• Bulletin of the Korean Chemical Society
• /
• v.35 no.3
• /
• pp.783-792
• /
• 2014

The binding interaction between a hemolytic peptide ${\delta}$-lysin and a zwitterionic lipid bilayer POPC was investigated through a series of molecular dynamics (MD) simulations. ${\delta}$-Lysin is a 26-residue, amphipathic, ${\alpha}$-helical peptide toxin secreted by Staphylococcus aureus. Unlike typical antimicrobial peptides, ${\delta}$-lysin has no net charge and it is often found in aggregated forms in solution even at low concentration. Our study showed that only the monomer, not dimer, inserts into the bilayer interior. The monomer is preferentially attracted toward the membrane with its hydrophilic side facing the bilayer surface. However, peptide insertion requires the opposite orientation where the hydrophobic side of peptide points toward the membrane interior. Such orientation allows the charged residues, Lys and Asp, to have stable salt bridges with the lipid head-group while the hydrophobic residues are buried deeper in the hydrophobic lipid interior. Our simulations suggest that breaking these salt bridges is the key step for the monomer to be fully inserted into the center of lipid bilayer and, possibly, to translocate across the membrane.

• Transactions of the Korean hydrogen and new energy society
• /
• v.19 no.4
• /
• pp.313-321
• /
• 2008

Dynamics of the proton exchange membrane fuel cell is specially important when the system is frequently working on transient conditions. Even though the dynamics of proton exchange membrane fuel cell for residential power generation is less critical than that of PEMFC for transportation application, the system dynamics of PEMFC for RPG can be very important for daily start-up and stop. In particular, thermal management of the PEMFC for RPG is very important because the heat generation from electrochemical reaction is delivered to the home for hot water usages. Additionally, the thermal management is also very important for heat balance of the system and temperature control of the fuel cell. The objective of this study is to develop a dynamic system model for the study of PEMFC performance over various BOP options. Basic simulation results will be presented.

• Membrane Journal
• /
• v.29 no.5
• /
• pp.284-291
• /
• 2019

In this study, for the improvement of flow pattern with the CDI module that had the larger electrodes, it was designed with the rectangular type which is gradually wider from the inlet. Based on this, both the flow pattern of feed solution and dead zone were observed and the internal pressure, streaming line and velocity vector distribution were analyzed through the computational flow dynamics and compared with the experimental results. For all flow rates of 10, 20, 30 mL/min, there were no dead zones and the flow patterns were maintained constant. Therefore, it may be possible that the larger electrodes are applied to the CDI process.

• Advances in nano research
• /
• v.12 no.3
• /
• pp.253-261
• /
• 2022

Numerical modelling of an integrated Carbon NanoTube (CNT) membrane is only achievable if probable deformations and realistic alterations from a perfect CNT membrane are taken into account. Considering the possible forms of CNTs, bending is one of the most probable deformations in these high aspect ratio nanostructures. Hence, investigation of effect associated with bent CNTs are of great interest. In the present study, molecular dynamics simulation is utilized to investigate fluid flow dynamics in deformed CNT membranes, specifically when the tube cross section is not affected. Bending in armchair (5,5) CNT was simulated using Tersoff potential, prior to flow rate investigation. Also, to study effect of inclined entry of the CNT to the membrane wall, argon flow through generated inclined CNT membranes is examined. The results show significant variation in both cases, which can be interpreted as counter-intuitive, since the cross section of the CNT was not deformed in either case. The distribution of fluid-fluid and fluid-wall interaction potential is investigated to explain the anomalous behavior of the flow rate versus bending angle.

• Proceedings of the Korean Society of Precision Engineering Conference
• /
• 2006.05a
• /
• pp.553-554
• /
• 2006

This paper presents the effects of different operating parameters on the performance of a proton exchange membrane (PEM) fuel cell by a three-dimensional computational fluid dynamics (CFD) model. The effects of different operating parameters on the performance of PEM fuel cell studied using pure hydrogen on the anode side and air on the cathode side. The various parameters are temperatures, pressures, humidification of the gas steams and various combinations of these parameters. In addition, geometrical and material parameters such as the gas diffusion layer (GDL) thickness and porosity as well as the ratio between the channel width and the land area were investigated.

