• Korean journal of applied entomology
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• v.24 no.4 s.65
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• pp.231-238
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• 1986

Molecular orbital theoretical study on the stability of conformations and chemical reactivity of 0,0-diethylphenylphosphate derivatives were carried out by EHT and CNDO/2 molecular orbital calculation method. The results shown that the dipole moment(${\mu}$) and total energies of the ${\theta}=90^{\circ}$ conformer were ${\mu}=3.185D\;&\;E_t=-162.6479(au)$ and also that of the ${\theta}=0^{\circ}$ conformer were ${\mu}=5.596D\;&\;E_t=-162.4013(au)$, respectively. Therefore, the values of ${\mu}\;&\;E_t$ of the ${\theta}=90^{\circ}$ conformer were much smaller than that of the ${\theta}=0^{\circ}$ conformer. The form with angle of rotation ${\theta}=90^{\circ}$ of phenyl ring was shown to be most stable and this was interpreted in terms of electrostatic and steric effect. 0,0-diethylphenylphosphate derivatives are predicted to increase both charge and orbital controlled $SN_2$ reactivity of the electron withdrawing substituent reduces the HOMO & LUMO energy, while the electron withdrawing substituent due to increase in positive charge of phosphorus atom of phosphate molecule.

• Journal of the Korean Chemical Society
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• v.32 no.3
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• pp.171-178
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• 1988

The potential energy of adsorbate molecules in the main channel of $K^+$ ion exchanged zeolite L(K-L) was calculated. In K-L which adsorbs three molecules per unit cell, the interaction energies of $H_2O,\;NH_3,\;CH_3NH_2,\;(CH_3)_2NH,\;and\;(CH_3)_3N$ molecules with zeolite lattice are 61.11, 62.31, 65.68, 74.65, and 79.88kJ/mol, respectively. These values are less by 3.7∼12.6kJ/mol than $K^+$ ion affinities with adsorbing molecules. These results may be due to the facts that the electrostatic energies are reduced by the negative charge of the lattice oxygens. The distribution of adsorption sites of $NH_3$ and $CH_3NH_2$ in K-L was investigated by a technique of temperature programmed desorption. The experimental value of desorption energies of $NH_3$ and $CH_3NH_2$ on K-L are in good agreement with the theoritical values. It is concluded that the desorption of $NH_3$ and $CH_3NH_2$ on K-L is the first-order desorption with free readsorption.

• Clean Technology
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• v.27 no.2
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• pp.182-189
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• 2021

The adsorption of disperse yellow 3 (DY 3) on granular activated carbon (GAC) was investigated for isothermal adsorption and kinetic and thermodynamic parameters by experimenting with initial concentration, contact time, temperature, and pH of the dye as adsorption parameters. In the pH change experiment, the adsorption percent of DY 3 on activated carbon was highest in the acidic region, pH 3 due to electrostatic attraction between the surface of the activated carbon with positive charge and the anion (OH^-) of DY 3. The adsorption equilibrium data of DY 3 fit the Langmuir isothermal adsorption equation best, and it was found that activated carbon can effectively remove DY 3 from the calculated separation factor (R_L). The heat of adsorption-related constant (B) from the Temkin equation did not exceed 20 J mol^-1, indicating that it is a physical adsorption process. The pseudo second order kinetic model fits well within 10.72% of the error percent in the kinetic experiments. The plots for Weber and Morris intraparticle diffusion model were divided into two straight lines. The intraparticle diffusion rate was slow because the slope of the stage 2 (intraparticle diffusion) was smaller than that of stage 1 (boundary layer diffusion). Therefore, it was confirmed that the intraparticle diffusion was rate controlling step. The free energy change of the DY 3 adsorption by activated carbon showed negative values at 298 ~ 318 K. As the temperature increased, the spontaneity increased. The enthalpy change of the adsorption reaction of DY 3 by activated carbon was 0.65 kJ mol^-1, which was an endothermic reaction, and the entropy change was 2.14 J mol^-1 K^-1.

• Korean Chemical Engineering Research
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• v.60 no.3
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• pp.327-333
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• 2022

In this study, silicon/carbon nanotube/carbon (Si/CNT/C) composites for anode were prepared to improve the volume expansion of silicon used as a high-capacity anode material. Si/CNT were prepared by electrostatic attraction of the positively charged Si and negatively charged CNT and then hydrothermal synthesis was performed to obtain the spherical Si/CNT/C composites. Poly(vinylidene fluoride) (PVDF), polyacrylic acid (PAA), and styrene butadiene rubber (SBR) were used as binders for electrode preparation, and coin cell was assembled using 1.0 M LiPF₆ (EC:DMC:EMC = 1:1:1 vol%) electrolyte and fluoroethylene carbonate (FEC) additive. The physical properties of Si/CNT/C anode materials were analyzed using SEM, EDS, XRD and TGA, and the electrochemical performances of lithium-ion batteries were investigated by charge-discharge cycle, rate performance, dQ/dV and electrochemical impedance spectroscopy tests. Also, it was confirmed that both capacity and rate performance were significantly improved using the PAA/SBR binder and 10 wt% FEC-added electrolyte. It is found that Si/CNT/C have the reversible capacity of 914 mAh/g, the capacity retention ratio of 83% during 50 cycles and the rate performance of 70% in 2 C/0.1 C.

