• Archives of Pharmacal Research
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• v.8 no.3
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• pp.169-175
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• 1985

The binding of bovine serum albumin (BSA)-edible dyes was studied by spectrophotometric method. The edible dyes used in this study were amaranth, erythrosine, tartrazine and sunset yellow. The binding free energies and binding sites were determined at pH 7.4. The ranges of edible dye concentration were from 0.3 to $7{\times}10^{-5}$M, and those of BSA were from 0.15 to $3{\times}10^{-5}$M. The binding free energies of BSA-edible dyes were from -6, 300 to -8, 100 cal/mole.

• Nuclear Engineering and Technology
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• v.51 no.3
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• pp.647-653
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• 2019

A comprehensive study of photon interaction features has been made for some alloys containing Pd and Ag content to evaluate its possible use as alternative gamma radiations shielding material. The mass attenuation coefficient (${\mu}/{\rho}$) of the present alloys was measured at various photon energies between 81 keV - 1333 keV utilizing HPGe detector. The measured ${\mu}/{\rho}$ values were compared to those of theoretical and computational (MCNPX code) results. The results exhibited that the ${\mu}/{\rho}$ values of the studied alloys are in same line with results of WinXCOM software and MCNPX code results at all energies. Moreover, Pd75/Ag25 alloy sample has the maximum radiation protection efficiency (about 53% at 81 keV) and lowest half value layer, which shows that Pd75/Ag25 has superior gamma radiation shielding performance among the compared other alloys.

• Nuclear Engineering and Technology
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• v.51 no.3
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• pp.853-859
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• 2019

A comprehensive study of photon interaction features has been made for some alloys containing Pd and Ag content to evaluate its possible use as alternative gamma radiations shielding material. The mass attenuation coefficient (${\mu}/{\rho}$) of the present alloys was measured at various photon energies between 81 keV-1333 keV utilizing HPGe detector. The measured ${\mu}/{\rho}$ values were compared to those of theoretical and computational (MCNPX code) results. The results exhibited that the ${\mu}/{\rho}$ values of the studied alloys are in the same line with results of WinXCOM software and MCNPX code results at all energies. Moreover, Pd75/Ag25 alloy sample has the maximum radiation protection efficiency (about 53% at 81 keV) and lowest half value layer, which shows that Pd75/Ag25 has superior gamma radiation shielding performance among the other compared alloys.

• Environmental Engineering Research
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• v.23 no.2
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• pp.121-128
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• 2018

This paper describes the non-isothermal pyrolysis of cashew shell cake (CSC) - bituminous coal blends. The blends exhibit two distinct stages in the thermogravimetric curves, which the first stage stems from CSC and the second one from the superposition of CSC and coal pyrolysis. The pyrolysis behavior of the blend was linearly proportional to the blending ratios. The overall behavior of the blends was evaluated in terms of the maximum rate of weight loss, characteristic temperatures, char yields, and the calculated and experimental thermogravimetric curves. The activation energies ranged up to 49 kJ/mol for the blends were obtained and used to evaluate the interaction in the blends. The present thermogravimetric study shows that there is no significant interaction between CSC and coal in the blends, and it was supported by the characteristic values which are linearly proportional to the weight percentages of cashew cake-shell in the blends. The no-interaction might be due to the fact that the main reaction zones are distinctively different for two constituents, so the additive rule is acceptable for describing pyrolysis behavior of the present blends.

• Bulletin of the Korean Chemical Society
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• v.18 no.8
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• pp.841-850
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• 1997

A simple molecular theory of mixtures is formulated based on the nonrandom two-fluid lattice-hole theory of fluids. The model is applicable to mixtures over a density range from zero to liquid density. Pure fluids can be completely characterized with only two molecular parameters and an additional binary interaction energy is required for a binary mixture. The thermodynamic properties of ternary and higher order mixtures are completely defined in terms of the pure fluid parameters and the binary interaction energies. The Quantitative prediction of vapor-liquid, and solid-vapor equilibria of various mixtures are demonstrated. The model is useful, in particular, for mixtures whose molecules differ greatly in size. For real mixtures, satisfactory agreements are resulted from experiment. Also, the equation of state (EOS) is characterized well, even the liquid-liquid equilibria behaviors of organic mixtures and polymer solutions with a temperature-dependent binary interaction energy parameter.

