• Macromolecular Research
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• v.8 no.5
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• pp.224-230
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• 2000

Molecular mechanics technique has been used for finding energy-minimized conformation to understand the mechanism of yielding of glassy polymers in atomistic level. As a model polymer, amor- phous isotactic polypropylene (iPP) was generated by molecular mechanics and molecular dynamics methods. The stress-strain cone was successfully obtained by using molecular mechanics technique. The torsional angle distribution showed no significant change during extension, although the torsional angles of certain bonds in polymer backbone changed more largely than other bonds. No significant change in the van der Waals interaction is observed at yielding point, whereas the torsional angle energy starts to decrease at yield strain.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2004.05a
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• pp.62-65
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• 2004

Recently, an approach for nanoscale 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. To solve this problem, an alternative way is developed that connects the quasimolecular dynamics (QMD) and molecular dynamics (MD). In this paper, we suggest the way to make and validate the MD-QMD coupled model.

• Fibers and Polymers
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• v.1 no.1
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• pp.18-24
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• 2000

The phase transformation of poly(trimethylene terephthalate) in crystalline state was simulated by atomistic modeling using molecular mechanics technique. The crystalline structure of PTT was successfully prepared using the well-defined unit cell structure of PTT and was satisfactorily verified by comparing that with the structure obtained from the x-ray diffraction experiments. The basic elastic properties were predicted in this study, showing that the crystalline structure of PTT is very pliable to the deformation at small strain. When the crystalline structure of PTT was stepwise deformed up to 50% of strain in chain direction under uniaxial extension condition, the change in dihedral angle of trimethylene unit from gg to tt conformation was accompanied with a large increase of stress, indicating that the phase transformation of PTT in crystalline state is difficult to occur.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.8 no.1
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• pp.43-47
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• 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.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.33 no.8
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• pp.733-738
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• 2009

Mechanical properties of <001> silicon nanowires are presented. In particular, predictions from the calculations based on different length scales, first principles calculations, atomistic calculations, and continuum nanomechanical theory, are compared for <001> silicon nanowires. There are several elements that determine the mechanics of silicon nanowires, and the complicated balance between these elements is studied. Specifically, the role of the increasing surface effects and reduced dimensionality predicted from theories of different length scales are compared. As a prototype, a Tersoff-based empirical potential has been used to study the mechanical properties of silicon nanowires including the Young's modulus. The results significantly deviates from the first principles predictions as the size of wire is decreased.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.16 no.12S
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• pp.1165-1174
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• 2003

The responses of hypothetical silicon nanotubes under torsion have been investigated using an atomistic simulation based on the Tersoff potential. A torque, proportional to the deformation within Hooke's law, resulted in the ribbon-like flattened shapes and eventually led to a breaking of hypothetical silicon nanotubes. Each shape change of hypothetical silicon nanotubcs corresponded to an abrupt energy change and a singularity in the strain energy curve as a function of the external tangential force, torque, or twisted angle. The dynamics o silicon nanotubes under torsion can be modelled in the continuum elasticity theory.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.116-119
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• 2016

Chlorosulfolipids(CSLs)는 1960 년대에 해조류에서 발견되었다. 하지만 당시 기술력으로는 해조류에서 CSLs 를 추출해 내는 것이 불가능하여 연구가 중단 되었다. 그 후로 40 년 뒤 2009 년이 되어서야 CSLs 를 추출할 수 있게 되었다. CSLs 가 독성을 지니고 있다는 연구가 보고 되어 왔다. 하지만 이 CSL 가 형성하는 구조를 실험으로 알수가 없고 아직까지 학회에 보고 된 적이 없다. 따라서 본 연구원이 MD 시뮬레이션을 이용하여 CSLs 가 형성하는 세포막의 구조를 알아보기 위하여 Coarse-grain 모델을 이용한 CSLs 의 Self-Assembly 연구와 이 결과로 인해 얻은 정보로 atomistic 모델을 만들어서 MD 시뮬레이션을 수행하였다.

• Proceedings of the Korean Magnestics Society Conference
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• 2007.05a
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• pp.116.2-116.2
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• 2007

• Proceedings of the Korean Magnestics Society Conference
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• 2007.05a
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• pp.90.2-90.2
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• 2007

• Journal of the Korean Magnetic Resonance Society
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• v.18 no.2
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• pp.69-73
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• 2014