• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.150.2-150.2
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• 2013

We elucidate the mechanism of the self-assembled organic layer formation at the organic/metal interface of hexaaza-triphenylene-hexacarbonitrile (HATCN)/Au(111) by first-principles calculations and Lowtemperature scanning tunneling microscope (STM). In this work, we used HATCN to deposit organic material which is well known as an efficient OLED charge generation material. Low-temperature STM measurements revealed that self-assembled hexagonal porous structure is formed at terraces of Au(111). We also found that the hexagonal porous structure has chirality and forms only small (<1000 $nm^2$) phaseseparated chiral domains that can easily change their chiral phase in subsequence STM images at 80 K. To explain the mechanism of these observation, we calculated the molecular-molecular and molecule-surface interaction energies by using density functional theory method. We found that the change of their chiral phase resulted from the competition between the two energies. These results have not only verified our experimental observations, but also revealed the delicate balance between different interactions that caused the self-assembed structures at the surface.

• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.948-952
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• 1999

Electrophilic substitutions on β-position of 2,5-dimethyl pyrrole have been investigated theoretically. The electron donating methyl groups enrich electron densities on C-3, C-4 positions and π* interactions with methyl groups substituted on C-2 and C-5 positions pushed up the HOMO level of the pyrroles consequently induce rapid substitutions on C-3, C-4 sites. Substitution of phenylsulfonyl group on nitrogen stabilized LUMO levels through weak π bonding interactions. Unexpected deoxidation reaction underwent on the sulfonyl group substituted at C-3 position. The structures were solved by X-ray crystallography. Meanwhile, gas phase HF/6-31G* and density functional method (B3LYP/6-31G*) calculations gave favorable energies for 1-phenylsulfinyl pyrrole (6) over 3-phenylsulfinyl pyrrole (5) by 3.6-4.7 kcal/mol which is contrary to the experimental result. However the methods involve the effects of molecular polarizability and solvent, molecular dynamics (MD) and ab-initio self consistent reaction field (SCRF) calculations showed same trend as experiments. According to MD calculations, compound 5 is more stable than compound 6 by 4.15 kcal/mol and the SCRF, HF/6-31G* calculations gave more stable energy value for structure 5 than 6 by 0.03 kcal/mol.

• Coupled systems mechanics
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• v.3 no.4
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• pp.329-344
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• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

• Journal of Dental Rehabilitation and Applied Science
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• v.37 no.1
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• pp.39-47
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• 2021

Compared to conventional method, if metal framework of removable partial denture is fabricated by selective laser melting, various laboratory works are omitted, saving time and simplifying the process. In addition, metal framework with homogeneous density can be obtained, expecting excellent mechanical properties, especially resistance to fatigue fracture. In these cases, impression were taken using conventional methods in partial edentulous patients, master casts were fabricated and scanned to obtain digital data. After designing the metal frameworks on the scanned data, removable partial dentures were fabricated using selective laser melting methods. Through these procedure, satisfactory outcomes were achieved both in functional and esthetic aspects.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.36 no.2
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• pp.151-157
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• 2023

Integrating dielectric materials into LTCC is a convenient method to increase the integration density in electronic circuits. To enable co-firing of the high-k and low-k dielectric LTCC materials in a multi-material hetero-laminate, the shrinkage characteristics of both materials should be similar. Moreover, thermal expansion mismatch between materials during co-firing should be minimized. The alternating stacking of an LTCC with silica filler and that with calcium-zirconate filler was observed to examine the use of the same glass in different LTCCs to minimize the difference in shrinkage and thermal expansion coefficient. For the LTCC of silica filler with a low dielectric constant and that of calcium zirconate filler with a high dielectric constant, the amount of shrinkage was examined through a thermomechanical analysis, and the predicted appropriate fraction of each filler was applied to green sheets by tape casting. The green sheets of different fillers were alternatingly laminated to the thickness of 500 ㎛. As a result of examining the junction, it was observed through SEM that a complete bonding was achieved by constrained sintering in the structure of 'calcium zirconate 50 vol%-silica 30 vol%-calcium zirconate 50 vol%'.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2022.11a
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• pp.73-74
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• 2022

The corrosion inhibitive effect of a new hydrazone-based heterocyclic compound for steel in simulated concrete pore solution with 3.5 wt.% sodium chloride was investigated by experimental and computational techniques. Electrochemical studies, up to 30 days of immersion, and surface analysis (X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and scanning electron microscope (SEM)) were performed to assess the corrosion protection abilities of investigated compound for steel rebar. Results showed that adding the organic compound to the chloride contaminated concrete pore solution decreased the corrosion rate of the steel rebar thanks to the effective adsorption of inhibitor molecules. After 30 days of immersion of steel rebar in inhibited chloride contaminated synthetic concrete pore solution, the inhibition efficiency exceeded 80% at low concentration of 1 mmol/L. Computational studies by Density Functional based Tight Binding (DFTB) method revealed the formation of covalent bonds between the hydrazone molecule and the iron surface.