• Membrane Journal
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• v.33 no.4
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• pp.149-157
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• 2023

Covalent organic frameworks (COFs) have shown promise in various applications, including molecular separation, dye separation, gas separation, filtration, and desalination. Integrating COFs into membranes enhances permeability, selectivity, and stability, improving separation processes. Combining COFs with single-walled carbon nanotubes (SWCNT) creates nanocomposite membranes with high permeability and stability, ideal for dye separation. Incorporating COFs into polyamide (PA) membranes improves permeability and selectivity through a synthetic interfacial strategy. Three-dimensional COF fillers in mixed-matrix membranes (MMMs) enhance CO₂/CH₄ separation, making them suitable for biogas upgrading. All-nanoporous composite (ANC) membranes, which combine COFs and metal-organic framework (MOF) membranes, overcome permeance-selectivity trade-offs, significantly improving gas permeance. Computational simulations using hypothetical COFs (hypoCOFs) demonstrate superior CO₂ selectivity and working capacity relevant for CO₂ separation and H₂ purification. COFs integrated into thin-film composite (TFC) and polysulfonamide (PSA) membranes enhance rejection performance for organic contaminants, salt contaminants, and heavy metal ions, improving separation capabilities. TpPa-SO₃H/PAN covalent organic framework membranes (COFMs) exhibited superior desalination performance compared to traditional polyamide membranes by utilizing charged groups to enable efficient desalination through electrostatic repulsion, suggesting their potential for ionic and molecular separations. These findings highlight COFs' potential in membrane technology for enhanced separation processes by improving permeability, selectivity, and stability. In this review, COF applied for the separation process is discussed.

• Clean Technology
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• v.29 no.3
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• pp.217-226
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• 2023

The amount of hydrogen adsorbed in arrays of single walled carbon nanotubes (SWNTs) was studied as a function of nanotube diameter and distance between the nearest-neighbor nanotubes on square arrangements using a grand canonical Monte Carlo simulation. The influence of the geometry of a triangle array with the same diameters and distances was also studied. Hydrogen-carbon and hydrogen-hydrogen interactions were modeled with Lennard-Jones potentials for short range interactions and electrostatic interactions were added for hydrogen-hydrogen pairs to consider quantum contributions at low temperatures. At 194.5 K, Type I isotherms for large-diameter SWNTs and Type IV isotherms without hysteresis between adsorption and desorption processes for wider tube separations were observed. At 200 bars, the gravimetric hydrogen storage capacity of the SWNTs was reached or exceeded the US Department of Energy (DOE) target, but the volumetric capacity was about 70% of the DOE target. At 77 K, a two-step adsorption was observed, corresponding to a monolayer formation step followed by a condensation step. Hydrogen was adsorbed first to the inner surface of the nanotubes, then to the outer surface, intratubular space and the interstitial channels between the nanotube bundles. The simulation indicated that SWNTs of various diameters and distances in a wide range of configurations exceeded the DOE gravimetric and volumetric targets at under 1 bar.

• Journal of Adhesion and Interface
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• v.25 no.1
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• pp.157-161
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• 2024

Amphiphilic gold nanoparticles, synthesized by the simultaneous binding of hydrophilic and hydrophobic ligands on their surfaces, find diverse applications in energy, bio, optical, electronic technologies, and various other fields. Particularly, these amphiphilic gold nanoparticles possess both hydrophilic and hydrophobic characteristics, enabling them to activate interface at the interface of immiscible fluids and form organized structures. The surface properties of gold nanoparticles play a crucial role in influencing the behaviors of amphiphilic gold nanoparticles at the interface of two fluids. Therefore, this study investigated the adsorption behaviors of gold nanoparticles at the organic solvent-water interface based on the surface characteristics of amphiphilic gold nanoparticles and the type of organic solvents. It was observed that the amount of adsorbed gold nanoparticles at the interface increased with the length of hydrocarbon chains in hydrophobic ligands and increased with shorter hydrocarbon chains in the organic solvent. Furthermore, using the Langmuir isotherm model, the study confirmed the formation of a monolayer by amphiphilic gold nanoparticles and obtained significant thermodynamic parameters simultaneously.

