• Proceedings of the Membrane Society of Korea Conference
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• 2003.07a
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• pp.57-59
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• 2003

Molecular dynamics simulations have been performed on $\beta$-cyclodextrins octyl-derivative (b-CD) encapsulated into a polymer matrix of glassy poly(ether ether ketone) (PEEK-WC) material to investigate the effects of the complexation of p-nitrophenilacetate and naringin molecules with the aim to study the recognition properties of b-CD.

• Membrane and Water Treatment
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• v.8 no.6
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• pp.553-562
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• 2017

In the present study, the water desalination across the penta-graphene has been explored by using molecular dynamics simulation. The penta-graphene, a new carbon allotrope, introduced theoretically in 2015. It was shown that this carbon nanostructure is slightly stiffer against buckling in comparison with the graphene nanoribbons. The effect of radius of curvature (ROC) of the membrane, pore size, and applied pressure, on water flow rate, and salt rejection is investigated. It is shown that salt rejection, and the shape of the oxygen density distribution inside the pore can be influenced by the ROC of membrane. Finally, it is shown that the ROC, and pore size of 2D membranes, play an important role in the salt rejection.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.139-151
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• 2013

Understanding interactions between nanoparticles and lipid bilayer membranes is of great importance due to the potential applications in bio-nanotechnology such as drug deliveries, carrying genes, and utilization of integral membrane proteins. To investigate the dynamics of nanoparticle penetration and translocation into membranes, we performed dissipative particle dynamics simulations which use simple and intuitive coarse-grained models yet effectively describe hydrodynamic interactions in cell environment. We discuss the influence of the shape of nanoparticles as well as the properties of membranes including large membrane-embedded proteins that are found to significantly affect orientation of nanoparticles within membranes and, in turn, the minimum force required to translocate nanoparticles.

• Membrane Journal
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• v.33 no.6
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• pp.447-453
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• 2023

The performance of computer systems and the development of various computer simulation programs have made it possible to analyze chemical systems composed of more complex elements, and accordingly, research using molecular dynamics simulation is being actively conducted. Research on calculating the gas permeation characteristics of polymer membranes by molecular dynamics, which was previously conducted mainly through experiments, is receiving attention for gas barrier membranes used in food packaging and pharmaceuticals. Recently, there has been a report that a gas barrier effect appears when a coating film is made using silk fibroin, and in this study, a study was conducted using molecular dynamics simulation to confirm whether an oxygen barrier effect appears when a composite film is made using silk fibroin. We built a single model, calculated the gas permeation characteristics, and compared it with the experimental value to confirm that the model reflects the actual experimental results. Actual composite membrane models were then built and the gas movement path within the polymer was analyzed. As a result, oxygen molecules were found that they could not pass through and was blocked in the fibroin region. Therefore, the composite membrane with silk fibroin has excellent oxygen barrier property and is expected to be useful in food packaging, etc.

• Membrane Journal
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• v.30 no.1
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• pp.66-77
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• 2020

The current study focused on the effect of twisting hollow fibers (HFs) in a module during forward osmosis operation mode. Computational fluid dynamics simulation was employed for a straight HF module and twisted modules with five different angles to predict the mass transfer and observe the draw solution profile in terms of concentration and pressure. The simulation results showed that when the membranes were twisted, the concentration was distributed more evenly and the pressure at the module outlet increased gradually as the twisting angle increased. As pressure at the outlet increased, the fluid velocity inside the membrane decreased and the residence time of fluid increased, thereby facilitating mass exchange across the membrane. This is evidenced by a doubling of the ratio of water flux through the membrane in module flux when the HFs were twisted.

• Membrane Journal
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• v.32 no.1
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• pp.57-65
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• 2022

Recently, computer simulation research has been rapidly increasing due to the development of computer and software technology. In particular, various computational simulation results related to polymers, which were previously limited by problems of the number of atoms and model size, are being published. In this study, a study was conducted to analyze the mechanical properties, one of the important properties for using a polymer material as a membrane, using molecular dynamics (MD) simulation. To this end, polyethylene (PE) and polystyrene (PS), which are commercial polymer materials with widely reported related properties, were selected as polymer models and the tensile properties of each polymer were compared through the difference in main chain length. Through the density, radius of gyration, and scattering analysis, it was found that the model produced in this study was in good agreement with the mechanical property trends obtained in the actual experiment. It is expected to enable the prediction of mechanical properties of various polymer materials for membrane fabrication.

