• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.864-880
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• 2003

A unified picture for magnetism, superconductivity, quantum optics and other properties of molecule-based materials has been presented on the basis of effective model Hamiltonians, where necessary parameter values have been determined by the first principle calculations of cluster models and/or band models. These properties of the matetials are qualitatively discussed on the basis of the spin and pseudo-spin Hamiltonian models, where several quantum operators are expressed by spin variables under the two level approximation. As an example, ab initio broken-symmetry DFT calculations are performed for cyclic magnetic ring constructed of 34 hydrogen atoms in order to obtain effective exchange integrals in the spin Hamiltonian model. The natural orbital analysis of the DFT solution was performed to obtain symmetry-adapted molecular orbitals and their occupation numbers. Several chemical indices such as information entropy and unpaired electron density were calculated on the basis of the occupation numbers to elucidate the spin and pair correlations, and bonding characteristic (kinetic correlation) of this mesoscopic magnetic ring. Both classical and quantum effects for spin alignments and singlet spin-pair formations are discussed on the basis of the true spin Hamiltonian model in detail. Quantum effects are also discussed in the case of superconductivity, atom optics and quantum optics based on the pseudo spin Hamiltonian models. The coherent and squeezed states of spins, atoms and quantum field are discussed to obtain a unified picture for correlation, coherence and decoherence in future materials. Implications of theoretical results are examined in relation to recent experiments on molecule-based materials and molecular design of future molecular soft materials in the intersection area between molecular and biomolecular materials.

• Journal of Electrochemical Science and Technology
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• v.11 no.2
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• pp.117-131
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• 2020

The adsorption of N-[(E)-Pyridin-2-ylmethylidene] aniline, a Schiff base, on to mild steel surface in 1M HCl and 0.5 M H₂SO₄ solutions and the consequent corrosion protection were studied employing weight loss method, electrochemical impedance spectroscopy and potentiodynamic polarization measurements. DFT calculations were performed to investigate its interaction with the metal surface at the atomic level to understand its inhibition mechanism. The adsorption process is well described by the Langmuir isotherm. The thermodynamic parameters indicated that the adsorption is spontaneous and the interaction of the inhibitor at the mild steel surface is mainly through physisorption. The R_a values obtained in AFM studies for the uninhibited and inhibited sample in HCl media respectively are 0.756 and 0.559 ㎛, and that in H₂SO₄ media are 0.411 and 0.406 ㎛. The lesser roughness values of the inhibited sample shows the adsorption of the molecules onto the mild surface. The inhibition efficiencies were found to improve with concentration of the inhibitor and the maximum efficiency was observed at 400ppm in all the investigation methods adopted. The inhibitor was found to exhibit a higher efficiency in HCl media (95.7%) than in H₂SO₄ (92.8%). The theoretical and experimental results are found to be in good agreement.

• Journal of Electrochemical Science and Technology
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• v.10 no.1
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• pp.89-97
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• 2019

As a promising candidate for anode materials in lithium ion battery (LIB), tungsten trioxide ($WO_3$) and tungsten disulfide ($WS_2$) nanocrystals were synthesized, and their electrochemical properties were comprehensibly studied using a half cell. One-dimensional $WO_3$ nanowires with uniform diameter of 10 nm were synthesized by hydrothermal method, and two-dimensional (2D) $WS_2$ nanosheets by unique gas phase sulfurization of $WO_3$ using $H_2S$. $WS_2$ nanosheets exhibits uniformly 10 nm thickness. The $WO_3$ nanowires and $WS_2$ nanosheets showed maximum capacities of 552 and $633mA\;h\;g^{-1}$, respectively, after 100 cycles. Especially, the capacity of $WS_2$ is significantly larger than the theoretical capacity ($433mA\;h\;g^{-1}$). We also examined the cycling performance using a larger size $WO_3$ and $WS_2$ nanocrystals, showing that the smaller size plays an important role in enhancing the capacity of LIBs. The larger capacity of $WS_2$ nanosheets than the theoretical value is ascribed to the lower charge transfer resistance of 2D nanostructures.

• Bulletin of the Korean Chemical Society
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• v.8 no.4
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• pp.318-324
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• 1987

Experimental results for viscous flow of poly (${\gamma}$ -methyl L-glutamate) solutions have been published elsewhere. The data of $[{\eta}]^f / [{\eta}]^0$ are expressed by the following equation, $\frac{[{\eta}^f]}{[{\eta}^{\circ}]}=1-\frac{A}{\eta^\circ}{1-\frac{sin^{-1}[{\beta}_2(f/{\eta}_0)\;{e}xp\;(-c_2f^2/{\eta}_0^2kT)]}{{\beta}_2f/{\eta}_0}$ (A1) where $[{\eta}]^f\; and\; [{\eta} ]^0$ are the intrinsic viscosity at shear stress f and zero, respectively, $ A{\equiv}lim\limits_{C{\rightarrow}0}[(1/C)(X_2/{\alpha}_2)({\beta}_2/{\eta}_0)],{\eta}_0$ viscosity of the solvent, ${\beta}_2$ is the relaxation time of flow unit 2, $c_2$ is a constant related to the elasticity of flow unit 2. The theoretical derivation of Eq.(A1) is given in the text. The experimental curves of $[{\eta}]^f / [{\eta}]^0$ vs. log f are compared with the theoretical curves calculated from Eq.(A1) with good results. Eq.(A1) is also applied to non-biopolymeric solutions, and it was found that in the latter case $c_2 = 0.$ The reason for this is explained in the text. The problems related to non-Newtonian flows are discussed.

• 한국정보디스플레이학회:학술대회논문집
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• 2006.08a
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• pp.121-124
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• 2006

A novel quantum chemical molecular dynamics program, 'Colors' was developed to simulate the electronic structure of rare earth-doped phosphor materials as well as the destruction processes of MgO protecting layer in plasma display panel (PDP). We have also developed a quantitative prediction method based on Monte Carlo simulation technique to evaluate the electrical conductivity of insulators, semiconductors, and metals as well as the spatial distribution of electron density by Colors code. All these original simulators enable us to study theoretically a variety of materials related to PDP.

• Bulletin of the Korean Chemical Society
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• v.32 no.9
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• pp.3465-3468
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• 2011

• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1631-1633
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• 2009

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2247-2248
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• 2013

• Proceedings of the Korean Society of Potoscience Conference
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• 2005.06a
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• pp.67-67
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• 2005

• Bulletin of the Korean Chemical Society
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• v.15 no.6
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• pp.419-421
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• 1994