• Transactions of the Korean Society of Pressure Vessels and Piping
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• v.10 no.1
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• pp.113-121
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• 2014

In this work, an integrated model including molecular dynamics and chemical rate theory was implemented to calculate the growth of point defect clusters(PDC) and copper-rich precipitates(CRP) which could change the mechanical properties of reactor pressure vessel(RPV) steels in a nuclear power plant. A number of time-dependent differential equations were established and numerically integrated to estimate the evolution of irradiation defects. The calculation showed that the concentration of the vacancies was higher than that of the self-interstitial atoms. The higher concentration of vacancies induced a formation of the CRPs in the later stage. The size of the CRPs was used to estimate the mechanical property changes in RPV steels, as is the same case with the PDCs. The calculation results were compared with the measured values of yield strength change and Charpy V-notch transition temperature shift, which were obtained from the surveillance test data of Korean light water reactors(LWRs). The estimated values were in fair agreement with the experimental results in spite of the uncertainty of the modeling parameters.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.45 no.8
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• pp.697-703
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• 2017

A teflon ionization modeling has been conducted to predict the performance of a PPT(Pulsed Plasma Thruster). One dimensional unsteady circuit model and Teflon ablation model were implemented. The Saha equation was adapted to predict the ionization of Carbon and Fluorine gas. The lumped circuit model including a resistance and a inductance model of a plasma was adapted to predict the magnitude of a discharge current. Numerical simulation results had good agreements with pervious research. The degree of current change according to PPT operating voltage was examined.

• Journal of the Korean Institute of Telematics and Electronics
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• v.27 no.10
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• pp.60-67
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• 1990

This paper proposes a model-based fault detection method for linear/nonlinear system having modelling errors, nonlinearities and measurement noise. The system model is represented by the unified operator [5] in order to apply to both the continuous-time and discrete-time problems. The fault detection method suggested here accounts for the effects of noise, model mismatch and nonlinearities. Modelling errors are depicted by additive forms and the nominal model denominator is fixed via prior experiments in order to quantify the nucertainty bound on the parameter estima-tion. The least square method is used to estimate the numerator parameters of the nominal model. performance than traditional methods.

• The Korean Journal of Pesticide Science
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• v.7 no.2
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• pp.117-122
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• 2003

Modeling and synthesis of novel hydroxyethyl 2-iminothiazolines were carried out through molecular modification of lead compound, 2-phenyliminothiazolines 1, for the purpose of development of new fungicidal agrochemicals. Oxygen atom of the hydroxyethyl group in 2-iminothiazolines 3 would locate in the proximity of the imino carbon at C-2 of 2-iminothiazoline moiety through neighboring group participation, and so that it would affect the biological activity of the molecule. Reaction of $\gamma$-chloroacetoacetanilides 5 with hydroxyethylureas 6 gave 29 kinds of new corresponding hydroxyethyl 2-iminothiazolines 3 in high yields.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.410-410
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• 2010

한TFT-LCD, Solar cell, 반도체 등에 사용되는 Si 박막은 주로 PECVD로 형성한다. 이 때 사용되는 원료 가스로 $SiH_4$가 있으며 대개 $H_2$로 희석해서 사용한다. 저온 증착의 경우 전자 충돌 해리과정을 이용하여 증착이 이루어지며 이 때 중간 생성물로 $SiH_3$, $SiH_2$와 고차유도체($Si_xH_y$)가 생성된다. 고밀도 플라즈마를 이용하는 경우에는 이들의 이온(양, 음)의 비율도 막질 형성에 중요한 요소가 된다. 본 발표에서는 안테나가 외부 및 내부에 있는 경우에 대해서 모델링하였으며 해리된 유도체의 비율은 $SiH_3$ > $SiH_2$의 순서였고 가스 조성비(수소 희석비), U-type 내장형 안테나와 기판 사이의 거리, 챔버 내의 펌핑 포트의 위치 등에 의한 차이가 플라즈마 온도 및 밀도의 균일도에 미치는 영향을 분석하였다. 수치 모델상의 가장 중요한 변수의 하나인 이온, 라디칼의 표면 재결합 상수는 문헌에서 보고된 값을 구하기 어려운 경우에는 가장 실제와 근접한 경향이 나타나는 값을 사용하였다. 이 부분은 분자 동력학 등의 기법을 이용하여 보다 상세한 데이터를 만들어 낼 수 있는 방법의 적용이 필요하다. 기본적인 $SiH_4$의 화학 반응식은 이원기[1]등의 데이터를 이용하였다. 계산 결과 중의 특이한 점의 하나는 고차 유도체인 $Si_2H_4$의 경우 중성보다 오히려 양이온의 밀도가 1 order이상 높았다. 내장형 Y-type 안테나의 경우 전력 흡수 밀도가 $10^7\;W/m^3$ 수준으로 높은 영역이 안테나 주변으로 나타났으며 안테나와 기판 사이의 거리와 압력에 따라서 기판에서의 균일도가 결정 되었다.

