• Bulletin of the Korean Chemical Society
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• v.30 no.2
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• pp.409-414
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• 2009

Novel binol aldehydes derivatized at 2' hydroxy position with both uryl and acetamide groups (2), and diuryl groups (3) have been synthesized. Both were designed for streospecific binding and chirality conversion of general dipeptides with support of multiple hydrogen bonding donor sites in the receptors. The receptors, 2 and 3, converted the chirality of N-terminal amino acids of peptides such as Ala-Gly, Met-Gly, Leu-Gly and His-Gly with stereoselectivity on D-form over L-form. The stereoselectivity ratios were in the range of 5-11, somewhat higher than those of the binol receptor with mono uryl group (1). The DFT calculation at the B3LYP/6-31G$^*$//MPWB1K/6-31G$^*$ level revealed that 3-D-Ala-Gly was 2.2 kcal/mol more stable than 3-L-Ala-Gly. The considerable steric hindrance between the methyl group of the alanine and the imine CH moiety of the receptor seems to be the main contributing factor for the thermodynamic preference.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2017.05a
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• pp.734-738
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• 2017

In the present study, dominant factors for temperature increase and effects of mass entering the resonance tube of the gas-dynamic igniter are investigated. Using RhoCentralFoam solver in OpenFOAM program, numerical simulation is performed for three different cases. In the results, the heating of the working fluid is found to be a result from aero-thermodynamic phenomena. Appropriate mass entering to the resonance tube is found to be an important dominant factor as well.

• Journal of Hydrogen and New Energy
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• v.26 no.5
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• pp.469-476
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• 2015

The purpose of this work is to investigate main factors to design a solid-state hydrogen stroage system with magnesium hydride with 10 wt% graphite using numerical simulation tools. The heat transfer characteristic of this material was measured in order to perform the highly reliable simulation for this system. Based on the measured effective thermal conductivity, a transient heat and mass transfer simulation revealed that the total performance of hydrogen storage system is prone to depend on heat and mass transfer behaviors of hydrogen storage medium instead of its inherent kinetic rate for hydrogen adsorption. Furthermore, we demonstrate that the thermodynamic aspect between equlibrium presssure and temperature is one of key factor to design the hydrogen storage system with high performance using magnesium hydride.

• Bulletin of the Korean Chemical Society
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• v.5 no.1
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• pp.44-49
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• 1984

The ionic association constant (K) of N-methyl pyridinium iodide (NMPI) ion in several ethanol-water mixtures were determined by the combination of UV spectroscopy and conductance measurements using the Shedlovsky function as a correction factor. The measurement of electrical conductance and UV absorption were performed in 95, 90, 80 and 60 volume percentages of ethanol in the solvent mixture at 15, 25, 35 and 45 $({\pm}0.1)^{\circ}C$. The ion size parameter $(r_A+_D-)$ and the dipole moment $({\mu}_A+_D-)$ of NMPI ion were obtained from he linear plots of ln K vs. (1/D) and (D-1)/(2D+1), respectively. These ${\mu}_A+_D-$ values were in good agreement with the values of transition moment calculated from the equation, ${\mu}_{nm}=6.5168{\times}10^{-2}{\times}({\varepsilon}_{max}{\frac{\bar{\nu}_{\frac{1}{2}}}{\bar{\nu}_{max}})^{\frac{1}{2}}$ (Debye) which we have derived. The thermodynamic parameters indicate (1) that the water dipoles have an ordered rearrangement around the dipolar NMPI ions rather than the configuration existing in bulk free waters; and (2) that the equilibrium state between NMPI ion and its component ions are controlled by entropy.

• Korean Journal of Metals and Materials
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• v.50 no.9
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• pp.629-636
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• 2012

Volume shrinkage behavior accompanying the cure of resin formulations might be a critical factor when assembly processes using polymer materials are considered. In this study, cure shrinkage behavior with respect to resin formulation type and heating method was measured on sandwich structure samples by a thermomechanical analyzer (TMA). Quartz, used as a cover material for the sandwich structure, indicated the coefficient of thermal expansion close to $0ppm/^{\circ}C$. When a dynamic heating mode was conducted, a squeeze-out region and a cross-linking region for each resin formulation could be separated clearly with overlapping differential scanning calorimeter results on the TMA results. In addition, a cure shrinkage dominant region and a thermal expansion dominant region in the cross-linking region were distinguished. Consequently, the degree of cure at the initiation of the thermal expansion dominant region was successfully measured. Measurement of all resin formulations indicated the thermal expansion behavior exceeded cure shrinkage before full cure.

• Transactions of Materials Processing
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• v.33 no.1
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• pp.18-35
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• 2024

In the present work, the evolution rules for the internal variables including continuum damage factors are obtained using the thermodynamic framework, which are in turn facilitated to derive the elastic-plastic constitutive relation for the particulate composites. Using the Mori-Tanaka scheme, the homogenization on state and internal variables such as back-stress and damage factors is carried out to procure the rate independent plasticity relations. Moreover, the degradation of mechanical properties of constituents is depicted by the distinctive damages such that the phase and interfacial damages are treated individually accordingly, whereas the kinematic hardening is depicted by combining the Armstrong-Frederick and Phillips' back-stress evolutions. On the other hand, the present constitutive relation for each phase is expressed in terms of the respective damage-free effective quantities, then, followed by transformation into the damage affected overall nominal relations using the aforementioned homogenization concentration factors. An emphasis is placed on the qualitative analyses for strain localization by observing the perturbation growth instead of the conventional bifurcation analyses. It turns out that the proposed constitutive model offers a wide range of strain localization behavior depending on the evolution of various internal variable descriptions.