• Membrane Journal
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• v.30 no.6
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• pp.433-442
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• 2020

In this study, in order to build a molecular dynamics simulation model of ionomer for water electrolysis, an ionomer model that reflects the characteristics of a water electrolysis system in which excess water molecules exist was compared to an ionomer built according to the conventional simulation method of the fuel cells membrane. The final ionomer MD models have a strong phase separation and water channel that is one of the important characteristics of the perfluorinated ionomer, and are stable and water-insoluble under excessive water and high temperature conditions. In the ionomer MD models built in this study, the excess water molecules decrease an ion conductivity due to the dilution of ions, but increase a hydrogen diffusivity. Therefore, it is necessary to design the molecular structure of ionomers for water electrolysis in experimental studies as well as molecular dynamics studies according to the characteristics of the water electrolysis system reported in this study.

• Applied Chemistry for Engineering
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• v.20 no.1
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• pp.104-108
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• 2009

In this study, for the flow of carbon dioxide/hydrogen mixture through a tubular type Pd-Ag membrane, hydrogen partial pressure, velocity profile, and concentration profile were simulated as a function of inlet flow rate using computational fluid dynamics (CFD) technique. The simulation results indicated that the mole fraction of carbon dioxide increased slowly in the longitudinal direction as the flow rate increased. In addition, the effects of inlet flow rate and the length of membrane on hydrogen recovery were investigated. At lower flow rate and for longer membrane, the hydrogen recovery was larger.

• Journal of Microbiology and Biotechnology
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• v.30 no.12
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• pp.1827-1834
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• 2020

Candida albicans is a major fungal pathogen in humans. In our previous study, we reported that an ethanol extract from Aucklandia lappa weakens C. albicans cell wall by inhibiting synthesis or assembly of both (1,3)-β-D-glucan polymers and chitin. In the current study, we found that the extract is involved in permeabilization of C. albicans cell membranes. While uptake of ethidium bromide (EtBr) was 3.0% in control cells, it increased to 7.4% for 30 min in the presence of the A. lappa ethanol extract at its minimal inhibitory concentration (MIC), 0.78 mg/ml, compared to uptake by heat-killed cells. Besides, leakage of DNA and proteins was observed in A. lappa-treated C. albicans cells. The increased uptake of EtBr and leakage of cellular materials suggest that A. lappa ethanol extract induced functional changes in C. albicans cell membranes. Incorporation of diphenylhexatriene (DPH) into membranes in the A. lappa-treated C. albicans cells at its MIC decreased to 84.8%, after 60 min of incubation, compared with that of the controls, indicate that there was a change in membrane dynamics. Moreover, the anticandidal effect of the A. lappa ethanol extract was enhanced at a growth temperature of 40℃ compared to that at 35℃. The above data suggest that the antifungal activity of the A. lappa ethanol extract against C. albicans is associated with synergistic action of membrane permeabilization due to changes in membrane dynamics and cell wall damage caused by reduced formation of (1,3)-β-D-glucan and chitin.

• Journal of Microbiology and Biotechnology
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• v.19 no.9
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• pp.1028-1033
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• 2009

In this study, the dynamics of living cells (LC) and dead cells (DC) in a laboratory-scale biofilm membrane bioreactor for waste gas treatment was examined. Toluene was used as a model pollutant. The bacterial cells were enumerated as fluoromicroscopic counts during a 140 operating day period using BacLight nucleic acid staining in combination with epifluorescence and confocal laser scanning microscopy (CSLM). Overall, five different phases could be distinguished during the biofilm development: (A) cell attachment, (B) pollutant limitation, (C) biofilm establishment and colonization, (D) colonized biofilm, and (E) biofilm erosion. The bioreactor was operated under different conditions by applying different pollutant concentrations. An optimum toluene removal of 89% was observed at a loading rate of 14.4 kg $m^{-3}d^{-1}$. A direct correlation between the biodegradation rate of the reactor and the dynamics of biofilm development could be demonstrated. This study shows the first description of biofilm development during gaseous toluene degradation in MBR.