• Membrane Journal
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• v.27 no.4
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• pp.358-366
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• 2017

The most important factor in the performances of polymer electrolyte membranes for fuel cells is how fast hydrogen ions can be transported along the water channel formed inside the electrolyte membrane. Since the morphology of the water channel and the diffusivity of the protons are very important factors for the proton transport behavior, various molecular dynamics simulation studies are being carried out to clarify this. The force-field is an important variable parameterizing the movement and interaction of each atom in molecular dynamics simulation. In this study, proton diffusivities of the 3D models of polymer electrolyte membranes were calculated in order to analyze the effects of various types of force-fields on the molecular simulation. It has been found that the charge value determining the non-bonding interaction plays a very important role in the formation of the water channel morphology, and the COMPASS force-field can calculate the accurate proton diffusion behavior. Accordingly, for molecular dynamics simulation of polymer electrolyte membranes, the proper selection of the force-field is very important due to its great effect on the proton diffusion as well as the final molecular structure.

• Korean Chemical Engineering Research
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• v.49 no.4
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• pp.423-431
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• 2011

Recentincreasing awareness of the environmental damage caused by the $CO_2$ emission of fossil fuelsstimulated the interest in alternative and renewable sources of energy. Fuel cell is a representative example of hydrogen energy utilization. In this study, Molten Carbonate Fuel Cell system is simulated by using $Aspen^{TM}$. Stack model is consisted of equilibrium reaction equations using $ACM^{TM}$(Aspen Custom Modeler). Balance of process of fuel cell system is developed in Aspen $Plus^{TM}$ and simulated at steady-state. Analysis of performance of the system is carried out by using sensitivity analysis tool with main operating parameters such as current density, S/C ratio, and fuel utilization and recycle ratio.In Aspen $Dynamics^{TM}$, dynamics of MCFC system is simulated with PID control loops. From the simulation, we proposed operation range which generated maximum power and efficiency in MCFC power plant.

• Journal of the Korean Solar Energy Society
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• v.36 no.2
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• pp.9-17
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• 2016

In order to examine how accurately the wind farm design software, WindPRO and Meteodyn WT, predict annual energy production (AEP), an investigation was carried out for Seongsan wind farm of Jeju Island. The one-year wind data was measured from wind sensors on met masts of Susan and Sumang which are 2.3 km, and 18 km away from Seongsan wind farm, respectively. MERRA (Modern-Era Retrospective Analysis for Research and Applications) reanalysis data was also analyzed for the same period of time. The real AEP data came from SCADA system of Seongsan wind farm, which was compare with AEP data predicted by WindPRO and Meteodyn WT. As a result, AEP predicted by Meteodyn WT was lower than that by WindPRO. The analysis of using wind data from met masts led to the conclusion that AEP prediction by CFD software, Meteodyn WT, is not always more accurate than that by linear program software, WindPRO. However, when MERRA reanalysis data was used, Meteodyn WT predicted AEP more accurately than WindPRO.

• Nuclear Engineering and Technology
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• v.19 no.3
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• pp.198-204
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• 1987

A plant simulation code, MCSIM (Micro-Computer SIMulator), has been developed to simulate plant transient accidents for pressurized water reactors. Reactor coolant system is modeled using decoupled energy and momentum equations, drift flux two-phase flow model and integral momentum equation. A two-fluid pressurizer model is used to simulate the pressurizer dynamics. Pot Boiler model is used for steam generator, steady-state decoupled energy and momentum equations for secondary side system, and point kinetics equations for nuclear power calculation. For test of the present version of MCSIM, complete loss of flow and RCCA withdrawal accidents are calculated with MCSIM. The results are compared with those in FSAR of KNU 5 & 6.

• Journal of Ocean Engineering and Technology
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• v.35 no.3
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• pp.229-237
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• 2021

A numerical hydrodynamic performance analysis of the pitch-type multibody wave energy converter (WEC) is carried out based on both linear potential flow theory and computational fluid dynamics (CFD) in the unidirectional wave condition. In the present study, Salter's duck (rotor) is chosen for the analysis. The basic concept of the WEC rotor, which nods when the pressure-induced motions are in phase, is that it converts the kinetic and potential energies of the wave into rotational mechanical energy with the proper power-take-off system. This energy is converted to useful electric energy. The analysis is carried out using three WEC rotors. A multibody analysis using linear potential flow theory is performed using WAMIT (three-dimensional diffraction/radiation potential analysis program), and a CFD analysis is performed by placing three WEC rotors in a numerical wave tank. In particular, the spacing between the three rotors is set to 0.8, 1, and 1.2 times the rotor width, and the hydrodynamic interaction between adjacent rotors is checked. Finally, it is confirmed that the dynamic performance of the rotors slightly changes, but the difference due to the spacing is not noticeable. In addition, the CFD analysis shows a lateral flow phenomenon that cannot be confirmed by linear potential theory, and it is confirmed that the CFD analysis is necessary for the motion analysis of the rotor.

