• 한국전자통신학회논문지
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• 제14권2호
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• pp.425-432
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• 2019

노즐모양이 터빈의 회전력과 축동력에 미치는 영향을 분석하기 위해, 분자 동력학 시뮬레이션을 수행하였다. 3 개의 파라메타, 노즐모양, 터빈의 회전속도 w, 분자들의 초기 속도 ($V_x,V_y$) 값들을 변화하면서, 시뮬레이션을 수행하여 터빈입구와 출구에서 분자들의 터빈 회전방향으로의 속도를 계산하였다. 이 두 영역에 걸쳐 평균 운동량을 각각 계산하고 그 차이(AMD)를 비교 분석하였다. 사용한 노즐 모양을 대상으로 AMD를 향상할 수 있는 w의 최적의 범위 도출하였으며, 터빈의 축동력 형성에 더 많이 기여할 수 있는 우수한 노즐 모양을 파악하였다.

• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.309-315
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• 1991

The thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity-of liquid argon at 94.4 K and 1 atm are calculated by non-equilibrium molecular dynamics (NEMD) simulations of a Lennard-Jones potential and compared with those obtained from Green-Kubo relations using equilibrium molecular dynamics (EMD) simulations and with experimental data. The time-correlation functions-the velocity, pressure, and heat flux auto-correlation functions-of liquid argon obtained from the EMD simulations show well-behaved smooth curves which are not oscillating and decaying fast around 1.5 ps. The calculated self-diffusion coefficient from our NEMD simulation is found to be approximately 40% higher than the experimental result. The Lagrange extrapolated shear viscosity is in good agreement with the experimental result and the asymptotic formula of the calculated shear viscosities seems to be an exponential form rather than the square-root form predicted by other NEMD studies of shear viscosity. The agreement for thermal conductivity between the simulation results (NEMD and EMD) and the experimental result is within statistical error. In conclusion, through our NEMD and EMD simulations, the overall agreement is quite good, which means that the Green-Kubo relations and the NEMD algorithms of thermal transport coefficients for simple liquids are valid.

• 대한금속재료학회지
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• 제47권8호
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• pp.461-465
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• 2009

We study the diffusion of Ag based bimetallic nanoclusters supported on graphite. Using a molecular dynamics simulation, we reveal that the Ag clusters show rapid diffusion because of their hexagonal bottom layer. In order to decrease the rate of diffusion, we added Pt and Ni to distort the structure of the alloy cluster (i.e., the alloying method). We expected Pt to provide a stronger force on Ag atoms, and Ni to shorten the bond length and thereby change the structure of Ag cluster. However, the attempt was unsuccessful, because Pt and Ni atoms formed cores inside the Ag clusters. We therefore designed a collision system where large Ag clusters collide with small Pt or Ni clusters. Upon collision with Pt clusters, the diffusion showed little change, because Pt atoms are substituted at the Ag atomic site and form a perfectly ordered structure. The collision with Ni, however, deforms the bottom layer as well as the overall cluster structure and decreases diffusion. This outcome appoints toward the possibility of further application to the manufacture of durable nanocatalysts.

• Nuclear Engineering and Technology
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• 제56권4호
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• pp.1480-1489
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• 2024

Displacement cascade behaviors of Ti-6Al-4V alloys are investigated using molecular dynamics (MD) simulation. The embedded atom method (EAM) potential including Ti, Al and V elements is modified by adding Ziegler-Biersack-Littmark (ZBL) potential to describe the short-range interaction among different atoms. The time evolution of displacement cascades at the atomic scale is quantitatively evaluated with the energy of primary knock-on atom (PKA) ranging from 0.5 keV to 15 keV, and that for pure Ti is also computed as a comparison. The effects of temperature and incident direction of PKA are studied in detail. The results show that the temperature reduces the number of surviving Frenkel pairs (FPs), and the incident direction of PKA shows little correlation with them. Furthermore, the increasing temperature promotes the point defects to form clusters but reduces the number of defects due to the accelerated recombination of vacancies and interstitial atoms at relatively high temperature. The cluster fractions of interstitials and vacancies both increase with the PKA energy, whereas the increase of interstitial cluster is slightly larger due to their higher mobility. Compared to pure Ti, the presence of Al and V is beneficial to the formation of interstitial clusters and indirectly hinders the production of vacancy clusters.

