• Bulletin of the Korean Chemical Society
• /
• v.32 no.1
• /
• pp.162-168
• /
• 2011

Many ligands have been experimentally designed and tested for their activities as inhibitors against bacterial enoyl-ACP reductase (FabI), ENR. Here the binding energies of the reported ligands with the E. coli ENR-$NAD^+$ were calculated, analyzed and compared, and their molecular dynamics (MD) simulation study was performed. IDN, ZAM and AYM ligands were calculated to have larger binding energies than TCL and IDN has the largest binding energy among the considered ligands (TCL, S54, E26, ZAM, AYM and IDN). The contribution of residues to the ligand binding energy is larger in E. coli ENR-NAD+-IDN than in E. coli ENR-$NAD^+$-TCL, while the contribution of $NAD^+$ is smaller for IDN than for TCL. The large-size ligands having considerable interactions with residues and $NAD^+$ have many effective functional groups such as aromatic $\pi$ rings, acidic hydroxyl groups, and polarizable amide carbonyl groups in common. The cation-$\pi$ interactions have large binding energies, positively charged residues strongly interact with polarisable amide carbonyl group, and the acidic phenoxyl group has strong H-bond interactions. The residues which have strong interactions with the ligands in common are Y146, Y156, M159 and K163. This study of the reported inhibitor candidates is expected to assist the design of feasible ENR inhibitors.

• Journal of Korean Association for Spatial Structures
• /
• v.18 no.1
• /
• pp.117-125
• /
• 2018

Recently, various building integrated wind power (BIWP) approaches have been used to produce energy by installing wind power generators in high-rise buildings constructed in urban areas. BIWP has advantages in that it does not require support to position the turbine up to the installation height, and the energy produced by the wind turbine can be applied directly to the building. The accurate evaluation of wind speed is important in urban wind power generation. In this study, a wind tunnel test and computational fluid dynamics (CFD) analysis were conducted to evaluate the wind speed for installing wind turbines between buildings. The analysis results showed that the longer the length of the buildings, which had the same height, the larger the wind speed between the two buildings. Furthermore, the narrower the building's width, the higher the wind velocity; these outcomes are due to the increase in the Venturi effect. In addition, the correlation coefficient between the results of the wind tunnel test and the CFD analysis was higher than 0.8, which is a very high value.

• Journal of the Society of Naval Architects of Korea
• /
• v.54 no.2
• /
• pp.132-142
• /
• 2017

As the International Maritime Organization (IMO) recently introduced the Energy Efficiency Design Index (EEDI) for new ships building and the Energy Efficiency Operational Indicator (EEOI) for ship operation, thus an accurate estimation of added resistance of ships advancing in waves has become necessary. In the present study, OpenFOAM, computational fluid dynamics libraries of which source codes are opened to the public, was used to calculate the added resistance and motions of the KCS. Unstructured grid using a hanging-node and cut-cell method was used to generate dense grid around a wave and KCS. A dynamic deformation mesh method was used to consider the motions of the KCS. Five wavelengths from a short wavelength (${\lambda}/LPP=0.65$) to a long wavelength (${\lambda}/LPP=1.95$) were considered. The added resistance and the heave & pitch motions calculated for various waves were compared with the results of model experiments.

• Transactions of the Korean hydrogen and new energy society
• /
• v.27 no.1
• /
• pp.29-35
• /
• 2016

It is important to uniformly supply the fuel gas into the reaction activity area in polymer electrolyte membrane fuel cell (PEMFC). Recent studies have shown that the cell performance can be significantly improved by employing metal foam gas distributor as compared with the conventional bipolar plate types. The metal foam gas distributor has been reported to be more efficient to fuel transport. In this study, three-dimensional computational fluid dynamics (CFD) simulations have been performed to examine the effects of metal foam flow field design on the fuel supply to the reaction site. Darcy's law is used for the flow in the porous media. By solving additional advection equation for fluid particle trajectory, the gas transport has been visualized and examined for various geometrical configuration of metal foam gas distributor.

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.62-66
• /
• 2016

Tumor suppressor protein p53 loses its function upon binding with the HDM2 protein, and inhibiting the p53-HDM2 interaction is critical to suppress tumor cell growth. Recently, the cyclized helix-loop-helix peptide (cHLH) mimicking the ${\alpha}-helix$ part of the p53 protein has been designed and found to exhibit high binding affinity with HDM2. Here, we report the structural and thermodynamic characteristics of the bound complex of the cHLH peptide with the HDM2 protein. We performed molecular dynamics simulations to investigate the structural features of the cHLH peptide as well as its complex with the HDM2. The binding free energy calculation based on the integral equation theory was also executed to quantify the binding affinity for the cHLH/HDM2 complex and to understand the factors contributing to the binding affinity. We found a variety of factors for the helix stability of the cHLH peptide as well as in the complexation with the HDM2, which may provide an insight into the development of anti-cancer drug designs.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
• /
• 1993.10a
• /
• pp.77-83
• /
• 1993

