• Journal of the Korean Chemical Society
• /
• v.32 no.4
• /
• pp.291-296
• /
• 1988

Rates of the reaction for p-nitrobenzyl chloride, benzyl chloride and p-methylbenzyl chloride with pyridine in DMF solvent have been measured by an electric conductivity method at $40^{\circ}\;and\;50^{\circ}C$ under various pressures. From those rate constants, the activation parameters ${\Delta}V^{\neq},\;{\Delta}{\beta}^{\neq},\;{\Delta}H^{\neq},\;{\Delta}S^{\neq},\;{\Delta}G^{\neq}$) were evaluated. ${\Delta}V^{\neq}\;and\;{\Delta}{\beta}^{\neq}$ are both negative valued, but ${\Delta}H^{\neq}$ is positive and ${\Delta}S^{\neq}$ is large negative value. From the evaluation of the initial state and transition state which was resulted from substituents and pressure, it was found that this reaction proceeds through bimolecular reaction.

• Applied Chemistry for Engineering
• /
• v.24 no.2
• /
• pp.184-189
• /
• 2013

In the present study, batch experiments were carried out for the utilizatioin of activated carbon as a potential adsorbent to remove a hazardous malachite green from an aqueous solution. The effects of various parameters such as temperature, contact time, initial concentration on the adsorption system were investigated. On the basis of adsorption data Langmuir and Freundlich adsorption isotherm model were also confirmed. The equilibrium process was described well by Langmuir isotherm model. From determined separation factor, the activated carbon could be employed as an effective treatment for removal of malachite green. From kinetic experiments, the adsorption process followed the pseudo second order model, and the adsorption rate constant ($k_2$) decreased with increasing both the initial concentration of malachite green and the adsoprtion temperature. Thermodynamic parameters like that activation energy, change of free energy, enthalpy, and entropy were also calculated to predict the adsorption nature. The activation energy calculated from Arrhenius equation indicated that the adsortpion of malachite green on the zeolite was physical process. The negative Gibbs free energy change ($\Delta$G = -3.68~-7.76 kJ/mol) and the positive enthalpy change ($\Delta$H = +26.34 kJ/mol) indicated the spontaneous and endothermic nature of the adsorption in the temperature range of 298~318 K.

• Applied Chemistry for Engineering
• /
• v.24 no.3
• /
• pp.327-332
• /
• 2013

Batch experiments were carried out for adsorption equilibrium, kinetics and thermodynamic parameters of the brilliant brown R onto granular activated carbon. The operating variables studied were the initial dye concentration, contact time and temperature. Experimental equilibrium adsorption data were fitted to Langmuir and Freundlich adsorption isotherm by linear regression method. The equilibrium process was well described by Freundlich isotherm model and from the determined separation factor (1/n), granular activated carbon could be employed as an effective treatment for the removal of bismarck brown R. From kinetic experiments, the adsorption processes were found to confirm the pseudo second order model with a good correlation and the adsorption rate constant ($k_2$) increased with increasing adsorption temperature. Thermodynamic parameters like the activation energy, change of Gibbs free energy, enthalpy, and entropy were also calculated to predict the nature of adsorption in the temperature range of 298~318 K. The activation energy was determined as 8.73 kJ/mol for 100 mg/L. It was found that the adsorption of bismarck brown R on the granular activated carbon was physical process. The negative Gibbs free energy change (${\Delta}G$ = -2.59~-4.92 kJ/mol) and the positive enthalpy change (${\Delta}H$ = +26.34 kJ/mol) are indicative of the spontaneous and endothermic nature of the adsorption process.

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

• Polymer(Korea)
• /
• v.36 no.6
• /
• pp.712-720
• /
• 2012

Thermal degradation for glass fiber-reinforced polyamide 66 composite (PA 66) with respect of thermal exposure time has been investigated using optical microscopy, scanning electron microscopy and Fourier transform infrared spectroscopy. As the thermal exposure time was prolonged, a slight increase in tensile strength for only initial stage and afterward, a proportional decrease of tensile strength was observed. These results can be explained by the increase of crystallinity, followed by the increase of crosslinking density, chain scission and the decrease in chain mobility, due to thermal oxidation with the exposure time. Fourier transform infrared spectroscopy results showed the increase of ketone peak and silica peak on the surface of thermally exposed PA 66. In addition, the thermal decomposition kinetics of PA 66 was analyzed using thermogravimetric analysis at three different heating rates. The relationship between activation energy and lifetime-prediction of PA 66 was investigated by several methodologies, such as statistical tool, UL 746B, Ozawa and Kissinger. The activation energy determined by thermogravimetric analysis had a relatively large value compared with that from the accelerated test. This may result in over-estimating the lifetime of PA 66. In this study, a master curve of exponential fitting has been developed to extrapolate the activation energy at various service temperatures.

• Journal of Korean Society of Environmental Engineers
• /
• v.22 no.7
• /
• pp.1205-1212
• /
• 2000

The effect of temperature on the sources of organic acids and sludge when phosphorus was biologically released was evaluated in this study. The sludge used in this study was obtained from sequencing batch reactor processing the swine wastewater. Temperature is one of the most important parameters influencing the phosphorus release. As a result, the rate of phosphorus released was increased as the temperatures were increased from 5 to $30^{\circ}C$ regardless of the sources of organic acids used. Under anaerobic conditions, as acetate, propionate, glucose, and domestic wastewater were used as the sources of organic acids, the corresponding activation energy($E_a$) values were 49.83, 55.82, 54.61, and 45.44 KJ/mol, respectively. Temperature coefficient($\theta$) values were 1.0676, 1.0826, 1.0748, and 1.0698, respectively. Therefore, the rate of phosphorus released was increased as temperature was increased, whereas, the effect, of the sources of organic acids and temperature on the activation energy and temperature coefficient values were minimal. When the sludge previously adapted to acetate as external organic source was used, the activation energy and temperature coefficient values were 44.94 KJ/mol and 1.0570 respectively. The effect of temperature was minimal. These values obtained from the sludge previously adapted to acetate were smaller than those from the sludge not previously adapted to the same organic acid. This suggest that the sludge previously adapted to acetate was less dependent on temperature than that not adapted to the acetate.