• 한국정밀공학회지
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• 제29권4호
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• pp.479-486
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• 2012

Two of fundamental approaches that can be used to understand ion-solid interaction are Monte Carlo (MC) and Molecular Dynamic (MD) simulations. For the simplicity of simulation Monte Carlo simulation method is widely preferred. In this paper, basic consideration and algorithm of Monte Carlo simulation will be presented as well as simulation results. Sputtering caused by incident ion beam will be discussed with distribution of sputtered particles and their energy distributions. Redeposition of sputtered particles that are experienced refraction at the substrate-vacuum interface additionally presented. In addition, reflection of incident ions with reflection coefficient will be presented together with spatial and energy distributions. This Monte Carlo simulation will be useful in simulating and describing ion beam related processes such as Ion beam induced deposition/etching process, local nano-scale distribution of focused ion beam implanted ions, and ion microscope imaging process etc.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회B
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• pp.2678-2683
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• 2007

The interaction between metal molecules and liquid metal molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the cluster on metallic surface in collision process. Lennard-Jones potential had been used as intermolecular potential, and only attraction 때 d repulsion had been used for the behavior of the cluster on the metal surface. As results, the behavior of the cluster was so much influenced by the cluster of liquid metal temperature and function of molecules forces, such as attraction and repulsion, in the collision progress. These results of simulation will be the foundation for the micro fabrication manufacturing by using spray application technology.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.797-801
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• 2003

One of the largest challenges for quantum chemistry today is to obtain accurate results for large complex molecular systems, and a variety of approaches have been proposed recently toward this goal. We have developed the ONIOM method, an onion skin-like multi-level method, combining different levels of quantum chemical methods as well as molecular mechanics method. We have been applying the method to many different large systems, including thermochemistry, homogeneous catalysis, stereoselectivity in organic synthesis, solution chemistry, fullerenes and nanochemistry, and biomolecular systems. The method has recently been combined with the polarizable continuum model (ONIOM-PCM), and was also extended for molecular dynamics simulation of solution (ONIOM-XS). In the present article the recent progress in various applications of ONIOM and other electronic structure methods to problems of homogeneous catalyses and nanochemistry is reviewed. Topics include 1. bond energies in large molecular systems, 2. organometallic reactions and homogeneous catalysis, 3. structure, reactivity and bond energies of large organic molecules including fullerenes and nanotubes, and 4. biomolecular structure and enzymatic reaction mechanisms.

• Applied Biological Chemistry
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• 제41권8호
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• pp.568-571
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• 1998

The conformations of human insulin precursors, proinsulin and preproinsulin, are described in terms of molecular dynamics simulations. Despite the presence of the C-peptide and/or the signal peptide, molecular dynamics calculations utilizing the hydration shell model over a period of 500 ps indicate that the native conformations of the A and B chains are well conserved in both cases. These results further support the NMR spectroscopy results that the C-peptide is relatively disordered and does not influence the overall conformation of the native structure. The robustness of the native structure as demonstrated by experiment and simulation will permit future protein engineering applications, whereby the expression or purification yields can be improved upon sequence modification of the C-peptide and/or the signal peptide.

• 천문학회보
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• 제35권2호
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• pp.75.2-75.2
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• 2010

We have studied the statistical properties of turbulence in molecular clouds identified in the Boston University - Five College Radio Astronomy Observatory (BU-FCRAO) Galactic Ring Survey (GRS). Toward this end, the probability density function (PDF) and velocity distribution were measured for about 50 molecular clouds. We found there exists a good correlation between the PDF width and the velocity dispersion for these molecular clouds. In order to investigate how general properties of astrophysical turbulence depends on the plasma parameters such as magnetic field strength and sonic Mach number, we performed three-dimensional MHD simulations. We then examined if the observed characteristics of interstellar turbulence are consistent with theoretical results from MHD simulations.

• Bulletin of the Korean Chemical Society
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• 제27권2호
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• pp.266-272
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• 2006

Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed for 67 molecules of 2-amino-benzothiazole-6-anilide derivatives against lymphocyte-specific protein tyrosine kinase (P56 LCK). The molecular field analysis (MFA) and receptor surface analysis (RSA) were employed for QSAR studies and the predictive ability of the model was validated by 15 test set molecules. Structure-based investigations using molecular docking simulation were performed with the crystal structure of P56 LCK. Good correlation between predicted fitness scores versus observed activities was demonstrated. The results suggested that the nature of substitutions at the 2-amino and 6-anilide positions were crucial in enhancing the activity, thereby providing new guidelines for the design of novel P56 LCK inhibitors.