• Korean Membrane Journal
• /
• v.6 no.1
• /
• pp.30-36
• /
• 2004

The gas permeation performance of commercially available polyetherimide (Ultem$\^$/) is simulated by means of molecular dynamics methods. By the observation of trajectory, long distance hopping of gas molecules is needed to transverse from top to bottom of membrane. Two possibilities mechanism of diffusion phenomena through glassy polymers can be issued. Diffusion coefficients were calculated by Einstein relation equation. In solubility simulation, the value of the constants C'$\_$H/ and b for O$_2$ at 300 K were calculated. The diffusion and solubility coefficient of He for PEI were simulated in this simulation work. the permeability coefficient is 9.88 Barrer. This value is closed to experimental value of 9.4 Barrer.

• Proceedings of the Korean Society of Precision Engineering Conference
• /
• 2005.06a
• /
• pp.207-210
• /
• 2005

In this paper, a two-dimensional cross-channel model was applied to investigate influence of the gas diffusion layer(GDL) property and flow field geometry in the anode side for proton exchange membrane fuel cell(PEMFC). The GDL is made of a porous material such as carbon cloth, carbon paper, or metal wire mesh. To the simplicity, the GDL is represented as a block of material containing numerous pathways through which gaseous reactants and liquid water can pass. The purpose of present work was to study the effect of the GDL thickness and the porosity, and flow field geometry by computational fluid dynamics(CFD)

• 한국전산유체공학회:학술대회논문집
• /
• 2010.05a
• /
• pp.575-580
• /
• 2010

In this work, the electrophoretic motion of dsDNA molecule represented by a polymer through an artificial nano-pore in a membrane is simulated using the numerical method combining the lattice Boltzmann and Langevin molecular dynamic method. The polymer motion is represented by Langevin molecular dynamics technique while the fluid flow is taken into account by fluctuating lattice-Boltzmann method. The hydrodynamic interactions between the polymer and solvent in a confined space with a membrane having a hole are considered explicitly through the frictional and the random forces. The electric field intensity over the space is obtained from a finite difference method. Initially, the polymer is placed at one side of the space, and an electric field is applied to drive the polymer to the other side of the space through the nano-pore. In future, we plan to study the effect of the polymer size and the electric field on the electrophoretic velocity.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
• /
• 2014.10a
• /
• pp.858-861
• /
• 2014

This paper presents a simplified finite element tire model for vehicle dynamics analysis. The classical finite element tire model was too big to simulate dynamic properties of the tire. In the simplified model, number of nodes of the tire model was dramatically reduced, and thus its simulation time was several times less than the classical model. Bead, carcass, belt which have an important role to the dynamic characteristics of tire were replaced by simple axis symmetric membrane elements. Also the rebar element was deleted. The tire model has been verified by comparing vertical stiffness data of the simulation model to the test data.

• Korean Chemical Engineering Research
• /
• v.60 no.2
• /
• pp.277-281
• /
• 2022

The wetting dynamics of water droplets dispensed on the surface of dry and wet hydrophilic membranes were investigated experimentally from a microscale point of view. By using a high-speed, white-beam x-ray microimaging (WXMI) synchrotron, consecutive images displaying the dynamic motions of the droplets were acquired. Through analyzing the characteristics observed, it was found that the dry hydrophilic membrane showed local hydrophobicity at a certain point during the absorption process with apparent contact angles greater than 90. While on the other hand, the apparent contact angles of a water droplet absorbing into the wet membrane remained less than 90 and showed total hydrophilicity. The observations and interpretation of characteristics that affect the contact, wetting, recoiling, and dynamic behaviors of droplets are significant for controlling liquid droplet impingement in a desired manner.