• Food Science of Animal Resources
• /
• v.29 no.3
• /
• pp.349-355
• /
• 2009

The temperature dependence of time temperature integrator (TTI) was investigated in terms of the Arrhenius activation energy (Ea) to determine TTI requirements to accurately predict meat quality during storage. Mathematical simulation was conducted using a numerical analysis. First, using Euler's method and MS Excel VBA, the TTI color change was kinetically modeled and numerically calculated under several storage conditions. From the TTI color variable profiles calculated from the storage time-temperature profiles, $T_{eff}$, which is a constant temperature representing the whole temperature profiles, was calculated. Upon predicting Pseudomonas spp. concentrations (one of the meat qualities) from $T_{eff}$, it was found that if $Ea_{microbial\;spoilage}=Ea_{TTI}$ be true, then Pseudomonas concentrations were calculated to be constant with the same TTI color values, regardless of time-temperature profiles, whereas if $Ea_{microbial\;spoilage}{\neq}Ea_{TTI}$ then Pseudomonas concentrations varied even with the same TTI color values. This indicates that each TTI color value represents its own fixed degree of meat quality, only if $Ea_{meat\;qualities}=Ea_{TTI}$.

• Nuclear Engineering and Technology
• /
• v.21 no.2
• /
• pp.89-98
• /
• 1989

The expanding copper mandrel test performed at three strain rates (3.2$\times$10E -5/s, 2.0$\times$10E-6/s and 1.2$\times$10E-7/s) over 553-873 K temperature range by varying the heating rates (8-1$0^{\circ}C$/s, 1-2$^{\circ}C$/s and 0.5$^{\circ}C$/s) in air and in vacuum (5$\times$10E-5 torr). The yield stress peak, the strain rate sensitivity minimum and the activation volume peaks could be explained in terms of the dynamic strain aging. The activation energy for dynamic strain aging obtained from the yield stress peak temperature and strain rate was 196 KJ/mol and this value was in good agreement with the activation energy for oxygen diffusion in $\alpha$-zirconium and Zircaloy-2 (207-220 KJ/mol). Therefore, oxygen atoms are responsible for the dynamic strain aging which appeared between 573 K and 673 K. The yield stress increase due to the oxidation was obtained by comparing the yield stress in air with that in vacuum and represented by the percentage increase of yield stress ( $\sigma$$^{a}$ $_{y}$ - $\sigma$$^{v}$ $_{y}$ / $\sigma$$^{v}$ $_{y}$ ). The slower the strain rate, the greater the percentage increase occurs. In order to estimate the yield stress of PWR fuel cladding material under the service environment, the yield stress in water was obtained by comparing the oxidation rate in air that in water assuming the relationship between the oxygen pick-up amount and the yield stress increase.

• Proceeding of EDISON Challenge
• /
• 2014.03a
• /
• pp.1-13
• /
• 2014

Potential Energy Surface(PES)를 양자 계산을 통해 알아내는 것은 화학 반응을 이해하는 데에 큰 도움이 된다. 이를테면 Transition State(TS)의 configuration을 알 수 있고, 따라서 reaction path와 활성화 에너지 값을 예측하여, 진행시키고자 하는 화학반응의 이해를 도울 수 있다. 하지만 PES를 그리기 위해서는 해당 분자의 다양한 configuration에 대한 singlet point energy 계산이 필요하기 때문에, 계산적인 측면에서 많은 비용을 요구한다. 따라서 product와 reactant의 구조와 같은 critical point의 정보를 이용하여 최소한의 configuration을 sampling하여 전체 PES를 재구성하는 기계학습 알고리즘을 개발하여 다차원 PES 상에서의 화학반응의 예측을 가능하게 하고자 한다. 본 연구에서는 Barbaralane의 두 안정화 된 구조의 critical point로 하여 이 주변을 random normal distribution하여, B3LYP/6-31G(d) level의 DFT 계산을 통해 relaxed scanning하여 구조와 에너지를 구하였으며, 이 정보를 Support Vector Regression(SVR) 알고리즘을 적용하여 PES를 재구현하였으며, 반응경로와 TS의 구조 그리고 활성화 에너지를 구하였다. 또한 본 기계학습 알고리즘을 바닥상태에서 일어나는 반응이 아닌, 들뜬 상태와 전자 구조가 변하는 화학반응, avoid crossing, conical intersection과 같은 Non-adiabatic frame에서 일어나는 현상에 적용 가능성을 논하고자 한다.

• Clean Technology
• /
• v.16 no.1
• /
• pp.33-38
• /
• 2010

The characteristics of desorption reaction and the heating values of used activated carbons collected from the companies of Shiwha/Banwal industrial complex were investigated. The desorption characteristics of used activated carbons were analyzed based on the data obtained from a thermogravimetric analyzer. The activation energies and reaction orders for desorption reaction of used activated carbons were calculated by employing Freeman-Carroll method. Heating values of volatile organic compounds(VOC) desorbed from used activated carbons were estimated based on the data obtained from a total hydrocarbon analyzer. It was found that the reaction orders of desorption of used activated carbons were 0.1~0.8, their desorption activation energies, 6.9~26.4 kJ/mol, and VOC heating values, 0.4~10.7 kcal/kg.