• BMB Reports
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• v.33 no.1
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• pp.54-58
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• 2000

Recent research results regarding the very long chain transmembrane ${\alpha},{\omega}-dicarboxylic$ components in the membrane of extremophilic eubacteria, such as Sarcina ventriculi, Thennotoga maritima, and Thermoanaerobacter ethanolicus have raised interesting questions concerning the physical and biochemical function on these components in the membrane. In order to understand the dynamic characteristics of these acids which reside in the bilayer membrane, 580 ps molecular dynamic simulations at 300 K were performed for two model systems. These systems were the bilayer with regular chain (C16:0 or C18:1) fatty acid methyl esters and the fatty acid bilayer containing very long chain transmembrane dicarboxylic acid methyl esters (${\alpha},{\omega}-15,16-dimethyltriacotane-dioate$ dimethyl ester; C32:0). Our analyses indicate that very long chain transmembrane dicarboxylic acids have a noticeable influence on the bilayer dynamics at a sub-nanosecond time scale. The center-ofmass mean-squared-displacement (MSD) of regular chain fatty acids adjacent to the very long chain transmembrane dicarboxylic acids decreased, the long-axis order parameter increased, and the reorientational motions of methylene groups were slowed along the hydrocarbon chains. These results indicate that the very long chain transmembrane dicarboxylic acids reduce the molecular order of the whole bilayer membrane.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2003.10a
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• pp.148-151
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• 2003

In order to achieve reliable but cost-effective crash simulations of stamped parts, sheet forming process effects were incorporated in simulations using the ideal forming theory mixed with the 3D hybrid membrane/shell method, while the subsequent crash simulations were carried out using a dynamic explicit finite element code. Example solutions performed for forming and crash simulations of I- and S-shaped rails verified that the proposed approach is cost-effective without sacrificing accuracy. The method required a significantly small amount of additional computation time, less than 3% for the specific examples, to incorporate sheet forming effects to crash simulations. As for the constitutive equation, the combined isotropic-kinematic hardening law and the non-quadratic anisotropic yield stress potential as well as its conjugate strain-rate potential were used to describe the anisotropy of AA6114-T4 aluminum alloy sheets.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3429-3443
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• 2013

Chemokine receptor (CCR2) is a G protein-coupled receptor that contains seven transmembrane helices. Recent pharmaceutical research has focused on the antagonism of CCR2 and candidate drugs are currently undergoing clinical studies for the treatment of diseases like arthritis, multiple sclerosis, and type 2 diabetes. In this study, we analyzed the time dependent behavior of CCR2 docked with a potent 4-azetidinyl-1-aryl-cyclohexane (4AAC) derivative using molecular dynamics simulations (MDS) for 20 nanoseconds (ns). Homology modeling of CCR2 was performed and the 4AAC derivative was docked into this binding site. The docked model of selected conformations was then utilized to study the dynamic behavior of the 4AAC enzyme complexes inside lipid membrane. MDS of CCR2-16b of 4AAC complexes allowed us to refine the system since binding of an inhibitor to a receptor is a dynamic process and identify stable structures and better binding modes. Structure activity relationships (SAR) for 4AAC derivatives were investigated and reasons for the activities were determined. Probable binding pose for some CCR2 antagonists were determined from the perspectives of binding site. Initial modeling showed that Tyr49, Trp98, Ser101, Glu291, and additional residues are crucial for 4AAC binding, but MDS analysis showed that Ser101 may not be vital. 4AAC moved away from Ser101 and the hydrogen bonding between 4AAC and Ser101 vanished. The results of this study provide useful information regarding the structure-based drug design of CCR2 antagonists and additionally suggest key residues for further study by mutagenesis.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2006.05a
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• pp.922-929
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• 2006

In this study, flow characteristics of the FPN (Fountain Pen Nano-Lithography) using active membrane pumping are investigated. This FPN has integrated chamber, micro channel, and high capacity reservoir for continuous ink feed. The most important aspect in this probe provided control of fluid injection using active membrane pumping in chamber. The flow rates in channel by capillary force are theoretically analyzed, including the control of mass flow rates by deflection of membrane. The above results are compared with numerical simulations that calculated by commercial code, FLUENT. The velocity of fluid in micro channel shows linear behaviors. And the mass flows are proportional to the second order function of pumping pressure that is imposed to membrane.

