• 한국기계가공학회지
• /
• 제8권1호
• /
• pp.43-47
• /
• 2009

Recently, an approach for nano-scale material deformation has been developed that couples the atomistic and continuum approaches using Finite Element Method (FEM) and Molecular Dynamics (MD). However, this approach still has problems to connect two approaches because of the difference of basic assumptions, continuum and atomistic modeling. To solve this problem, an alternative way is developed that connects the QuasiMolecular Dynamics (QMD) and molecular dynamics. In this paper, we suggest the way to make and validate the MD-QMD coupled model.

• 소성∙가공
• /
• 제21권6호
• /
• pp.366-371
• /
• 2012

Atomistic simulations have become useful tools for exploring new insights in materials science, but the length and time scale that can be handled with atomistic simulations are seriously limiting their practical applications. In order to make meaningful quantitative predictions, atomistic simulations are necessarily combined with higher-scale modeling. The present research is thus concerned with the development of a multi-scale model and its application to the prediction of the mechanical properties of body-centered cubic(BCC) iron with an emphasis on the coupling of atomistic molecular dynamics with meso-scale discrete dislocation dynamics modeling. In order to achieve predictive multi-scale simulations, it is necessary to properly incorporate atomistic details into the meso-scale approach. This challenge is handled with the proposed hierarchical information passing strategy from atomistic to meso-scale by obtaining material properties and dislocation mobility. Finally, this fundamental and physics-based meso-scale approach is employed for quantitative predictions of the mechanical response of single crystal iron.

• International Journal of Automotive Technology
• /
• 제7권2호
• /
• pp.121-128
• /
• 2006

The interaction between adherent molecules and gas molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand evaporation and removal processes of adherent molecules on metallic surface using high temperature gas flow. Methanol molecules were chosen as adherent molecules to investigate effects of adhesion quantity and gas molecular collisions because the industrial oil has too complex structures of fatty acid. Effects of adherent quantity, gas temperature, surface temperature and adhesion strength for the evaporation rate of adherent molecules and the molecular removal mechanism were investigated and discussed in the present study. Evaporation and removal rates of adherent molecules from metallic surface calculated by the molecular dynamics method showed the similar dependence on the surface temperature shown in the experimental results.

• 천문학논총
• /
• 제30권2호
• /
• pp.499-502
• /
• 2015

Starburst galaxies have strong star formation activity and generate large scale outflows which eject a huge amount of gas mass. This process affects galaxy activity, and therefore, the detailed study of nearby starburst galaxies could provide valuable information for the study of distant ones. So far there have been only a few studies of galactic-scale molecular outflows due to the sensitivity limitation of telescopes. Our study provides two nearby examples, NGC 2146 and NGC 3628. We used Nobeyama Millimeter Array (NMA) CO(1-0) data, Chandra soft X-ray data, and NMA 3 mm data to study the kinematics of molecular outflows, their interaction with ionized outflows, and the star forming activity in the starburst region. We found that the gas ejected through molecular outflows is much more significant than that used to form stars.

• Molecules and Cells
• /
• 제39권6호
• /
• pp.439-446
• /
• 2016

Clearing and labeling techniques for large-scale biological tissues enable simultaneous extraction of molecular and structural information with minimal disassembly of the sample, facilitating the integration of molecular, cellular and systems biology across different scales. Recent years have witnessed an explosive increase in the number of such methods and their applications, reflecting heightened interest in organ-wide clearing and labeling across many fields of biology and medicine. In this review, we provide an overview and comparison of existing clearing and labeling techniques and discuss challenges and opportunities in the investigations of large-scale biological systems.