• Journal of the HCI Society of Korea
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• v.4 no.1
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• pp.17-27
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• 2009

A computer supported cooperative work(CSCW) system is a collaboration system, which enables cooperative works among various participants through the Internet. A collaborative virtual reality environment(CRVE) can be used in scientific research and cultural research because it can provide users with virtual experiences of three dimensional molecular models in cyberspace. However, general CVRE systems are only focused on synchronous collaborations. We propose a remote collaboration system, which provides synchronous and asynchronous cooperation in collaborative virtual reality environment. The proposed system can be applied to bioscience experiments such as molecular docking process, and crystallography simulation. The proposed system is evaluated in performance comparison with previous approaches.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.20 no.5
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• pp.232-236
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• 2010

Silicon carbide (SiC) ceramics are widely used in the application of high-temperature structural devices due to their light weight as well as superior hardness, fracture toughness, and temperature stability. In this paper, we employed classical molecular dynamics simulations using Tersoff's potential to investigate the elastic constants of the SiC crystal at high temperature. The stress-strain characteristics of the SiC crystal were calculated with the LAMMPS software and the elastic constants of the SiC crystal were analyzed. Based on the stress-strain analysis, the SiC crystal has shown the elastic deformation characteristics at the low temperature region. But the slight plastic deformation behavior was shown as applied the high strain over $1,000^{\circ}C$. Also the elastic constants of the SiC crystal were changed from about 475 GPa to 425 GPa as increased the temperature to $1,250^{\circ}C$.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.38 no.12
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• pp.1035-1042
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• 2014

Reducing the friction of engine parts is an important issue in engine design. The loss of energy in the piston assembly due to mechanical friction ranges from 40 to 55%, and there is an increase in the total energy of about 5% if the friction of the piston can be removed. In order to reduce the friction loss at the level of each engine part, it is necessary to perform a comparative analysis with other engines to determine the important factors affecting the energy loss. Several studies have been performed to analyze the lubrication based on hydrodynamic modeling, since a piston lubrication system has dimensions in the nanoscale to microscale domain. Therefore, it is necessary to determine the correlations between the molecular and continuum systems. In this study, we investigated the friction changes due to the various interactions between molecules in the wall/fluid interface, where a microscopic movement of the oil film occurs along the cylinder liner of the engine.

• Composites Research
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• v.31 no.6
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• pp.371-378
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• 2018

In this study, the thermoelastic properties of poly lactic acid (PLA) based nanocomposites are predicted by molecular dynamics (MD) simulation and a micromechanics model. The stereocomplex mixed with L-lactic acid (PLLA) and D-lactic acid (PDLA) is modeled as matrix phase and a single walled carbon nanotube is embedded as reinforcement. The glass transition temperature, elastic moduli and thermal expansion coefficients of pure matrix and nanocomposites unit cells are predicted though ensemble simulations according to the hydrolysis. In micromechanics model, the double inclusion (D-I) model with a perfect interface condition is adopted to predict the properties of nanocomposites at the same composition. It is found that the stereocomplex nanocomposites show prominent improvement in thermal stability and interfacial adsorption regardless of the hydrolysis. Moreover, it is confirmed from the comparison of MD simulation results with those from the D-I model that the interface between CNT and the stereocomplex matrix is slightly weak in nature.

• Journal of the Korean Society of Propulsion Engineers
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• v.26 no.1
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• pp.28-37
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• 2022

The burning rate estimation method of solid propellants, based on closed bomb tests, has been introduced. The composition of the combustion gas is determined by using CEA and the Noble-Abel equation of state for high pressure operation conditions. Covolume taking into account the collision among molecules due to the actual volume of the molecule is modeled by LJ potential. A cubic form function is applied to calculate the volume change of propellant grains during combustion. The estimated burning rates of five different grain configuation at high pressure are fairly compared with BRLCB results within the maximum error of 6%.