계학술대회
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• pp.410-415
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• 2004

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and $Nos\acute{e}$-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion force and friction force on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• 대한기계학회논문집A
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• 제29권6호
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• pp.852-859
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• 2005

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and Nose-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion and friction forces on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2002년도 제23회 학술발표회 초록집
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• pp.106-106
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• 2002

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2003년도 추계학술대회논문집
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• pp.347-354
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• 2003

The dynamics of fluid flow through nanomachines is completely different from that of continuum. In this study, molecular dynamics simulations were performed for the flow of helium, neon, argon inside carbon(graphite) nanotubes of several sizes. The fluid was introduced into the nanotube at a given initial velocity according to given temperature. Diffusion coefficients were evaluated by Green-Kubo equation derived from Einstein relationship. The behaviour of the fluid was strongly dependent on the density of fluid and tube diameter, not on the tube length. It was found that the diffusion Coefficients increased With decreasing the density of molecules and increasing the diameter and temperature.