• Journal of Advanced Marine Engineering and Technology
• /
• 제29권1호
• /
• pp.34-41
• /
• 2005

An experimental study of molecular motions on a liquid-vapor interface is limited due to micro-scale characteristics of a system with an angstrom or a nanometer size Therefore, in recent, many studies for micro-scale systems have been conducted by a computer simulation because it is free from experimental limitations. In this study, through the molecular dynamic (MD) method. molecular behavior was clarified on a liquid-vapor interface and a criterion to distinguish between liquid and vapor was suggested by a potential energy and the number of neighboring molecules. At an interface. the potential energy of a molecule was increased but the number of neighboring molecules was decreased when the molecule moved into a vapor region from a liquid region, and vice versa.

• 대한기계학회논문집B
• /
• 제33권2호
• /
• pp.101-106
• /
• 2009

The disjoining pressure is an important physical property in modeling the small-scale transport phenomena on thin film. It is a very useful definition in characterizing the non-continuum effects that are not negligible in heat and mass transport of the film thinner than submicro-scales. We present the calculated values of disjoining pressure of He, Kr and Xe thin films absorbed on graphite substrate using Molecular Dynamics Simulation (MD). The disjoining pressure is accurately calculated in the resolution of a molecular scale of the film thickness. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system such as molecular diameter and intermolecular interaction parameters. The MD results are also compared with those based on the continuum approximation of the slab-like density profile and the results on other novel gases in the previous study. The discrepancies of the continuum model with MD results are shown in all three configurations and discussed in the view point of molecular features.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
• /
• pp.92.1-92.1
• /
• 2013

Molecular electronics has been the subject of intese research for many years because of the fundamental interest in molecular charge transport and potential applications, such as (bio)nanosensors and molecular memory devices. Molecular electronics requires a method for making reliable eletrical contacts to singlemolecules. To date, several approaches have been reported: scanning-probe microscopy, mechanical break junctions, nano patterning, and direct deposition of electrode on a self-assembled monolayers. However, most methods are laborious and difficult for large-scale application and more importantly, cannot control the number of moleucles in the junction. Recently, DNA has been used as a template for metallic nanostructures (e.g., Ag, Pd, and Au nanowires) through DNA metallization process. Furthermore, oligodeoxynucleotides have been tethered to organic molecules by using conventional organic reactions. Collectively, these techniques should provide an efficient route toward reliable and reproducible molecular electronic devices with large-scale fabrication. Therefore, I will present a paradigm for the fabrication of moleuclar electronic devices by using micrometer-sized DNA-singe organic molecule and DNA triblock structures.

• 한국결정성장학회지
• /
• 제15권4호
• /
• pp.168-174
• /
• 2005

건조공정 중인 다공성 물질의 물성은 재료의 비균질성 즉 전위, 입자, 입계, 균열, 기공과 같은 미시적인 결함 인자들의 영향을 받는다. 따라서 다공성 물질의 건조공정을 전산 시뮬레이션하기 위해서는 연속체 스케일과 원자 스케일해석 그리고 스케일별 해석 한계 극복이 요구된다. 본 연구에서는 분자동역학 시뮬레이션으로 계산한 나노스케일 물성를 연속체 스케일 해석에 연계하는 계층적 멀티스케일 시스템을 구축하고, 다공성 세라믹 애자의 건조공정을 전산 시뮬레이션 하였다. 해석 결과, 온도, 습도, 변형률 그리고 응력 분포를 기존의 결과들과 비교하여 검증하였다.

• 한국결정성장학회지
• /
• 제15권4호
• /
• pp.162-167
• /
• 2005

건조공정 중인 다공성 물질의 물성은 재료의 비균질성 즉 전위, 입자, 입계, 균열, 기공과 같은 미시적인 결함인자들의 영향을 받는다. 따라서 다공성 물질의 건조공정을 전산 시뮬레이션하기 위해서는 원자 스케일 해석을 통한 미시적 물성을 알아야 한다. 본 연구에서는 분자동역학 시뮬레이션을 이용하여 원자 모델을 구성하고 원자 상호간 거동을 예측하여 재료의 미시적 물성을 계산하였다. 이렇게 구한 탄성계수, 열팽창계수, 체적 열용량은 실험 및 이론에 기초한 결과들과 비교하여 검증하였다.