• Current Optics and Photonics
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• v.8 no.2
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• pp.138-150
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• 2024

This study is essential for advancing our knowledge about the interaction between long-range high-power lasers and energetic materials, with a particular emphasis on understanding the response of a 155-mm shell under various surface irradiations, taking into account external factors such as atmospheric disturbances. The analysis addresses known limitations in understanding the use of non-realistic targets and the negligence of ambient conditions. The model employs the three-dimensional level-set method, computer-aided design (CAD)-based target design, and a message-passing interface (MPI) parallelization scheme that enables rapid calculations of the complex chemical reactions of the irradiated high explosives. Important outcomes from interaction modeling include the accurate prediction of the initiation time of ignition, transient pressure, and temperature responses with the location of the initial hot spot within the shell, and the relative magnitude of noise with and without the presence of physical ambient disturbances. The initiation time of combustion was increased by approximately a factor of two with atmospheric disturbance considered, while slower heating of the target resulted in an average temperature rise of approximately 650 K and average pressure increase of approximately 1 GPa compared to the no ambient disturbance condition. The results provide an understanding of the interaction between the high-power laser and energetic target at a long distance in an atmospheric condition.

• YAKHAK HOEJI
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• v.33 no.2
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• pp.129-139
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• 1989

New diamide chiral stationary phases of four systematically substituted optically active N-(N-benzoyl-L-amino acid)-anilide synthesized from L-valine, L-leucine, L-isoleucine, and L-phenylalanine were described. The behaviors of these diamides as optically active stationary phases for the separation of N-trifluoroacetyl-D,L-amino acids were examined with respect to separation factors(${\alpha}$) and thermodynamic properties of interaction. The separation of twelve N-trifluoroacetyl-D,L-amino acid isopropyl esters were improved by the order of N-(N-benzoyl-L-leucyl)-anilide>N-(N-benzoyl-L-isoleucyl)-anilide>N-(N-benzoyl-L-valyl)-anilide>N-(N-benzoyl-L-phenylalanyl)-anilide. Eight amino acid derivatives with non-polar R-group and threonine, serine, aspartic acid, and glutamic acid enantiomers were separated on N-(N-benzoyl-L-leucyl)-anilide as chiral stationary phase with good separation factor between 1.07-1.25. The separation factors decreased with respect to increasing column temperature. Possible working temperature of diamide phase was between $130-190^{\circ}C$ for N-(N-benzoyl-L-phenylalanyl)-anilide and $130-180^{\circ}C$ for other three diamide phases. The differential Gibb's free energy (${\Delta}{\Delta}G$) of enantiomers was in the range of -100--180 cal/mol for ten amino acids and -40--60 cal/mol for alanine and aspartic acid.

• Applied Chemistry for Engineering
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• v.25 no.4
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• pp.430-436
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• 2014

Allura Red (AR) is a water-soluble harmful tar-based food colorant (FD & C Red 40). Batch adsorption studies were performed for the removal of AR using bituminous coal based granular activated carbon as adsorbent by varying the operation parameters such as adsorbent dosage, initial concentration, contact time and temperature. Experimental equilibrium adsorption data were analyzed by Langmuir, Freundlich and Temkin isotherms. The equilibrium process was described well by Freundlich isotherm. From determined separation factor ($R_L$), adsorption of AR by granular activated carbon could be employed as effective treatment method. Temkin parameter, B was determined to 1.62~3.288 J/mol indicating a physical adsorption process. By estimation of adsorption rate experimental data, the value of intraparticle diffusion rate constant ($k_m$) increased with the increasing adsorption temperature. The adsorption process were found to confirm to the pseudo second order model with good correlation. Thermodynamic parameters like change of free energy, enthalpy, and entropy were also calculated to predict the nature adsorption in the temperature range of 298~318 K. The negative Gibbs free energy change (${\Delta}G$ = -2.16~-6.55 kJ/mol) and the positive enthalpy change (${\Delta}H$ = + 23.29 kJ/mol) indicated the spontaneous and endothermic nature of the adsorption process, respectively.

• Applied Chemistry for Engineering
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• v.25 no.1
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• pp.96-102
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• 2014

Adsorption of metanil yellow onto granular activated carbon were studied in a batch system. Various operation parameters such as adsorbent dosage, pH, initial concentration, contact time and temperature were optimized. Experimental equilibrium adsorption data were analyzed by Langmuir and Freundlich adsorption isotherm. The equilibrium process was described well by Freundlich isotherm model. From determined separation factor (1/n), adsorption of metanil yellow by granular activated carbon could be employed as effective treatment method. By analysis of kinetic experimental data, the adsorption process were found to confirm to the pseudo second order model with good correlation and the adsorption rate constant ($k^2$) decreased with increasing initial concentration. Thermodynamic parameters like activation energy, change of free energy, enthalpy, and entropy were also calculated to predict the nature adsorption in the temperature range of 298~318 K. The activation energy was determined as 23.90 kJ/mol. It was found that the adsortpion of metanil yellow on the granular activated carbon was physical process. The negative Gibbs free energy change (${\Delta}G=-2.16{\sim}-6.55kJ/mol$) and the positive enthalpy change (${\Delta}H=+23.29kJ/mol$) indicated the spontaneous and endothermic nature of the adsorption process, respectively.