• Bulletin of the Korean Chemical Society
• /
• v.34 no.12
• /
• pp.3703-3708
• /
• 2013

The scaling relationship of the longest relaxation time of a single chain of semiflexible biological polyelectrolyte has been investigated by performing well-established coarse-grained Brownian dynamics simulations. Two kinds of longest relaxation times were estimated from time-sequences of chain trajectories, and their behaviors were interpreted by applying the scaling law for different molecular weights of polyelectrolyte and Debye lengths. The scaling exponents for longest stress relaxation and rotational relaxation are found in the ranges of 1.67-1.79 and 1.65-1.81, respectively, depending on the physicochemical interaction of electrostatic Debye screening. The scaling exponent increases with decreasing screening effect, which is a special feature of polyelectrolytes differing from neutral polymers. It revealed that the weak screening allows a polyelectrolyte chain to follow the behavior in good solvent due to the strong electrostatic repulsion between beads.

• Analytical Science and Technology
• /
• v.8 no.4
• /
• pp.481-486
• /
• 1995

Quenching experiments by photoinduced electron transfer between a charged donor and a neutral acceptor were carried out in acetonitrile, dichloromethane and mixed solvents of acetonitrile and dichloromethane. Tris(2, 2'-bipyridine) ruthenium(II) ($[Ru(bpy)_3]^{2+}$) which has 2+ charge and dicyanobis (2, 2'-bipyridine) ruthenium(II) ($Ru(bpy)_2(CN)_2$) which has no charge were used as electron donors, and a series of tris(${\beta}$-diketonato) ruthenium (III) was used as acceptor. In dichloromethane, $[Ru(bpy)_3]^{2+}$ and its counter ions ($ClO{_4}^-$) form ion pair. In the estimate of ${\Delta}G$ of electron transfer, the electrostatic potential between counter ions and product ion pair produced by electron transfer must be taken into account. A similar effect of counter ions was found in mixed solvents of 10, 30, 50, 70 and 90% acetonitrile ratio in volume. The effect of counter ion on ${\Delta}G$ became smaller with the increase in acetonitrile ratio. The result in mixed solvents suggests that $[Ru(bpy)_3]^{2+}$ and its counter ions form ion pair even in 90% acetonitrile solution.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.10
• /
• pp.2895-2899
• /
• 2013

Direction of intercalation to DNA of the planar dipyrido[3,2-a:2',3'-c]phenazine ligands (dppz) of a bis-Ru(II) complex namely, $[Ru(1,10-phenanthroline)_2dipyrido[3,2-a:2^{\prime},3^{\prime}-c]phenazine]^{2+}$ linkered by a 1,3-bis(4-pyridyl)propane, was investigated by probing the behavior of 4',6-diamidino-2-phenylindole (DAPI) that bound deep in the minor groove. Bis-intercalation of DPPZ resulted in a little blue shift and hyperchromism in DAPI absorption band, and a large decrease in DAPI fluorescence intensity which accompined by an increase in the dppz emission intensity. Diminishing the intenisty of the positive induced circular dichroism (CD) and linear dichroism (LD) were also observed. These spectral changes indicated that insertion of dppz ligand caused the change of the binding mode of DAPI, which probably moved to the exterior of DNA from the minor groove and interacted with the phospghate groups of DNA by electrostatic interaction. At the surface of DNA, DAPI binds at the phosphate groups of DNA by electrostatic attraction. Consequently, this observation indicated that the dppz ligand intercalated from the minor groove.

• The Bulletin of The Korean Astronomical Society
• /
• v.37 no.2
• /
• pp.118.2-118.2
• /
• 2012

In particle-in-cell (PIC) simulation studies related to ion-ion two-stream instability, a reduced ion-to-electron mass ratio is often employed to save computation time. But it was not clearly verified how electrons dynamics are coupled with the slower evolution of ion-ion interactions under the external electric field. We have studied the ion beam driven instability using a 1D electrostatic PIC code by comparing different rescaling of parameter with real ion mass from the reference simulation with reduced ion mass. As the external electric field is stronger, the excited unstable mode range was more sensitively affected by the system size with the real mass ratio than the reduced ion mass. The results show that the reduced mass ratio should be used cautiously in PIC code as the electron dynamics can modify the ion instabilities. Additionally we found the formation of electron flat-top distribution in the final saturation stage. Simulation results show that in the early phase electrostatic solitary waves are quasi-periodically formed, but later they are fully dissipated resulting in heated, flat-top distributions. New electron beam components are occasionally formed. These are a consequence of the interaction with solitary wave structures. We parametrically investigate the development of electron phase space distributions for various drift speeds of ion beams and temperature ratios between ions and electrons

• Journal of Soil and Groundwater Environment
• /
• v.28 no.6
• /
• pp.16-23
• /
• 2023

Heavy metal (Zinc, Cadmium, Lead) adsorption onto surface modified activated carbon was performed in order to better understand the effect of sodium ion addition to activated carbon. Surface modification methods in this research included water washing, nitric acid washing, and sodium addition after nitric acid washing. These surface modifications generated oxygen functional groups with sodium ions on the surface of the activated carbon.. This caused the change of the specific surface area as well as in the ratio of the carboxyl groups. Heavy metal adsorption onto sodium-containing activated carbon was the most among the three modifications. After the adsorption of heavy metals, the carboxyl group ratio decreased and sodium ions on the surface of the activated carbon were almost non-existent after the adsorption of heavy metals onto sodium-containing activated carbon. The results from this research indicated that ion exchange with sodium ions in carboxyl groups effectively improved heavy metal adsorption rather than electrostatic adsorption and hydrogen ion exchange.