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3195-3200
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• 2010

We have performed molecular dynamics simulations of atomistic models of $C_{60}$ molecules and DMPC bilayer membranes to study the static and dynamic effects of carbon nanoparticles on biological membranes. All four $C_{60}$-membrane systems were investigated representing dilute and concentrated solutions of $C_{60}$ residing either inside or outside the membrane. The concentrated $C_{60}$ molecules in water phase start forming an aggregated cluster. Due to its heavy mass, the cluster tends to adhere on the surface of the bilayer membrane, hindering both translational and rotational diffusion of individual $C_{60}$. On the other hand, once $C_{60}$ molecules accumulate inside the membrane, they are well dispersed in the central region of the bilayer membrane. Because of the homogeneous dispersion of $C_{60}$ inside the membrane, each leaflet is pushed away from the center, making the bilayer membrane thicker. This thickening of the membrane provides more room for both translational and rotational motions of $C_{60}$ inside the membrane compared to that in the water region. As a result, the dynamics of $C_{60}$ inside the membrane becomes faster with increasing its concentration.

• Journal of the Korean Society of Visualization
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• v.21 no.3
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• pp.49-56
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• 2023

The Polymer electrolyte membrane fuel cell (PEMFC) operates at ambient temperature as a low-temperature fuel cell. During its operation, voltage losses arise due to factors such as operating conditions and material properties, effecting its performance. Computational simulations of fuel cells can be categorized into 1D simulation and CFD, chosen based on their specific application purposes. In this study, we carried out an analysis validation using 1D geometry and compared its performance with the results from 2D geometry analysis. CFD allows for the representation of pressure, velocity distribution, and fuel mass fraction according to the geometry, enabling the analysis of current density. However, the 1D simulation, simplifying governing equations to reduce time cost, failed to accurately account for fuel distribution and changes in fuel concentration due to fuel cell operations. As a result, it showed unrealistic results in the cell voltage region dominated by concentration loss compared to CFD.

• Journal of Hydrogen and New Energy
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• v.15 no.3
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• pp.175-186
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• 2004

In this paper, we developed the dynamic model of a fuel cell system suitable for controller design and system operation. The transient phenomena captured in the model include the flow characteristics and inertia dynamics of the compressor, the intake manifold filling dynamics, oxygen partial pressures and membrane humidity on the fuel cell voltage. In the simulations, we paid attention to the transient behavior of stack voltage and compressor pressure, stoichiometric ratio. Simulation results are presented to demonstrate the model capability. For load current following, stack voltage dynamic characteristics are plotted to understand the Electro-chemistry involved with the fuel cell system. Compressor pressure and stoichiometric ratio are strongly coupled, and independent parameters may interfere with each other, dynamic response, undershoot and overshoot.

• Carbon letters
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• v.16 no.3
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• pp.183-191
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• 2015

Gas transport through graphene-derived membranes has gained much interest recently due to its promising potential in filtration and separation applications. In this work, we explore Kr-85 gas radionuclide sequestration from natural air in nanoporous graphene oxide membranes in which different sizes and geometries of pores were modeled on the graphene oxide sheet. This was done using atomistic simulations considering mean-squared displacement, diffusion coefficient, number of crossed species of gases through nanoporous graphene oxide, and flow through interlayer galleries. The results showed that the gas features have the densest adsorbed zone in nanoporous graphene oxide, compared with a graphene membrane, and that graphene oxide was more favorable than graphene for Kr separation. The aim of this paper is to show that for the well-defined pore size called P-7, it is possible to separate Kr-85 from a gas mixture containing Kr-85, O₂ and N₂. The results would benefit the oil industry among others.

• Journal of the Korean Institute of Telematics and Electronics A
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• v.30A no.2
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• pp.22-28
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• 1993

In this paper, the ultrasonic transducer with a spherical liquid lens is designed and an efficient method to calculate the acoustic field radiated from the transducer is presented. A prototype ultrasonic transducer with a spherical liquid lens is constructed and tested. The experimental results are compared with those of the computer simulations and good agreements are achieved. The dynamic control of the geometric focus is obtained by adjusting the radius of curvature of the lens membrane with the volumetric control of the liquid in the lens.

• Journal of Hydrogen and New Energy
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• v.35 no.2
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• pp.121-128
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• 2024

In this study, a dynamic simulation model of a heavy-duty truck, equipped with a fuel cell power-train, has been developed and the dynamic behavior of the fuel cell stack has bee investigated using. Output change simulations were performed according to several drive cycle load change of a fuel cell truck. Mathworks' Simulink and Simscape program were used to develop the model. The model is comprised of fuel cell power train, power converter system and truck vehicle part. The vehicle runs at targeted speed of the truck, which is set as the load of the system. The dynamic behavior of the fuel cell stack according to the weight difference were analyzed, and based on this, the dynamic characteristics of the fuel cell output power and battery state with simple load was analyzed.