• Bulletin of the Korean Chemical Society
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• v.24 no.12
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• pp.1742-1750
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• 2003

In order to characterize the hydrophobic parameters of N-acetyl amino acid amides in 1-octanol/water, a theoretical calculation was carried out using a solvation free energy density model. The hydrophobicity parameters of the molecules are obtained with the consideration of the solvation free energy over the solvent volume surrounding the solute, using a grid model. Our method can account for the solvent accessible surface area of the molecules according to conformational variations. Through a comparison of the hydrophobicity of our calculation and that of other experimental/theoretical works, the solvation free energy density model is proven to be a useful tool for the evaluation of the hydrophobicity of amino acids and peptides. In order to evaluate the solvation free energy density model as a method of calculating the activity of drugs using the hydrophobicity of its building blocks, the contracture of Bradykinin potentiating pentapeptide was also predicted from the hydrophobicity of each residue. The solvation free energy density model can be used to employ descriptors for the prediction of peptide activities in drug discovery, as well as to calculate the hydrophobicity of amino acids.

• Bulletin of the Korean Chemical Society
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• v.24 no.1
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• pp.55-59
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• 2003

This work is focused on analyzing ion-pair interactions and showing the effect of solvent induced inter-atomic attractions in various dielectric environments. To estimate the stability of ion-pairs, SCI-PCM ab initio MO calculations were carried out. We show that the solvent-induced attraction or ‘cavitation' energy of the ion-pair interactions in solution that arises mainly from the stabilization of the water molecules by the generation of an electrostatic field. In fact, even the strong electrostatic interaction characteristic of ion-pair interactions in the gas phase cannot overcome the destabilization or reorganization of the water molecules around solute cavities that arise from cancellation of the electrostatic field. The solvent environment, possibly supplemented by some specific solvent molecules, may help place the solute molecule in a cavity whose surroundings are characterized by an infinite polarizable dielectric medium. This behavior suggests that hydrophobic residues at a protein surface could easily contact the side chains of other nearby residues through the solvent environment, instead of by direct intra-molecular interactions.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.10
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• pp.1068-1078
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• 2004

In this paper we investigated the characteristics of surface degradation in silicone rubber due to corona exposure and recovery mechanism. It was shown that surface free energy was 22.42 mJ/$m^2$ on initial sample but surface free energy was approximately increased to 71.14 mJ/$m^2$ after 45 minutes. However, surface free energy on silicone rubber after corona discharge treatment was completely recovered within a short time due to diffusion of low molecular weight(LMW) silicone fluid. It was shown that corona discharge insured the increase of diffusible LMW chains, which could lead to recover the surface hydrophobicity. 200～370 g/mol distribution of LMW silicone fluid which was extracted by solvent-extraction with gel permeation chromatography (GPC) was contributed to recovery. The surface degradation characteristics on silicone rubbers and the recovery mechanism based on our results were discussed.

• Journal of Korea Technical Association of The Pulp and Paper Industry
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• v.37 no.2 s.110
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• pp.21-29
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• 2005

Increase in the utilization rate of recycled paper has significantly increased the problem associated with stickies. Despite the effort to eliminate contaminants from recycled furnishes, stickies are still the most serious obstacle in using recycled paper. The amount of micro stickies that are too small to be eliminated by screening, tends to increase significantly as the closure level of white water system is increased and the quality of raw material deteriorates. To establish a process efficient in removing micro stickies is strongly required. In this study, the surface characteristic of micro stickies was investigated with contact angle measurement. Surface energies of MCC, PSA film and model micro stickies were 53.37 mN/m, 29.75mN/m, and 29.63mN/m, respectively. This indicates that the surface characteristic of MMS is very similar to PSA. Thus, solvent coating of PSA and evaporation of the solvent provided excellent model micro stickies for flotation experiment.

• Electronic Materials Letters
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• v.14 no.6
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• pp.712-717
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• 2018

In this letter, we have introduced copper chloride ($CuCl_2$) as an additive in the $CH_3NH_3PbI_3$ precursor solution to improve the surface morphology and crystallinity of $CH_3NH_3PbI_3$ films in a single solvent system. Our optimized perovskite solar cells (PSCs) with 2.5 mol% $CuCl_2$ additive showed best power conversion efficiency (PCE) of 15.22%. The PCE of the PSCs fabricated by $CuCl_2$ (2.5 mol%) additive engineering was 56% higher than the PSC fabricated with pristine $CH_3NH_3PbI_3$.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.12 no.2
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• pp.999-1004
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• 2011

In this study, nanodiamod's surface have formed carboxyl, hydroxyl, amine radical for the purpose of use of nanodiamond synthesized by detonation, and then it has widely stable dispersion and slowly sedimentation in solvent. Thus nanodiamonds obtained by chemical treatment were used to analyze the structure, surface statement, particle size and sedimentation specification in solvent for method X-ray diffration(XRD), scanning electron microscope energy diffraction spectroscopy(SEM-EDS), Fourier transform infrared spectroscopy (FTIR), automic force microscope(AFM).