• Journal of the Korean Chemical Society
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• v.45 no.5
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• pp.401-412
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• 2001

The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

• Nuclear Engineering and Technology
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• v.50 no.2
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• pp.268-279
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• 2018

The ALCYONE multidimensional fuel performance code codeveloped by the CEA, EDF, and AREVA NP within the PLEIADES software environment models the behavior of fuel rods during irradiation in commercial pressurized water reactors (PWRs), power ramps in experimental reactors, or accidental conditions such as loss of coolant accidents or reactivity-initiated accidents (RIAs). As regards the latter case of transient in particular, ALCYONE is intended to predictively simulate the response of a fuel rod by taking account of mechanisms in a way that models the physics as closely as possible, encompassing all possible stages of the transient as well as various fuel/cladding material types and irradiation conditions of interest. On the way to complying with these objectives, ALCYONE development and validation shall include tests on $PWR-UO_2$ fuel rods with advanced claddings such as M5(R) under "low pressure-low temperature" or "high pressure-high temperature" water coolant conditions. This article first presents ALCYONE V1.4 RIA-related features and modeling. It especially focuses on recent developments dedicated on the one hand to nonsteady water heat and mass transport and on the other hand to the modeling of grain boundary cracking-induced fission gas release and swelling. This article then compares some simulations of RIA transients performed on $UO_2$-M5(R) fuel rods in flowing sodium or stagnant water coolant conditions to the relevant experimental results gained from tests performed in either the French CABRI or the Japanese NSRR nuclear transient reactor facilities. It shows in particular to what extent ALCYONE-starting from base irradiation conditions it itself computes-is currently able to handle both the first stage of the transient, namely the pellet-cladding mechanical interaction phase, and the second stage of the transient, should a boiling crisis occur. Areas of improvement are finally discussed with a view to simulating and analyzing further tests to be performed under prototypical PWR conditions within the CABRI International Program. M5(R) is a trademark or a registered trademark of AREVA NP in the USA or other countries.

• 한국전산유체공학회:학술대회논문집
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• 2009.04a
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• pp.368-376
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• 2009

Studies on the effect of the wall-ion, wall-water, water-ion and ion-ion interaction on properties of water and ions in nano-channels have been performed through the use of different kinds of ions or different models of potential energy between wall-ion or wall-water. On this paper, we address the effect of water-wall interaction potential on the properties of confined aqueous solution by using the molecular dynamics (MD) simulations. As the interaction potential energies between water and wall we employed the models of the Weeks-Chandler-Andersen (WCA) and Lennard-Jones (LJ). On the MD simulations, 680 water molecules and 20 ions are included between uniformly charged plates that are separated by 2.6 nm. The water molecules are modeled by using the rigid SPC/E model (simple point charge/Extended) and the ions by the charged Lennard-Jones particle model. We compared the results obtained by using WCA potential with those by LJ potential. We also compared the results (e.g. ion density and electro-static potential distributions) in each of the above cases with those provided by solving the Poisson-Boltzmann equation.

• Bulletin of the Korean Chemical Society
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• v.31 no.10
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• Bulletin of the Korean Chemical Society
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• v.2 no.1
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• pp.8-11
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• 1981

A new potential function based on spectroscopic results for diatomic molecules is presented and applied to the hydrogen bonding systems. The potential energy of interaction is supposed to have electrostatic, polarization, dispersion, repulsion and effective charge-transfer contributions. Estimates of the effective charge-transfer quantity have been made based on the average charge of the proton donor and the acceptor atoms. For dimers such as water, methanol, acetic acid and formic acid, the vibrational stretching frequencies and dimerization energies are calculated and dicussed in connection with Badger-Bauer rule.