• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.3039-3042
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• 2012

Pressure tensors at the planar surface of liquid-vapor argon are evaluated from the virial theorem, Irving-Kirkwood, and Harasima versions using a test-area molecular dynamics simulation method through a Lennard-Jones intermolecular potential at two temperatures. We found that the normal and transverse components of the pressure tensor, $p_N(z)$ and $p_T(z)$, obtained from the virial theorem and Harasima version are essentially the same. The normal component of the pressure tensor from Irving-Kirkwood version, $p_N^{IK}(z)$, is shown to be a nearly constant at the lower temperature, independent of z, as agreed in a previous study, but not for $p_N^H$(z), while the transverse components, $p_T^{IK}(z)$ and $p_T^H(z)$, are almost the same. The values of surface tension for both versions computed from $p_N(z)-p_T(z)$ are also the same and are fully consistent with the experimental data.

• Bulletin of the Korean Chemical Society
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• v.31 no.2
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• pp.335-338
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• 2010

In this study, the atmospheric plasma treatment with $He/O_2$ was conducted to modify the surface chemistry of carbon fibers. The effects of plasma treatment parameters on the surface energetics of carbon fibers were experimentally investigated with respect to gas flow ratio, power intensity, and treatment time. Surface characteristics of the carbon fibers were determined by X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM), Fourier transform infrared (FT-IR), Zeta-potential, and contact angle measurements. The results indicated that oxygen plasma treatment led to a large amount of reactive functional groups onto the fiber surface, and these groups can form together as physical intermolecular bonding to improve the surface wettability with a hydrophilic polymer matrix.

• Bulletin of the Korean Chemical Society
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• v.34 no.9
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• pp.2604-2608
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• 2013

An efficient synthesis of 2,2'-dipyrryl ketones has been carried out from pyrrole-2-carboxylic acids using trifluoroacetic anhydride (TFAA). Simultaneous generation of both mixed anhydride and 2-unsubstituted pyrrole, via facile decarboxylation with in-situ generated TFA, made their cross reaction (intermolecular Friedel-Crafts acylation) possible and efficient.

• Korean Journal of Crystallography
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• v.3 no.2
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• pp.67-71
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• 1992

The crystal structure of the title compound was determined from single crystal X-ray dirt fraction study : C16H16NO3, Mr=271.316, orthorh ombic, Aba2, a=15.750(3), b=13.470(2), c=13.356 (2) A, V=2833A, Z=8, Dx=1.26 Mgm-3, λ(MoK a) =0.71069A, r=0.51mm-2, F(000)=1136, T=291 K, R=0.0414 for 728 unique observed [F≥3e(F)] reflections and 240 parameters. The molecule is nearly planar within 0.2 A with the torsion angle -179(2)°for C(4)-C(7)-C(8)-C(9).The into rmolecular interactions are mainly by van der Waals force with the nearest intermolecular distance 3.647A between O(3) and C(4) translated by half unit along band c-axes.

• Applied Microscopy
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• v.47 no.3
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• pp.160-164
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• 2017

Electron crystallography has been used as the one of powerful tool for studying the structure of biological macromolecules at high resolution which is sufficient to provide details of intramolecular and intermolecular interactions at near-atomic level. Previously it commonly uses two-dimensional crystals that are periodic arrangement of biological molecules, however recent studies reported a novel technical approach to electron crystallography of three-dimensional crystals, called micro electron-diffraction (MicroED) which involves placing the irregular and small sized protein crystals in a transmission electron microscope to determine the atomic structure. In here, we review the advances in electron crystallography techniques with several recent studies. Furthermore, we discuss the future direction of this structural approach.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.771-776
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• 2003

The structural and dynamic properties of small n-alkane clusters embedded in a mesoscopic solvent are investigated. The solvent interactions are taken into account through a multi-particle collision operator that conserves mass, momentum and energy and the solvent dynamics is updated at discrete time intervals. The cluster molecules interact among themselves and with the solvent molecules through intermolecular forces. The properties of n-heptane and n-decane clusters interacting with the mesoscopic solvent molecules through repulsive Lennard-Jones interactions are studied as a function of the number of the mesoscopic solvent molecules. Modifications of both the cluster and solvent structure as a result of cluster-solvent interactions are considered. The cluster-solvent interactions also affect the dynamics of the small n-alkane clusters.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.757-762
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• 2003

Since theoretical investigations of gas phase clusters enable the evaluation of intrinsic molecular properties and intermolecular interactions, one can predict the macroscopic properties of bulk matter, from a microscopic determination of the properties of individual atoms, molecules, or clusters. Based on the insights obtained from theoretical investigations of the properties of a large number of cluster systems (ranging from simple water clusters to large π-systems), we have investigated the properties of various novel molecular systems including endo/exohedral fullerenes, nanotori, nonlinear optical materials, ionophores/receptors, polypeptides, enzymes, organic nanotubes, nanowires, and electronic and nano-mechanical molecular devices. The present minireview highlights some of the interesting results obtained in the course of our extensive theoretical investigations of clusters and nanomaterials.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 1995.05a
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• pp.77-80
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• 1995

Enhancing the electrical conductivity of the ultrathin organic films using Langmuir-Blodget technique is important step for the developement of molecular electronic device. The Octadecylviologen-TCNQ was synthesized with Octadecylviologen-Bromide an Lithium TCNQ Sine Octadecylviologen-TCNQ has two TCNQ snion radicals, the conductivity of LB film is expected to increase. The $\pi$-A isotherm showed that the limiting area was 150${\AA}$$\^$2/ molecule and the silid-like transition surface pressure was 25 mN/m. The electronic transition of the TNCNQ anion radical was observed at 400 nm. Intermolecular charge transfer absorption was observed at 600nm and 850~1050 nm which ay resulted from the TCNQ anion radical dimer formation. The electrical conductivity of the viologen -TCNQ LB film was 10$\^$-6/cm This values was 100 times higher than that of the quinolinium-TCNQ and pyridinium-TCNQ LB films.

• Korea-Australia Rheology Journal
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• v.15 no.4
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• pp.179-185
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• 2003

Associating polymers act as flocculants in colloidal suspensions, because the hydrophobic groups (hydrophobes) can adsorb onto particle surfaces and create intermolecular cross-linking. The steady-shear viscosity and dynamic viscoelasticity were measured for suspensions flocculated by multichain bridging of associating polymers. The effects of surfactant on the suspension rheology are studied in relation to the bridging conformation. The surfactant molecule behaves as a displacer and the polymer chains are forced to desorb from the particle surfaces. The overall effect of surfactant is the reduction of suspension viscosity. However, the additions of a small amount of surfactant to suspensions, in which the degree of bridging is low, cause a viscosity increase, although the number of chains forming one bridge is decreased by the forced desorption of associating polymer. Since the polymer chains desorbed from one bridge can form another bridge between bare particles, the bridging density over the system is increased. Therefore, the surfactant adsorption leads to a viscosity increase. The surfactant influences the viscosity in two opposing ways depending on the degree of bridging.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.410-415
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• 2004

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and $Nos\acute{e}$-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion force and friction force on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.