• Bulletin of the Korean Chemical Society
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• v.18 no.11
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• pp.1186-1191
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• 1997

Solvolyses of methanesulfonyl chloride (CH3SO2Cl) in water and methanol have been studied theoretically using ab initio self-consistent reaction field (SCRF) molecular orbital method. All stationary structures including transition state on the potential energy surface in solution have been found and compared with the gas phase structures. The overall reaction occurs via a concerted SN2 mechanism with a non-cyclic trigonal bipyramidal transition state, and the activation barrier is lowered significantly in solution. The transition state for the hydrolysis reaction is looser than that for the methanolysis reaction, and this is in accord with the experimental findings that an SN2 type mechanism, which is shifted toward an SN1 process or an SAN process in the hydrolysis and alcoholysis reaction, respectively, takes place. The catalytic role of additional solvent molecules appears to be a purely general-base catalysis based on the linear transition structures. Experimental barrier can be estimated by taking into account the desolvation energy of nucleophile in the reaction of methanesulfonyl chloride with bulk solvent cluster as a nucleophile.

• Journal of the Korean Society of Manufacturing Technology Engineers
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• v.24 no.1
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• pp.38-42
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• 2015

Polydimethylsiloxane (PDMS) is a widely used material for replicating micro-structures because of its transparency, deformability, and easy fabrication. At the nanoscale, however, it is hard to fill a nanohole template with uncured PDMS. This paper introduces several simple methods by changing the surface energy of a nanohole template and PDMS elastomer for replicating 100nm-scale structures. In the case of template, pristine anodic aluminum oxide (AAO), hydrophobically treated AAO, and hydrophillically treated AAO are used. For the surface energy change of the PDMS elastomer, a hydrophilic additive and dilution solvent are added in the PDMS prepolymer. During the molding process, a simple casting method is used for all combinations of the treated template and modified PDMS. The nanostructured PDMS surface was investigated with a scanning electron microscope after the molding process for verification.

• Applied Chemistry for Engineering
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• v.23 no.6
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• pp.529-533
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• 2012

In this study, we compare various physicochemical properties of solvent extracted coals obtained at both mild and high temperature conditions. In order to characterize the extraction behavior, experiments were performed using a sub-bituminous coal (Kideco) and a polar solvent (N-methyl-2-pyrrolidinone, NMP), where the extraction temperature and the effect of solvent recycling were evaluated. As the extraction temperature increased up to $350^{\circ}C$, an extraction yield and a calorific value of the extracted coal increased, while an ash content of the extracted coal decreased. FT-IR results revealed that the surface of the coal extracted at $350^{\circ}C$ was found to contain more amide, aromatic ester, and aliphatic ether groups than that at the lower temperatures. The result of MALDI-TOF/MS analysis confirmed that the smaller molecules with 300~500 m/z were extracted at a mild condition, while the bigger molecules in the range of 500~1500 m/z were extracted at the high temperature.

• Journal of Adhesion and Interface
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• v.23 no.4
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• pp.122-129
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• 2022

In this study, the hydrophilicity of the metal fiber is improved by introducing an oxygen-containing functional group to the fiber surface after treatment of the metal fiber using the oxygen plasma treatment time as an experimental variable. For the surface modification of metal fibers, changes in surface properties before and after plasma treatment were observed using SEM and x-ray photoelectron spectroscopy (XPS). In order to observe the effect of the plasma treatment time on the surface of the metal fiber, the change in contact angle of the metal fiber with respect to a polar solvent and a non-polar solvent was measured. After calculating the change in surface free energy using the measured contact angle, the contact angle and the surface free energy for metal fibers before and after oxygen plasma treatment were compared, and the correlation with the adhesion work was also considered. The microdroplet specimens were prepared to investigate the effect of surface changes of these metal fibers on the improvement of shear strength at the interface when combined with other materials and the interfacial shear strength was measured, and the correlation with the adhesion work was also identified. Therefore, the oxygen plasma treatment of the metal fiber results in an increase in the physical surface area on the fiber surface and a change in contact angle and surface energy according to the introduction of the oxygen-containing functional group on the surface. This surface hydrophilization resulted in improving the interfacial shear strength with the polymer resin.