• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.493-497
• /
• 2016

Walking mechanism, there are many types. Prior to the modeling and design, we thought about a variety of mechanisms based on the Janssen mechanism to design a walking mechanism optimized for walking. The more the legs increases the stability of the structure, while the weight is heavy and if that advantage had the disadvantage, the legs are easier to walk in the utilization and structural aspects of the torque had fewer advantages. The disadvantage is that the instability mechanism, four-legged, but improve it and look forward to the idea of utilization and cost-effectiveness, its future utilization will be endless. To study this, we utilized a variety of software, such as m-sketch, Edison design program, we have seen the actual production through scientific experiments box.

• EDISON SW 활용 경진대회 논문집
• /
• 제2회(2013년)
• /
• pp.256-259
• /
• 2013

We investigate co-doping effects of conjugated P-N B-N with increasing of N concentration in the graphene sheets using a first principles based on the density functional theory. N doping sites of the graphene consider two possible sites (pyridinic and porphyrin-like). Energy calculation shows that additional doping of B atom in the porphyrin-like N doped graphene ($V+B-N_x$) is hard to form. At the low chemical potential of N, one N atom with additional doping in the graphene ($V+P-N_1$, $P/B-N_1$) has low formation energy on the other hand at high chemical potential of N, high concentration of N ($V+P-N_4$, $P/B-N_3$) in the graphene is governing conformation. From the results of electronic band structure calculation, it is found that $V+P-N_4$ and $P/B-N_3$ cases change the Fermi energy therefore type change is occurred. On the other hand, the cases of $V+P-N_1$ and N+B recover the electronic structure of pristine graphene.

• EDISON SW 활용 경진대회 논문집
• /
• 제2회(2013년)
• /
• pp.294-298
• /
• 2013

A FeRh alloy is a well-known efficient magnetocaloric material and some experimental and theoretical studies of bulk FeRh have been reported already by several groups. In this study we report first-principles calculations on magnetic properties of different thickness FeRh thin films in order to investigate the possibility to enhance further the magnetocaloric efficiency. We used two methods of a Vienna Ab-initio Simulation Package (VASP) code and SIESTA package. We found that the FeRh thin films have quite different magnetic properties from the bulk when the thickness is thinner than 6-atomic-layers. While bulk FeRh has a G-type antiferromagnetic(AFM) state, thin films which are thinner than 6-atomic-layers have an A-type AFM state or a ferromagnetic (FM) state. We will discuss possibility of magnetic phase transitions of the FeRh thin films in the view point of a magnetocaloric effect. And we found 4-, 5-, 6-layers films with Fe surface and 7-layers film with Rh surface are FM and they have relatively small magnetocrystalline anisotropy (MCA) energy about less than 70 meV. The small MCA energy leads to reduction of the strength of magnetic field in operating a magnetic refrigerator.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.23-31
• /
• 2016

자유 라디칼을 이용한 RAFT 중합은 성장하는 고분자 반응을 제어할 수 있는 특성이 있어 주목 받고 있는 고분자 합성방법 중 하나이다. 이 반응의 기작은 agent라 불리는 분자를 주축으로 삼아 단량체들을 단계적으로 성장하는 가역적 방법으로 원하지 않는 종결반응으로부터 고분자 라디칼을 보호하는 역할을 수행한다. 보호의 근본적인 원인은 중간체 상태에서의 안정화 정도와 관련이 있으나 안정해진 만큼 반응속도가 느려지는 지연효과가 발생한다. 지연효과를 유도하는 원인은 많은 논란이 있었으며 그 중 하나로 agent에 존재하는 Z 치환기의 영향을 원인으로 지목하고 있다. 본 연구는 Z 치환기의 변화에 따른 안정화 정도를 파악하기 위하여 RAFT agent로 주로 이용하는 것 중 두 개의 황이 있는 dithioester와 xanthate를 WxMacMolplt 7.3.2를 이용하여 propagation 초기 단계를 구현한 후 GAMESS2 프로그램을 이용하여 양자화학적 계산을 수행하였다. 계산결과 안정화 에너지와 경계 궤도함수에서는 phenyl기가 있을 때 공명효과에 의하여 안정화가 이루어졌으며 또한 propyl benzyl에서도 늘어난 알킬 사슬의 donating effect로 인한 안정화 영향의 범위를 발견하였다. PES 기법을 통해 두 methyl 단량체를 움직이면서 반응하는 동안의 에너지 변화를 알아보았으며 그 결과 dithioester는 Z 치환기의 변화에 더 많이 의존한다는 것을 확인하였다. 본 연구를 종합해본 결과 phenyl을 제외한 aryl기가 있는 dithioester는 낮은 addition 퍼텐셜과 안정화 에너지를 가질 수 있을 것이고 지연효과를 줄일 수 있을 것으로 기대된다.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.195-202
• /
• 2016

In this paper, crack detection method using eigen value analysis is presented. Three methods are used: theoretical analysis, finite element method with the cracked beam elements and finite element method with three dimensional continuum elements. Finite element formulation of the cracked beam element is introduced. Additional term about stress intensity factor based on fracture mechanics theory is added to flexibility matrix of original beam to model the crack. As using calculated stiffness matrix of cracked beam element and mass matrix, natural frequencies are calculated by eigen value analysis. In the case of using continuum elements, the natural frequencies could be calculated by using EDISON CASAD solver. Several cases of crack are simulated to obtain natural frequencies corresponding the crack. The surface of natural frequency is plotted as changing with crack location and depth. Inverse analysis method is used to find crack location and depth from the natural frequencies of experimental data, which are referred by another papers. Predicted results are similar with the true crack location and depth.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.90-95
• /
• 2016

