• 설비공학논문집
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• 제8권2호
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• pp.240-253
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• 1996

The refrigeration cycle of automobile air-conditioners is simulated in an effort to provide a computational tool for optimum thermodynamic design. In the simulation, thermodynamic and heat transfer analysis was performed for the four major components : evaporator, condenser, compressor, and expansion valve. Effectiveness-NTU method was used for modeling both evaporator and condenser. The evaporator was divied into many subgrids and simultaneous cooling and dehumidifying analysis was performed for each grid to predict the performance accurately. Blance equations were used to model the compressor instead of using the compressor map. The performance of each component was checked against the measured data with CFC-12. Then, all the components were combined to yield the total system performance. Predicted cycle points were compared against the measured data with HFC-134a and the deviation was found to be less than 5% for all data. Finally, the system model was used to predict the performance of CFC-12 and HFC-134a for comparison. The results were very reasonable as compared to the trend deduced from the measured data.

• 한국수소및신에너지학회논문집
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• 제30권6호
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• pp.513-522
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• 2019

It is not easy to refuel quickly and safely with 70 MPa hydrogen. This is because the temperature in the vehicle tank rises sharply due to Joule-Thomson effect, etc. Thus protocols such as SAE J2601 in the United States and JPEC-S 0003 in Japan were established. However, they have the problem of over-complexity and lack of versatility by setting the preconditions for hot and cold cases and introducing a number of look-up tables. This study was conducted with the ultimate goal of developing new protocols based on complete real-time communication. Thermodynamic models were made and programs were developed for hydrogen refueling simulations. Simulation results confirmed that there are five parameters in the influencing factors of the hydrogen refueling protocol.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.237-249
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• 2014

Deposition of amyloid-${\beta}$ ($A{\beta}$) proteins is the conventional pathological hallmark of Alzheimer's disease (AD). The $A{\beta}$ protein formed from the amyloid precursor protein is predominated by the 40 residue protein ($A{\beta}40$) and by the 42 residue protein ($A{\beta}42$). While $A{\beta}40$ and $A{\beta}42$ differ in only two amino acid residues at the C-terminal end, $A{\beta}42$ is much more prone to aggregate and exhibits more neurotoxicity than $A{\beta}40$. Here, we investigate the molecular origin of the difference in the aggregation propensity of these two proteins by performing fully atomistic, explicit-water molecular dynamics simulations. Then, it is followed by the solvation thermodynamic analysis based on the integral-equation theory of liquids. We find that $A{\beta}42$ displays higher tendency to adopt ${\beta}$-sheet conformations than $A{\beta}40$, which would consequently facilitate the conversion to the ${\beta}$-sheet rich fibril structure. Furthermore, the solvation thermodynamic analysis on the simulated protein conformations indicates that $A{\beta}42$ is more hydrophobic than $A{\beta}40$, implying that the surrounding water imparts a larger thermodynamic driving force for the self-assembly of $A{\beta}42$. Taken together, our results provide structural and thermodynamic grounds on why $A{\beta}42$ is more aggregation-prone than $A{\beta}40$ in aqueous environments.

• 한국결정성장학회지
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• 제8권3호
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• pp.387-387
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• 1998

본 연구에서는 기상화학 증착법으로 성장되는 GaN 후막에 대한 열역학적 전사모사를 수행하고 이를 실험결과와 비교, 검토하였다. 열역학적계산은 화학양론적 연산방식을 이용하여 수치 해석하였으며, 모사의 변수로써 온도범위는 400∼1500K, 기상비율은 $(GaCl_3)/[GaCl_3+NH_3],(N_2)/(GaCl_3+NH_3)$를 취하였다. GaN의 성장온도 범위는 이론적인 계산이 실험결과보다 훨씬 낮은 450∼750K으로 예측되었다. 성장온도에서 모사결과와 실험결과와의 차이는 GaN의 기상 에픽텍시 성장이 박막성장의 높은 활성화 에너지 때문에 반응속도론적으로 국한된 영역 내에서 발생한다는 것을 나타낸다.

• 대한화학회지
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• 제35권4호
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• pp.308-315
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• 1991

단순한 쿨롱액체들의 채심입방정계의 구조와 열역학적 성질들은 일성분 플라즈마에 대한 섭동론으로부터 계산된다. 섭동론(PT)과 Monte Cario(MC) 데이타의 비교는 좋은 일치를 보인다. 강체구 섭동론은 일성분 플라즈마 같은 먼 거리의 인력계에 적절하다. PT와 MC 데이타에 대한 동경 분포함수(g(r))와 구조인자(S(q))의 비교에서 일치를 보인다. 따라서 섭동론은 쿨롱액체의 성질 및 구조를 설명하는데 유용한 방법이다.

• Bulletin of the Korean Chemical Society
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• 제17권8호
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• pp.735-744
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• 1996

We present results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models Ⅰ-Ⅲ. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. Model Ⅰ is the original Ryckaert and Bellemans' collapsed atomic model [Discuss. Faraday Soc. 1978, 66, 95] and model Ⅱ is the expanded collapsed model which includes C-C bond stretching and C-C-C bond angle bending potentials in addition to Lennard-Jones and torsional potentials of model Ⅰ. In model Ⅲ all the carbon and hydrogen atoms in the monomeric units are represented explicitly for the alkane molecules. Excellent agreement of the results of our MD simulations of model Ⅰ for n-butane with those of Edberg et al.[J. Chem. Phys. 1986, 84, 6933], who used a different algorithm confirms the validity of our algorithms for MD simulations of model Ⅱ for 14 liquid n-alkanes and of models Ⅰ and Ⅲ for liquid n-butane, n-decane, and n-heptadecane. The thermodynamic and structural properties of models Ⅰ and Ⅱ are very similar to each other and the thermodynamic properties of model Ⅲ for the three n-alkanes are not much different from those of models Ⅰ and Ⅱ. However, the structural properties of model Ⅲ are very different from those of models Ⅰ and Ⅱ as observed by comparing the radial distribution functions, the average end-to-end distances and the root-mean-squared radii of gyrations.

• 열처리공학회지
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• 제31권6호
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• pp.300-306
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• 2018

In the present study we proposed new equations to predict the liquidus temperature curve for hypoeutectic Al-Si-Cu-Mg alloy. A thermodynamic simulation was carried out to calculate the liquidus temperature, eutectic temperature and eutectic Si concentration with different Si, Cu, and Mg contents in hypoeutectic Al-Si alloys. Regressed equations were derived using the thermodynamic simulation results by multiple regression analysis. The proposed equations were compared with the equations reported previously by other researchers and agreed better with the experimental data. The addition of Cu and Mg lowered the eutectic temperature. The eutectic Si concentration was decreased by adding Cu whereas that was increased by adding Mg. Al-Si binary phase diagram was successfully predicted with a consideration of the effect of Cu and Mg addition by using the proposed equations.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2005년도 창립60주년 기념 추계 학술대회
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• pp.11.1-11.1
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• 2005

• Bulletin of the Korean Chemical Society
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• 제31권8호
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• pp.2386-2388
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• 2010

• 오토저널
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• 제3권3호
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• pp.49-57
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• 1981

A cycle simulation of 4 cycle spark ignition engine using methanol-water blend as a fuel has been developed for study of prediction of power, specific fuel consumption, mean effective pressure and thermal efficiency. One-dimensional flow model for intake process and thermodynamic model for combustion process were selected. After, performance test was made with conventional engine which was modified in consideration of fuel properties. And computational results by simulation have been compared with experimental results. As the agreement between computational and experimental results was good, prediction of engine performance by was possible.