• Journal of Hydrogen and New Energy
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• v.34 no.2
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• pp.196-204
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• 2023

This study performed the numerical analysis of the internal flow phenomena of 1 kWe-class solid oxide fuel cell (SOFC) stacks with internal manifold type and planar cells using commercial computational fluid dynamics (CFD) software, Star-CCM+. In particular, the locations where the turbulent phenomena occur inside the SOFC stack were investigated. In addition, the laminar flow model and the standard k-ε turbulent model were used to calculate the SOFC stack, separately. And, the calculation results of both laminar and turbulent models were compared. The calculation results showed that turbulent phenomena occurred mainly in the cathode flow. Especially, the turbulent phenomena were found in the cathode inlet/outlet region, and local turbulence occurred in the end plate near the inlet pipe.

• Genomics & Informatics
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• v.15 no.4
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• pp.142-146
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• 2017

More effective production of human insulin is important, because insulin is the main medication that is used to treat multiple types of diabetes and because many people are suffering from diabetes. The current system of insulin production is based on recombinant DNA technology, and the expression vector is composed of a preproinsulin sequence that is a fused form of an artificial leader peptide and the native proinsulin. It has been reported that the sequence of the leader peptide affects the production of insulin. To analyze how the leader peptide affects the maturation of insulin structurally, we adapted several in silico simulations using 13 artificial proinsulin sequences. Three-dimensional structures of models were predicted and compared. Although their sequences had few differences, the predicted structures were somewhat different. The structures were refined by molecular dynamics simulation, and the energy of each model was estimated. Then, protein-protein docking between the models and trypsin was carried out to compare how efficiently the protease could access the cleavage sites of the proinsulin models. The results showed some concordance with experimental results that have been reported; so, we expect our analysis will be used to predict the optimized sequence of artificial proinsulin for more effective production.

• Journal of Electrical Engineering and Technology
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• v.10 no.2
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• pp.625-633
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• 2015

The effect of altitude on thermal conduction, surface temperature, and thermal radiation of partial arc was investigated on the basis of molecular gas dynamics to facilitate a deep understanding of the pollution surface discharge mechanism. The DC flashover model was consequently modified at high altitude. The validity of the modified DC flashover model proposed in this paper was proven through a comparison with the results of high-altitude simulation experiments and earlier models. Moreover, the modified model was found to be better than the earlier modified models in terms of forecasting the flashover voltage. Findings indicated that both the thermal conduction coefficient and the surface thermodynamics temperature of partial arc had a linear decrease tendency with the altitude increasing from 0 m to 3000 m, both of which dropped by approximately 30% and 3.6%, respectively. Meanwhile, the heat conduction and the heat radiation of partial arc both had a similar linear decrease of approximately 15%. The maximum error of DC pollution flashover voltage between the calculation value according to the modified model and the experimental value was within 6.6%, and the pollution flashover voltage exhibited a parabola downtrend with increasing of pollution.

• Advances in nano research
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• v.3 no.3
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• pp.143-168
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• 2015

Initiation of crack and its growth simulation requires accurate model of traction - separation law. Accurate modeling of traction-separation law remains always a great challenge. Atomistic simulations based prediction has great potential in arriving at accurate traction-separation law. The present paper is aimed at establishing a method to address the above problem. A method for traction-separation law prediction via utilizing atomistic simulations data has been proposed. In this direction, firstly, a simpler approach of common neighbor analysis (CNA) for the prediction of crack growth has been proposed and results have been compared with previously used approach of threshold potential energy. Next, a scheme for prediction of crack speed has been demonstrated based on the stable crack growth criteria. Also, an algorithm has been proposed that utilizes a variable relaxation time period for the computation of crack growth, accurate stress behavior, and traction-separation atomistic law. An understanding has been established for the generation of smoother traction-separation law (including the effect of free surface) from a huge amount of raw atomistic data. A new curve fit has also been proposed for predicting traction-separation data generated from the molecular dynamics simulations. The proposed traction-separation law has also been compared with the polynomial and exponential model used earlier for the prediction of traction-separation law for the bulk materials.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.19 no.2
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• pp.116-125
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• 2006

We have presented a nanoelectromechanical (NEM) model based on atomistic simulations. Our models were applied to a NEM device as called a nanotube random access memory (NRAM) operated by an atomistic capacitive model including a tunneling current model. We have performed both static and dynamic analyses of a NRAM device. The turn-on voltage obtained from molecular dynamics simulations was less than the half of the turn-on voltage obtained from the static simulation. Since the suspended carbon nanotube (CNT) oscillated with the amplitude for the oscillation center under an externally applied force, the quantity of the CNT-gold interaction in the static analysis was different from that in the dynamic analysis. When the gate bias was applied, the oscillation centers obtained from the static analysis were different from those obtained from the dynamics analysis. Therefore, for the range of the potential difference that the CNT-gold interaction effects in the static analysis were negligible, the vibrations of the CNT in the dynamics analysis significantly affected the CNT-gold interaction energy and the turn-on voltage. The turn-on voltage and the tunneling resistance obtained from our tunneling current model were in good agreement with previous experimental and theoretical works.