• Interdisciplinary Bio Central
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• v.1 no.1
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• pp.3.1-3.6
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• 2009

Introduction: GTPases known as translation factor play a vital role as ribosomal subunit assembly chaperone. The bacterial Obg proteins ($Spo{\underline{0B}}$-associated ${\underline{G}}TP$-binding protein) belong to the subfamily of P-loop GTPase proteins and now it is considered as one of the new target for antibacterial drug. The majority of bacterial Obgs have been commonly found to be associated with ribosome, implying that these proteins may play a fundamental role in ribosome assembly or maturation. In addition, one of the experimental evidences suggested that Bacillus subtilis Obg (BsObg) protein binds to the L13 ribosomal protein (BsL13) which is known to be one of the early assembly proteins of the 50S ribosomal subunit in Escherichia coli. In order to investigate binding mode between the BsObg and the BsL13, protein-protein docking simulation was carried out after generating 3D structure of the BsL13 structure using homology modeling method. Materials and Methods: Homology model structure of BsL13 was generated using the EcL13 crystal structure as a template. Protein-protein docking of BsObg protein with ribosomal protein BsL13 was performed by DOT, a macro-molecular docking software, in order to predict a reasonable binding mode. The solvated energy minimization calculation of the docked conformation was carried out to refine the structure. Results and Discussion: The possible binding conformation of BsL13 along with activated Obg fold in BsObg was predicted by computational docking study. The final structure is obtained from the solvated energy minimization. From the analysis, three important H-bond interactions between the Obg fold and the L13 were detected: Obg:Tyr27-L13:Glu32, Obg:Asn76-L13:Glu139, and Obg:Ala136-L13:Glu142. The interaction between the BsObg and BsL13 structures were also analyzed by electrostatic potential calculations to examine the interface surfaces. From the results, the key residues for hydrogen bonding and hydrophobic interaction between the two proteins were predicted. Conclusion and Prospects: In this study, we have focused on the binding mode of the BsObg protein with the ribosomal BsL13 protein. The interaction between the activated Obg and target protein was investigated with protein-protein docking calculations. The binding pattern can be further used as a base for structure-based drug design to find a novel antibacterial drug.

• Journal of the Mineralogical Society of Korea
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• v.30 no.2
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• pp.45-57
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• 2017

Two single crystals of fully dehydrated $Cd^{2+}$-exchanged zeolites Y were prepared by the exchange of ${\mid}Na_{75}{\mid}[Si_{117}Al_{75}O_{384}]-FAU$ ($Na_{75}-Y$, Si/Al = 1.56) with aqueous $0.05M\;Cd(NO_3)_2$ (pH = 3.65) at 294 K, followed by vacuum dehydration at 723 K (crystal 1) and a second crystal, similarly prepared, was exposed to zeolitically dried benzene for 72 hours at 294 K and evacuated (crystal 2). Their structures were determined crystallographically using synchrotron X-rays and were refined to the final error indices using $F_o$>$4{\sigma}(F_o)$ of $R_1/wR_2=0.040/0.121$ and 0.052/0.168, respectively. In crystal $1({\mid}Cd_{36}H_3{\mid}[Si_{117}Al_{75}O_{384}]-FAU)$, $Cd^{2+}$ ions primarily occupy sites I and II, with additional $Cd^{2+}$ ions at sites I', II', and a second site II. In crystal $2({\mid}Cd_{35}(C_6H_6)_{24}H_5{\mid}[Si_{117}Al_{75}O_{384}]-FAU)$, $Cd^{2+}$ ions occupy five crystallographic sites. The 24 benzene molecules are found at two distinct positions within the supercages. The 17 benzene molecules are found on the 3-fold axes in the supercages where each interacts facially with one of site IIa $Cd^{2+}$ ions. The remaining 7 benzene molecules lie on the planes of the 12-rings where each is stabilized by multiple weak electrostatic and van der Waals interactions with framework oxygens.

• Journal of the Korean Electrochemical Society
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• v.26 no.1
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• pp.1-10
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• 2023

The cathode, which is one of the four major components of a lithium secondary battery, is an important component responsible for the energy density of the battery. The mixing process of active material, conductive material, and polymer binder is very essential in the commonly used wet manufacturing process of the cathode. However, in the case of mixing conditions of the cathode, since there is no systematic method, in most cases, differences in performance occur depending on the manufacturer. Therefore, LiMn₂O₄ (LMO) cathodes were prepared using a commonly used THINKY mixer and homogenizer to optimize the mixing method in the cathode slurry preparation step, and their characteristics were compared. Each mixing condition was performed at 2000 RPM and 7 min, and to determine only the difference in the mixing method during the manufacture of the cathode other experiment conditions (mixing time, material input order, etc.) were kept constant. Among the manufactured THINKY mixer LMO (TLMO) and homogenizer LMO (HLMO), HLMO has more uniform particle dispersion than TLMO, and thus shows higher adhesive strength. Also, the result of the electrochemical evaluation reveals that HLMO cathode showed improved performance with a more stable life cycle compared to TLMO. The initial discharge capacity retention rate of HLMO at 69 cycles was 88%, which is about 4.4 times higher than that of TLMO, and in the case of rate capability, HLMO exhibited a better capacity retention even at high C-rates of 10, 15, and 20 C and the capacity recovery at 1 C was higher than that of TLMO. It's postulated that the use of a homogenizer improves the characteristics of the slurry containing the active material, the conductive material, and the polymer binder creating an electrically conductive network formed by uniformly dispersing the conductive material suppressing its strong electrostatic properties thus avoiding aggregation. As a result, surface contact between the active material and the conductive material increases, electrons move more smoothly, changes in lattice volume during charging and discharging are more reversible and contact resistance between the active material and the conductive material is suppressed.