In this paper, the dynamics of a 2-DOF not 1:1 resonant Hamiltonian system are studied. In the first part of the work, the behaviors of special periodic orbits called normal modes are examined by means of the harmonic balance method and their approximate stability ar analyzed by using the Synge's concept named stability in the kinematico-statical sense. Secondly, the global dynamics of the system for low and high energy are studied in terms of a perturbation analysis and Poincare' maps. In this part, one can see that the unstable normal mode generates chaotic motions resulting from the transverse intersections of the stable and unstable manifolds. Although there exist analytic methods for proving the existence of infinitely many periodic orbits, chaos, they cannot be applied in our case and thus, the Poincare' maps constructed by direct numerical integrations are utilized fot detecting chaotic motions. In the last part of the work, the existence of arbitrarily many periodic orbits of the system are proved by using a subharmonic Melnikov's method. We also study the possibility of the breakdown of invariant KAM tori only when h>h$_{0}$ (h$_{0}$:bifurcating energy) and investigate the generality of the destruction phenomena of the rational tori in the systems perturbed by stiffness and inertial coupling.

• Nuclear Engineering and Technology
• /
• v.52 no.5
• /
• pp.947-955
• /
• 2020

Predicting the sloshing motion of a coolant during a seismic assessment of a rectangular spent fuel pool is of critical concern. Linear theory, which provides a simple analytical method, has been used to predict the sloshing motion in rectangular pools and tanks. However, this theory is not suitable for the high-frequency excitation problem. In this study, the authors developed a simple analytical method for predicting the sloshing motion in a rectangular pool for a wide range of excitation frequencies. The correlation among the linear theory parameters, influencing on excitation and convective waves, and the excitation frequency is investigated. Sloshing waves in a rectangular pool with several liquid heights are predicted using the original linear theory, a modified linear theory and computational fluid dynamics analysis. The results demonstrate that the developed method can predict sloshing motion over a wide range of excitation frequencies. However, the developed method has the limitations of linear solutions since it neglects the nonlinear features of sloshing motion. Despite these limitations, the authors believe that the developed method can be useful as a simple analytical method for predicting the sloshing motion in a rectangular pool under various external excitations.

• KEPCO Journal on Electric Power and Energy
• /
• v.5 no.2
• /
• pp.103-111
• /
• 2019

The combined cycle plant is an integration of gas turbine and steam turbine, combining the advantages of both cycles. It recovers the heat energy from gas turbine exhaust to use it to generate steam. The heat recovery steam generator plays a crucial role in combined cycle plants, providing the link between the gas turbine and the steam turbine. Simulation of the performance of the HRSG is required to study its effect on the entire cycle and system. Computational fluid dynamics has potential to become a useful to validate the performance of the HRSG. In this study a solver has been implemented in the open source code, OpenFOAM, for combustion simulation in the heat recovery steam generator. The solver is based on the steady laminar flamelet model to simulate detailed chemical reaction mechanism. Thereafter, the solver is used for simulation of HRSG system. Three cases with varying fuel injections and gas turbine exhaust gas flow rates were simulated and the results were compared with measurements at the system outlet. Predicted temperature and emissions and those from measurements showed the same trend and in quantitative agreement.

• Journal of Drive and Control
• /
• v.16 no.2
• /
• pp.51-58
• /
• 2019

In this study, flow analysis and dehumidification experiment were conducted on hollow fiber membrane module to determine the dehumidification characteristics of its various configurations. A quantitative analysis of the CFD for four different models with a temperature of $30^{\circ}C$ and 30%RH inlet humidity was conducted. Each model has different shape parameters i.e. the number of hollow fiber membranes and the presence or absence of baffles. After comparison between the flow analysis results and dehumidification experiment results, the percentage error was found to be approximately 2%. The moisture removal rate for each model was calculated using flow analysis data. It was found that the moisture removal rate of refined model with three baffles and eight hollow fiber membranes was highest among the four modeled modules of hollow fiber membrane one, i.e. about 60%.

• Nuclear Engineering and Technology
• /
• v.53 no.2
• /
• pp.455-465
• /
• 2021

The Molten Salt Reactor (MSR), one of the six advanced reactor types of the 4th generation nuclear energy systems, has many impressive features including economic advantages, inherent safety and nuclear non-proliferation. This paper introduces a system analysis code named TREND, which is developed and used for the steady and transient simulation of MSRs. The TREND code calculates the distributions of pressure, velocity and temperature of single-phase flows by solving the conservation equations of mass, momentum and energy, along with a fluid state equation. Heat structures coupled with the fluid dynamics model is sufficient to meet the demands of modeling MSR system-level thermal-hydraulics. The core power is based on the point reactor neutron kinetics model calculated by the typical Runge-Kutta method. An incremental PID controller is inserted to adjust the operation behaviors. The verification and validation of the TREND code have been carried out in two aspects: detailed code-to-code comparison with established thermal-hydraulic system codes such as RELAP5, and validation with the experimental data from MSRE and the CIET facility (the University of California, Berkeley's Compact Integral Effects Test facility).The results indicate that TREND can be used in analyzing the transient behaviors of MSRs and will be improved by validating with more experimental results with the support of SINAP.