Heat Shock 70kDa Protein 1-Like(HSPA1L)는 Heat-shock protein70(HSP70) family에 속하는 chaperone protein으로 polypeptide folding, assembly, protein degradation 등 다양한 biological processes에 관여하고 있다. HSPA1L은 human methyltransferase-like protein 21A(METTL21A)에 의해 lysine residue에 methylation이 일어나게 되는데, 암세포에서 일반적인 HSPA1L은 주로 세포질에서 발견되는 반면 methylated HSPA1L의 경우 주로 핵에서 발견이 됨으로써 HSPA1L methylation이 암 세포 성장에 중요할 역할을 할 것이라 추측되며 anti-cancer drug target으로 주목 받고 있다. 하지만 현재 HSPA1L의 구조가 부분적으로만 밝혀져 있어 HSPA1L와 METTL21A가 어떤 residue들이 interaction 하여 binding을 하는지에 대해서 아직 밝혀 지지 않았다. 이로 인해 anti-cancer drug target으로서의 연구에 제한이 있다. 이번 연구에서는 homology modeling(Galaxy-TBM, Galaxy-refine)을 통해 HSPA1L 전체 구조를 밝혀 낸 후, HSPA1L 와 METTL21A를 protein-protein docking을 통해 binding pose 예측을 하였다. 이러한 binding pose를 protein interaction analysis하여 HSPA1L과 METTL21A binding에 관여하는 중요 residue들을 밝혀 냈다. 이러한 structural information은 methylated HSPA1L와 암 세포 성장간의 연관성, 더 나아가 anti-cancer drug 개발로 까지도 이어 질 수 있을 것이라 생각한다.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.147-154
• /
• 2016

Co-nonsolvency is a puzzling phenomenon that a polymer swells in a good solvent individually, but it collapses in a mixture of good solvents. This structural transition with changing solvent environment has been drawing attention due to practical application for stimuli-responsive polymer. The aim of this work is to describe the physical origin of the co-nonsolvency. In this work, we present Monte Carlo simulations for polymer solutions by using simple and general model. We simulate linear and ring polymers to compare their co-nonsolvency behaviors. Calculating Flory exponents and bridging fractions gives a good description for polymer structures. While the polymer structure shows non-monotonous behavior with increasing the cosolvent fraction, the chemical potential decreases monotonously. This indicates that coil-to-globule transition of polymers is purely controlled by free energy and can be regarded as a thermodynamics transition. We also present that ring polymers have higher looping probability than linear polymers, thus the bridging fraction remains higher at high cosolvent fraction. Our study provides a new perspective to understand polymer structure when the polymer "dissolves well" in any solvent.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.183-189
• /
• 2016

In this paper, an optimization study on a helicopter rotor blade cross-section was made. Generalization was made to the baseline cross-section to simplify the analysis. To have better performance in aeroelastic response, with the aerodynamic center being the origin of the baseline, the distance between aerodynamic center and shear center, and the distance between mass center and shear center of the blade were minimized. For efficient searching of optimum solutions over the design space, grid search method, which is a method of graphical search was used. Two design variables, radius of balancing weight at leading edge, and offset of the spar from leading edge were selected for the study. Cubic spline interpolation method was used to accommodate searching of the optimum solution. 2-Leveled searching system was devised in accordance with the interpolation method. Optimum solution was found to show 6% decrease in both distance between aerodynamic center and shear center, and mass center and shear center to the baseline.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.288-291
• /
• 2016

Recently, there has been a lot of researches related to two-dimensional (2D) materials due to their new properties and applications emerging upon 2D confinement. A new type of graphene like two-dimensional layer material, nitrogenated holey two-dimensional structure C2N-h2D, that is possession of evenly distributed holes and nitrogen atoms with proper bandgap has been synthesized. Previous calculation studies already have shown that the variance of the orbital interaction, band structure of few-layer C2N-h2D suggests that interlayer coupling does play an important role in its electronic properties. In this point, using first-principles density functional theory calculation, we here explore the effect of porous embedded iron atom and iron substrate on encapsulated few layer C2N-h2D. We show the atomic structures and the corresponding electronic structures of Fe@C2N to elucidate the effect of iron. Finally, this study demonstrates that embedded iron C2N has AA-stacking as most favorable stacked structure in contrast to pure C2N. In addition, iron substrate modifies its encapsulated C2N from semi-metallic states to metallic state.

• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.37-54
• /
• 2016

The methods for estimating the change of free energy in dissipative particle dynamics (DPD) are discussed on the basis of fluctuation theorems. Fluctuation theorems are tactics to evaluate free energy changes from non-equilibrium work distributions and have several forms, as proposed by Jarzynski, Crooks, and Bennett. The validity of these methods however, has been shown merely with the molecular dynamics or Langevin dynamics. In this study, the appropriate forms of fluctuation theorems for dissipative particle dynamics, which has similar structure to that of Langevin dynamics, are suggested using Liouville's theorem, and they are proved equivalent to original fluctuation theorems. Work distribution functions, which are probability distribution functions of works exerted on the system within the systematic change, are the basics of fluctuation theorems and their shapes are turned out to be dependent on the phase space trajectory of the change of the system. The reliability of Jarzynski and Crooks methods is highly dependent on the number of simulations to measure works and the shapes of the work distribution functions. Bennett method, however, can evaluate free energy changes even when Jarzynski and Crooks methods fail to do so.