• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.1980-1984
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• 2011

A temperature- and coverage-dependant quasi-reversible change in two-photon photoemission (2PPE) of chemisorbed 1-phenyl-1-propyne (PP) on Cu(111) is reported. For PP on Cu(111) at 300 K probed at a photon energy of 4.13 eV, two broad peaks of comparable intensity show final state energies of 7.25 and 7.75 eV above the Fermi level. The former peak could be assigned to the first image potential state (IS, n = 1) and/or unoccupied molecular orbital (UMO), located at 3.1 eV above the Fermi level. The latter is plausibly attributed to a mix of unoccupied higher-order IS (and/or UMO) and occupied surface state (SS) of Cu(111). With decreasing the temperature, the former 2PPE peak shows a shift in position by about 0.2 eV, and the latter exhibits a dramatic increase in intensity. In the system, intermolecular interactions (and/or order-disorder transition) of PP and substrate lattice temperature may play a significant role in change in photoexcitation lifetime (or excitation cross-section), and the unoccupied molecular orbital (UMO)-metal (IS) charge transfer coupling. Our unique 2PPE results provide a deeper insight for understanding photoexcitation charge transfer with temperature in an organic molecule/metal system.

• Mass Spectrometry Letters
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• v.13 no.3
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

• 한국정보디스플레이학회:학술대회논문집
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• 2004.08a
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• pp.1151-1154
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• 2004

In this study, we presented a novel method to calculate unknown voltages on the floating electrodes introduced in a unit pixel of TFT-LCDs using three-dimensional molecular director simulation. For the simulation of the potential distribution profiles generated under the influence of the floating electrodes, we used the floating boundary condition on the surface enclosing the floating electrodes. The constraint for the floating boundary condition was derived from the charge neutrality condition about the floating electrodes disconnected from voltage sources. For the pixel with the floating electrodes patterned between the pixel and the data electrodes, we simulated the molecular director and the potential distribution in three-dimension, and then observed the location of the disclination lines around the edge of the pixel electrode. As a result, it was revealed that the floating electrodes significantly affect the electro-optical characteristics such as the location of the disclination line.

• Journal of Korea Technical Association of The Pulp and Paper Industry
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• v.30 no.4
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• pp.59-68
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• 1998

This study was to investigate the effect of chitosan molecular weight, its charge density, and its surface coating treatment on the antibacterial properties of paper. For this study, E.coil was used for antibacterial experiment. Results obtained were as follows : 1. The antibacterial properties of chitosan was significant on the surface-treated sheet. 2. Antibacterial property surface treatment was appeared to be effective when film was formed on the paper surface. 3. The antibacterial properties of chitosan-treated paper was dependent on the amount and the molecular weight of chitosan used. The lower the molecular weight of the chitosan down to 30,000 the better the antibacterial properties in this experiment. 4. Determination of the degree of chitosan-deacetylation by colloidal titration method was consistent with the more complicated and conventional FT-IR method.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.332-336
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• 2007

Temperature is an essential process variable in nanoimprint lithography(NIL) where the temperature varies between room temperature and above the glass transition temperature. To simulate NIL process, we employ both the Nose-Poincare method for temperature controlled molecular dynamics(MD) and force field for polymer material i.e. polymethyl methacrylate(PMMA), which is most widely selected as NIL resist. Nose-Poincare method, which convinces the conservation of Hamiltonian structure and time-reversal symmetry, overcomes the drawbacks inherent in the conventional methods such as Nose thermostat and Nose-Hoover thermostat. Thus, this method exhibits enhanced numerical stability even when the temperature fluctuation is large. To describe PMMA, we adopt the force field which account for bond stretch, bending, torsion, inversion, partial charge, and van der Waals energy.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3800-3804
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• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

• Bulletin of the Korean Chemical Society
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• v.27 no.8
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• pp.1171-1174
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• 2006

Various off-the-shelf Lewis acids in conjunction with various onium salts are screened for coupling reaction of $CO_2$ with epoxides. Among the tested ones, $VCl_3/n-Bu_4NOAc$, $VCl_3/(n-Bu_4NCl$ or PPNCl), $FeCl_3/ n-Bu_4NOAc$, and $FeCl_3/ n-Bu_4NOAc$are proved to be highly active. Propylene oxide, epichlorohydrin, styrene oxide, and cyclohexene oxide can be converted over 90% yields to the corresponding cyclic carbonates without the use of organic solvents under mild conditions by 0.1-1.0 mol% catalyst charge.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.129-129
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• 2012

Covalently bonded halogen ligands possess unusual charge distributions, attracting both electrophilic and nucleophilic molecular ligands to form halogen bonds. In many biochemical systems, halogen bonds coexist with hydrogen bonds, being complementary to them due to their similar bond strength and dissimilardirectionality. In this study, we directly visualize the individual molecular configuration of chlorinated 1,5-dichloroanthraquinone and brominated 1,5-dibromoanthraquinone molecules on Au(111) using scanning tunneling microscopy. The precise arrangements of observed molecular structures were explained in the context of halogen and hydrogen bonds. We discuss the distances and the strengths of the observed halogen and hydrogen bonds, which are consistent with previous bulk data.

• Bulletin of the Korean Chemical Society
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• v.24 no.9
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• pp.1303-1307
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• 2003

The low molecular water-soluble chitosan nanoparticles (LMWSC-NPs) were prepared, which was modified with hydrophilic and hydrophobic moieties to evaluate the potential for pharmaceutics application. The synthesis of LMWSC-NPs was identified by FT-IR and $^1H$-NMR spectra. Also, we measured the photon correlation spectroscopy (PCS), transmission electron microscope (TEM) and atomic force microscope (AFM) to investigate the characteristics and morphology of the LMWSC-NPs. At the PCS measurement, the more increase the number of substitutive group, the more decrease the positive charge of LMWSC-NP surface. From the results of TEM and AFM, spherical morphologies were observed, and their sizes were 30-150 nm. Resultantly, LMWSC-NPs prepared in this experiment will be expected as a suitable device for the drug targeting system.

• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.857-862
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• 2009

We model lattice-mismatched group III-V semiconductor $In_{x}Ga_{1-x}$ alloys with the three-parameter anharmonic Kirkwood-Keating potential, which includes realistic distortion effect by introducing anharmonicity. Although the potential parameters were determined based on optical properties of the binary parent alloys InAs and GaAs, simulated dielectric functions, reflectance, and Raman spectra of alloys agree excellently with experimental data for any arbitrary atomic composition. For a wide range of atomic composition, InAs- and GaAs-bond retain their respective properties of binary parent crystals despite lattice and charge mismatch. It implies that use of the anharmonic Kirkwood-Keating potential may provide an optimal model system to investigate diverse and unique optical properties of quantum dot heterostructures by circumventing potential parameter searches for particular local structures.