• Journal of the Semiconductor & Display Technology
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• v.10 no.3
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• pp.49-52
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• 2011

This paper shows the results of classical molecular dynamics modeling for the interaction between spherical nano abrasive and substrate in chemical mechanical polishing processes. Atomistic modeling was achieved from 3-dimensional molecular dynamics simulations using the Morse potential functions for chemical mechanical polishing. The abrasive dynamics was modeled by three cases, such as slipping, rolling, and rotating. Simulation results showed that the different dynamics of the abrasive results the different features of surfaces. The simulation concerning polishing pad, abrasive particles and the substrate has same results.

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2491-2494
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• 2013

The effect of additives in an electrolyte solution on the conversion efficiency of a dye sensitized solar cell was investigated. A density functional theory (DFT) method was used to examine the physical and chemical properties of nitrogen-containing additives adsorbed on a $TiO_2$ surface. Our results show that additives which cause lower partial charges, higher Fermi level shifts, and greater adsorption energies tend to improve the performance of DSSCs. Steric effects that prevent energy losses due to electron recombination were also found to have a positive effect on the conversion efficiency. In this work, 3-amino-5-methylthio-1H-1,2,4-triazole (AMT) has been suggested as a better additive than the most popular additive, TBP, and verified with experiments.

• Korean Journal of Materials Research
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• v.6 no.6
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• pp.555-560
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• 1996

The vibrational behavior and the molecular dynamics of the high Tc superconductor Ba0.6K0.4BiO3 have been studied experimentally and by atomistic computer simulation methods. For Ba0.6K0.4BiO3, the vibrational spectrum is dominated by oxygen ion modes from 150cm-1 to 820cm-1 including infrared absorption bands at 330, 480, 640 and 830cm-1including infrared absorption bands at 330, 480, 640 and 830cm-1at room temperature. Band assignments are discussed in relation to those bands predicted by simulations, and the infrared and Raman measurements reported in the literature.

• Advances in concrete construction
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• v.4 no.4
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.373-376
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• 2016

Transition metal dichalcogenides (TMDs) such as $MoS_2$ is the thinnest semiconductor, exhibits promising prospects in the applications of optoelectronics, catalysis and hydrogen storage devices. Uniform and high quality $MoS_2$ is highly desirable in large area for its applications on commercial scale and fundamental research. Many experimental techniques i.e CVD have been developed to successfully synthesis $MoS_2$ on large scale, here in this work atomistic detail to understand the growth mechanism is addressed which was greatly overlooked. Here based on first principles calculation we found that polarity of seeding promter (crystal violet considerd in this work) controls the growth mechanism. It is also found that molybdenum destroys the precursor while sulfur adsorption with precursor is favorable.

• Multiscale and Multiphysics Mechanics
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• v.1 no.1
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• pp.15-33
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• 2016

In this paper, an asymptotic method is employed to formulate nano- or micro-beams based on strain gradient elasticity. Although a basic theory for the strain gradient elasticity has been well established in literature, a systematic approach is relatively rare because of its complexity and ambiguity of higher-order elasticity coefficients. In order to systematically identify the strain gradient effect, an asymptotic approach is adopted by introducing the small parameter which represents the beam geometric slenderness and/or the internal atomistic characteristic. The approach allows us to systematically split the two-dimensional strain gradient elasticity into the microscopic one-dimensional through-the-thickness analysis and the macroscopic one-dimensional beam analysis. The first-order beam problem turns out to be different from the classical elasticity in terms of the bending stiffness, which comes from the through-the-thickness strain gradient effect. This subsequently affects the second-order transverse shear stress in which the surface shear stress exists. It is demonstrated that a careful derivation of a first strain gradient elasticity embraces "Gurtin-Murdoch traction" as the surface effect of a one-dimensional Euler-Bernoulli-like beam model.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
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• 2005.09a
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• pp.27-30
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• 2005

A nanoelectromechanical (NEM) switching device based on carbon nanotube (CNT) was investigated using atomistic simulations. The model schematics for a CNT based three-terminal NEM switching device fabrication were presented. for the CNT-based three-terminal NEM switch, the interactions between the CNT-lever and the drain electrode or the substrate were very important. When the electrostatic force applied to the CNT-lever was the critical point, the CNT-lever was rapidly bent because of the attractive foroe between the CNT-lever and the drain. The energy curves for the pull-in and the pull-out processes showed the hysteresis loop that was induced by the adhesion of the CNT on the copper, which was the interatomic interaction between the CNT and the copper.

• Journal of the Korean Magnetic Resonance Society
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• v.23 no.1
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• pp.33-39
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• 2019

Studies on the interactions of proteins with partner molecules at the atomic resolution are essential for understanding the biological function of proteins in cells and for developing drug molecules. Solution NMR spectroscopy has shown remarkably useful capability for investigating properties on the weak to strong intermolecular interactions in both diluted and crowded solution such as cell lysates. Of note, the state-of-the-art in-cell NMR method has made it possible to obtain atomistic information on natures of intermolecular interactions between target proteins with partner molecules in living cells. In this mini-review, we comprehensively describe the several technological advances and developments in the in-cell NMR spectroscopy.

• Journal of the Korean Magnetic Resonance Society
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• v.23 no.2
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• pp.56-60
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• 2019

Study on the structure and dynamics of molecules at the atomic level is of great significance for understanding their function and stability as well as roles for various chemico-physical and biological processes. $^{17}O$ NMR spectroscopy has appeared as an elegant technique for investigating of the physicochemical and structural properties of oxygen-containing compounds such as metal organic frameworks and nanosized oxides. This method has drawn much attention as it provides unique insights into the properties of targets based on atomistic information of local oxygen environments which is otherwise difficult to obtain using other methods. In this mini review, we introduce and discuss the recent study and developments of $^{17}O$ NMR techniques which are tailored for the investigation on the structure and dynamics of water and inorganic materials.

• Journal of the Korean Society for Precision Engineering
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• v.12 no.4
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• pp.135-142
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• 1995

Recently, the analysis of microcutting with submicrometer depth of cut is tried to get a more high quality surface product, but to get a valuable result another method instead of conventional finite element method must be considered because finite element method is impossible for a very small focused region and mesh size. As the alternative method, Molecular Dynamics or Statics is suggested and accepted in the field of microcutting, indentation and crack propagation. In this paper using Molecular Dynamics simulation, the phenomena of microcutting with subnanometer chip thickness is studied and the cutting mechanism for tool edge configuration is evaluated. As the result of simulation the atomistic chip formation is achieved.