• Computational Structural Engineering
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• v.10 no.3
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• pp.241-250
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• 1997

The strain localization of concrete is a phenomenon such that the deformation of concrete is localized in finite region along with softening behavior. The objective of this paper is to develop a plasticity and damage algorithm for the finite element analysis of the strain-localization in concrete. In this paper, concrete member under strain localization is modeled with localized zone and non-localized zone. For modeling of the localized zone in concrete under strain localization, a general Drucker-Prager failure criterion by which the nonlinear strain softening behavior of concrete after peak-stress can be considered is introduced in a thermodynamic formulation of the classical plasticity model. The return-mapping algorithm is used for the integration of the elasto-plastic rate equation and the consistent tangent modulus is also derived. For the modeling of non-localized zone in concrete under strain localization, a consistent nonlinear elastic-damage algorithm is developed by modifying the free energy in thermodynamics. Using finite element program implemented with the developed algorithm, strain localization behaviors for concrete specimens under compression are simulated.

• Journal of the Korean Applied Science and Technology
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• v.31 no.4
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• pp.602-611
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• 2014

The critical micelle concentration (CMC) of the zwitterionic surfactant of dodecyldimethyl(3-sulfopropyl)ammonium hydroxide(LSB, $CH_3(CH_2)_{11}N^+(CH_3)_2(CH_2)_3SO{_3}^-$) and LSB/Tween-20, LSB/Tween-40, LSB/Tween-80 and LSB/DTAB, LSB/TTAB, LSB/CTAB mixed surfactant systems were determined by using the UV/Vis absorbance method from 284 K to 312 K. And the effects of temperature on the micellization have been measured for the thermodynamic study. The results show that the measured values of gibbs free energy are all negative in the whole measured. The values of enthalpy are positive Tween-20, And negative other surfactants. but the values of entropy are positive in the whole measured temperature region. The results show that all of the thermodynamic parameters are dependent on temperature and alkyl-group's length.

• Journal of the Korean Chemical Society
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• v.36 no.2
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• pp.212-217
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• 1992

The thermodynamic parameters for the formation of gadolinium benzoate have been determined in the ionic medium of 0.1 M $NaClO_4$ at $25^{\circ}C$ in aqueous solution. The thermodynamic results indicate that the complex is stabilized by the excess entropy effect caused by the dehydration of reacting ions. The especially high stability of Gd(III)-benzoate compared to the monodentate ligand complexes might be ascribed to the conjugation effect of the benzene ring in the benzoate ligand. IR spectra show that benzoate anion acts as a bidentate ligand toward $Gd^{3+}$ to form a chelate ring in solid state. Magnetic susceptibility data of the compound were also obtained and well described by Curie-Weiss law in the temperature range 80${\sim}$300K.

• Journal of the Korean Chemical Society
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• v.35 no.4
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• pp.335-342
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• 1991

The effect of pressure and temperature on the stabilities of the charge transfer complexes of 1,3,5-trinitrobenzene, tetrachloro-p-benzoquinone and tetracyanoethylene with hexamethylbenzene in carbon tetrachloride has been investigated by spectrophotometric measurements. The equilibrium constants for the formation of the complexes were obtained at various temperature and pressure, and thermodynamic parameters for the formation of the charge transfer complexes are calculated from these values. The relative stabilities of charge transfer complexes with hexamethylbenzene increase in the order; 1,3,5-trinitrobenzene < tetrachloro-p-benzoquinone < tetracyanoethylene. This may be regarded as an order of relative acidity of these compounds in complexation with hexamethylbenzene and is explained in terms of the negative inductive effect of the ${\pi}$ acceptors. The red-shift at higher pressure, the blue-shift at higher temperature and the relation between pressure and oscillator strength are discussed on the basis of thermodynamic functions.