• Nuclear Engineering and Technology
• /
• v.56 no.1
• /
• pp.292-300
• /
• 2024

Kinetic simulations have been performed on an Inertial Electrostatic Confinement Fusion (IECF) device. These simulations were performed using the particle-in-cell (PIC) method to analyze the behavior of ions in an IEC device and the effects of some parameters on the Confinement Time (CT). CT is an essential factor that significantly contributes to the IEC's performance as a nuclear fusion device. Using the PIC method, the geometry of a two-grided device with variable grid radius, the number of cathode grid rings, variable pressure and different dielectric thickness for the feed stalk was simulated. In this research, with the development of previous works, the interaction of particles was simulated and compared with previous results. The simulation results are in good agreement with the previous results. In these simulations, it was found that with the increase of the dielectric thickness of the feed stalk, the electric field was weakened and as a result, the confinement time was reduced. On the other hand, with the increase of the cathode radius, the confinement time increased. Using the results, an IEC device can be designed with higher efficiency and more optimal CT for ions.

• BMB Reports
• /
• v.29 no.2
• /
• pp.169-174
• /
• 1996

Yeast cytochrome c (cyt c) was modified at cysteine-102 with a thiol-specific spin label and its interaction with liposomes containing acidic phospholipids was studied by electron paramagnetic resonance (EPR) spectroscopy. Association of cyt c with liposomes resulted in a significant reduction in the mobility of the spin label and a fraction of cyt c even seemed to be immobilized. Based on a large spectral change upon binding and the proximity of the spin-label to lysine-86 and -87, we propose these two residues to be the potential binding site at neutral pH. The interaction is electrostatic in nature because the spectral changes were reversed by addition of anions. Dissociation of the bound cyt c by anions, however, became less effective as the lipid/protein ratio increased. This suggests a repulsive lateral interaction among the bound cyt c. Unlabeled cyt c molecules added to preformed cyt c-liposome complex displaced the bound (spin labeled) cyt c and the process was competitive and reversible.

• Proceedings of the IEEK Conference
• /
• 2001.10a
• /
• pp.730-733
• /
• 2001

Separation of PET and PVC is a key technology to achieve effective plastics recycling but no efficient and economically feasible method has been developed yet. The application of flotation was investigated by many researchers but the causes of the selectivity were not clarified. This paper described the adsorption mechanism of wetting agents onto plastics, using the agents which have various polarity and hydrocarbon chain length. It was found that (1) hydrophobic interaction played a predominant role for the adsorption, (2) anionic wetting agents could be adsorbed onto negatively charged plastics with the polar radicals oriented outer part of the plastics, then often depressed plastics more effectively than cationic agents, and (3) PET and PVC could be separated with dodecyamine hydrochloride and sodium dodecyl- sulfonate in the concentration ranges of 1.0$\times$10$^{[-10]}$ $^{6}$ -5.0$\times$10$^{[-10]}$ $^{5}$ and 2.0$\times$10$^{[-10]}$ $^{6}$ -1.0$\times$10$^{[-10]}$ $^{5}$ mo1/1, respectively.

• Bulletin of the Korean Chemical Society
• /
• v.5 no.3
• /
• pp.121-126
• /
• 1984

The charge transfer complex formations between indole derivatives and methylviologen were investigated spectroscopically. In aqueous solutions near room temperature, the order of complex stability was tryptamine < tryptophan < indole < indole acetate, which is the reverse order of the magnitude of molar absorptivities. This was interpreted as involvement of contact charge transfer. The decrease of enthalpy of complex formation (-${\Delta}$H) was highest in tryptamine, and lowest in indole acetate. ${\Delta}$H and entropy of complex formation (${Delta}$S) varied nearly in a linear fashion with isokinetic temperature $242^{\circ}$K. These results were attributed to the hydration-dehydration properties of the side chains in indole derivatives. Except indole acetate, the complex formations were greatly enhanced by the addition of sodium dodecyl sulfate(SDS). However, the direct relationship between the enhanced complex formation and SDS micelle formation was not found. The enhanced charge transfer interaction inSDS solutions was attributed to the increased ${\Delta}$S by interaction between methylviologen and SDS in premicellar level. The order of complex stability in SDS solutions was indole acetate < tryptophan < trypamine < indole, which reflects the hydrophobicity of indole derivatives as well as electrostatic interaction between indole derivatives and methylviologen associated with SDS.

• Journal of the Korean Magnetic Resonance Society
• /
• v.22 no.4
• /
• pp.139-143
• /
• 2018

Short antimicrobial peptide, A4W, have been studied by molecular dynamics (MD) simulation in an explicit dodecylphosphocholine (DPC) micelle. Peptide was aligned with DPC micelle and transferred new peptide-micelle coordinates within the same solvent box using specific micelle topology parameters. After initial energy minimization and equilibration, the conformation and orientation of the peptide were analyzed from trajectories obtained from the RMD (restrained molecular dynamics) or the subsequent free MD. Also, the information of solvation in the backbone and the side chain of the peptide, hydrogen bonding, and the properties of the dynamics were obtained. The results showed that the backbone residues of peptide are either solvated using water or in other case, they relate to hydrogen bonding. These properties could be a critical factor against the insertion mode of interaction. Most of the peptide-micelle interactions come from the hydrophobic interaction between the side chains of peptide and the structural interior of micelle system. The interaction of peptide-micelle, electrostatic potential and hydrogen bonding, between the terminal residues of peptide and the headgroups in micelle were observed. These interactions could be effect on the structure and flexibility of the peptide terminus.