• Korean Journal of Materials Research
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• v.11 no.6
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• pp.492-497
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• 2001

We report the characteristics and the dependence of sputter-deposited Ta films on the process parameters. The properties of as-deposited Ta films such as deposition rate, resistivity, Rs uniformity, reflectivity, and stress were investigated and analyzed as a function of process parameter using a statistical experimental method. The functional relationships between the independent and dependent variables were predicted by surface response. The optimal deposition condition of DC magnetron sputtered Ta films was obtained at the chamber pressure of 2 mTorr, power density of 8 W/$\textrm{cm}^2$, and substrate temperature of 2$0^{\circ}C$ by means of resistivity and Rs uniformity. The fitness value for quadratic model as evaluated by the R- square was 0.85~ 0.9 without pooling. The as-deposited Ta films exhibited the resistivity of ~180$\mu$$\Omega$cm with Rs uniformity of ~2%. The transmission electron microscopy and x-ray diffractometry identified that the phase of as-deposited film was $\beta$-Ta having the grain size of 100~200.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.26 no.10
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• pp.2073-2081
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• 2002

In product design and manufacturing, axiomatic design provides a systematic approach for the decision-making process. Two axioms have been defined such as the Independence Axiom and the Information Axiom. The Information Axiom states that the best design among those that satisfy the independence axiom is the one with the least information content. In other words, the best design is the one that has the highest probability of success. On the other hand, the Taguchi robust design is used in the two-step process; one is "reduce variability," and the other is "adjust the mean on the target." The two-step can be interpreted as a problem that has two FRs (functional requirements). Therefore, the Taguchi method should be used based on the satisfaction of the Independence Axiom. Common aspects exist between the Taguchi method and Axiomatic Design in that a robust design is induced. However, different characteristics are found as well. The Taguchi method does not have the design range, and the probability of success may not be enough to express robustness. Our purpose is to find the one that has the highest probability of success and the smallest variation. A new index is proposed to satisfy these conditions. The index is defined by multiplication of the robustness weight function and the probability density function. The robustness weight function has the maximum at the target value and zero at the boundary of the design range. The validity of the index is proved through various examples.gh various examples.

• Structural Engineering and Mechanics
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• v.85 no.5
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• pp.635-644
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• 2023

The design of honeycomb sandwich structures is often challenging because these structures can be tailored from a variety of possible cores and face sheets configurations, therefore, the design of sandwich structures is characterized as a time-consuming and complex task. A data-driven computational approach that integrates the analytical method and Artificial Neural Network (ANN) is developed by the authors to rapidly predict the design of sandwich structures for a targeted maximum structural deflection. The elaborated ANN reverse design approach is applied to obtain the thickness of the sandwich core, the thickness of the laminated face sheets, and safety factors for composite sandwich structure. The required data for building ANN model were obtained using the governing equations of sandwich components in conjunction with the Monte Carlo Method. Then, the functional relationship between the input and output features was created using the neural network Backpropagation (BP) algorithm. The input variables were the dimensions of the sandwich structure, the applied load, the core density, and the maximum deflection, which was the reverse input given by the designer. The outstanding performance of reverse ANN model revealed through a low value of mean square error (MSE) together with the coefficient of determination (R2) close to the unity. Furthermore, the output of the model was in good agreement with the analytical solution with a maximum error 4.7%. The combination of reverse concept and ANN may provide a potentially novel approach in designing of sandwich structures. The main added value of this study is the elaboration of a reverse ANN model, which provides a low computational technique as well as savestime in the design or redesign of sandwich structures compared to analytical and finite element approaches.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.38 no.1
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• pp.13-22
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• 2001

This paper presents three dimensional structure of RF packages and the improvement effect of its electrical characteristics when implementing RF transceivers. We divided RF modules into several subunits following each subunit function based on the partitioning algorithm which suggests a method of three dimension stacking interconnection, PAA(pad area array) interconnection and stacking of three dimensional RF package structures. 224MHz ITS(Intelligent Transportation System) RF module subdivided into subunits of functional blocks of a receiver(RX), a transmitter(TX), a phase locked loop(PLL) and power(PWR) unit, simultaneously meeting the requirements of impedance characteristic and system stability. Each sub­functional unit has its own frequency region of 224MHz, 21.4MHz, and 450KHz~DC. The signal gain of receiver and transmitter unit showed 18.9㏈, 23.9㏈. PLL and PWR modules also provided stable phase locking, constant voltages which agree with design specifications and maximize their characteristics. The RF module of three dimension stacking structure showed $48cm^3$, 76.9％ reduction in volume and 4.8cm, 28.4％ in net length, 41.8$^{\circ}C$, 37% in maximum operating temperature, respectively. We have found that three dimensional PAA package structure is able to produce high speed, high density, low power characteristics and to improve its functional characteristics by subdividing RF modules according to the subunit function and the operating frequency, and the features of physical volume, electrical characteristics, and thermal conditions compared to two dimensional RF circuit modules.