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• Analytical Science and Technology
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• v.7 no.4
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• pp.505-515
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• 1994

$^1H$ NMR spectra for monocyanide ligated ferriprotoporphyrin(hemin) complex and dicyanide coordinated hemin complex in dimethylsulfoxide(DMSO-$d_6$) solution have been recorded and analyzed. NMR spectra of hemin-cyanide complexation in DMSO-$d_6$ exhibit that the cyanide ligation to hemin is temperature-dependent. Thermodynamic parameters for the monocyanide ligated hemin to dicyanide ligated hemin are consistent with endothermic process with ${\Delta}H^{\circ}=736.6cal/mol$ and ${\Delta}S^{\circ}=16.4eu$. Detailed analysis of the anomalous deviation from Curie behavior for CN/DMSO coordinated hemin complex demonstrates the presence of a high spin character, and this weaker axial field relative to the purely low-spin dicyanide hemin complex is supposed to attribute to instantaneously ruptured iron-DMSO bond. This complex may serve as a useful model to characterize electronic/molecular structure of hemoproteins, which one of axial ligands is weak.

• Applied Chemistry for Engineering
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• v.25 no.1
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• pp.20-26
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• 2014

The interaction of p-halogenated phenol derivatives with the micellar system of tetradecyltrimethylammonium bromide (TTAB) was studied by the UV/Vis spectrophotometric method. Effects of substituents, additives, and temperatures on the solubilization of phenol derivatives have been measured. The results show that all the values of ${\Delta}G^o$ and ${\Delta}H^o$ were negative and the values of ${\Delta}S^o$ were positive for all phenol derivatives within the measured temperature range. The calculated thermodynamic parameters depended on the size, the electro-negativity, and the hydrophobic property of halogen substituents. The addition of n-butanol results in the decrement in tthe Ks values and the addition of NaCl caused the increment in the Ks values for all the phenol derivatives. From these changes we can postulate that the solubilization sites of the phenol derivatives in the micelle depend severely on properties of the halogen-substituent.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.37 no.12
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• pp.1167-1173
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• 2013

This study aimed to calculate the CFFs (critical flow functions) of a sonic nozzle bank with a 12-nozzle package within 1 s. Toward this end, the Helmholtz free energy of natural gas was formulated by using the AGA8-dc equation of state in a form without integral terms, and thereafter, thermodynamic properties such as the enthalpy, entropy, speed of sound, and heat capacity, which are used in CFF calculation, were derived in analytical form. As a result, the calculation time of CFFs was improved from 6.7 s in a previous study to 0.6 s per 12-nozzle package and kept almost constant regardless of the number of components in natural gas. Furthermore, it was confirmed that the calculated CFF values were in agreement with the results of a CFF international comparison test carried out under ISO management in 1998-1999.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.10 no.3
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• pp.459-466
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• 2006

Numerical values of thermodynamic properties such as temperature, pressure, dryness, volume, enthalpy and entropy are required in numerical analysis on evaluating the thermal performance. But the steam table itself cannot be used without modelling. From this point of view the neural network with function approximation characteristics can be an alternative. the multi-layer neural networks were made for saturated vapor region and superheated vapor region separately. For saturated vapor region the neural network consists of one input layer with 1 node, two hidden layers with 10 and 20 nodes each and one output layer with 7 nodes. For superheated vapor region it consists of one input layer with 2 nodes, two hidden layers with 15 and 25 nodes each and one output layer with 3 nodes. The proposed model gives very successful results with ${\pm}0.005%$ of percentage error for temperature, enthalpy and entropy and ${\pm}0.025%$ for pressure and specific volume. From these successful results, it is confirmed that the neural networks could be powerful method in function approximation of the steam table.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.512-520
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• 2009

The theoretical calculations for $S_nO_n,\;S_nO_{2n},\;S_nO_{3n}\;(n\;=\;1{\sim}4)$ have been considered at the B3LYP level of theory with various basis sets. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. The binding energies due to increasing of $S_nO_n,\;S_nO_{2n},\;S_nO_{3n}$ monomers are calculated at the MP2/6-311G** level of theory. For $S_nO_n\;(n\;=\;1{\sim}4)$, the binding energy difference is about 20∼25 kcal/mol by adding SO monomer. For $SO_2\;and\;SO_3\;(n\;=\;1{\sim}4)$, the binding energy differences are relatively small by comparing to $S_nO_n$.