• Carbon letters
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• 제12권3호
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• pp.152-161
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• 2011

Activated carbon was prepared from pre-carbonized petroleum coke. Textural properties were determined from studies of the adsorption of nitrogen at 77 K and the surface chemistry was obtained using the Fourier-transform infrared spectrometer technique and the Boehm titration process. The adsorption of three aromatic compounds, namely phenol (P), p-nitrophenol (PNP) and benzoic acid (BA) onto APC in aqueous solution was studied in a batch system with respect to contact time, pH, initial concentration of solutes and temperature. Active carbon APC obtained was found to possess a high surface area and a predominantly microporous structure; it also had an acidic surface character. The experimental data fitted the pseudo-second-order kinetic model well; also, the intraparticle diffusion was the only controlling process in determining the adsorption of the three pollutants investigated. The adsorption data fit well with the Langmuir and Freundlich models. The uptake of the three pollutants was found to be strongly dependent on the pH value and the temperature of the solution. Most of the experiments were conducted at pH 7; the $pH_{(PZC)}$ of the active carbon under study was 5.0; the surface of the active carbon was negatively charged. The thermodynamic parameters evaluated for APC revealed that the adsorption of P was spontaneous and exothermic in nature, while PNP and BA showed no-spontaneity of the adsorption process and that process was endothermic in nature.

• Bulletin of the Korean Chemical Society
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• 제27권7호
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• pp.1048-1052
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• 2006

Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.

• 수산해양기술연구
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• 제32권4호
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• pp.411-420
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• 1996

The structure of the scale formed on the surface of Fe - Cr - X alloys exposed to 1143K high sulfidation($Ps_2$ = 1.11$\times$$10^-7$ atm, $Po_2$ = 3.11$\times$$10^-20$ atm) or sulfidation/oxidation(($Ps_2$= 1.06$\times$$10^-7$ atm, ($Po_2$ = 3.11$\times$$10^-18$ atm) environment has been observed and analysed using XRD, SEM/EDS. To investigate the possibility of protective film formed on the surface of the alloys, Aluminium, Nickel were selected as alloying elements. Thermodynamic phase stability diagram was used to predict the reaction path of scale formed on Fe - Cr - X alloys. Parabolic rate constant($K_p$) value with 6wt% Al in Fe - 25Cr alloy decreased significantly compared with the Fe - 25Cr alloy without 6wt% Al. Since thin layer of defect free sulfide film, (Al, Cr)Sx, was formed at the alloy/scale interface. Fe - rich sulfide scale at outer layer and Cr - rich sulfide scale containing porosity at inner layer of Fe - 25Cr alloy have been observed. The reaction path for these scales could be predicted by the thermodynamic stability diagram.

• 한국세라믹학회지
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• 제45권5호
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• pp.280-284
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• 2008

In order to investigate residence time effect on the growth of ZrC film, the ZrC films grew with various system total pressure (P) and total flow rate (Q) by low pressure chemical vapor deposition because residence time is function of system total pressure and total flow rate. Thermodynamic calculations predict that the decomposition of source gases ($ZrCl_4$ and $CH_4$) would be low as increasing the residence time. Thermodynamic calculations results were proved by investigating deposition rate with various residence time. Deposition rate decreased with residence time of source gas increased. Besides, depletion effect accelerated diminution of deposition rate at high residence time. On the other hands, the deposition rated was increased as decreasing the residence time because fast moving of intermediate gas species decrease the depletion effect. The crystal structure was not changed with residence time. However, the largest size of faceted grain showed up to specific residence time and the size of grain was decreased whether residence time increase or not.

• BMB Reports
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• 제43권11호
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• pp.766-771
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• 2010

The biological evaluation of a new synthesized Pt(II)-complex, 2,2'-bipyridin Butylglycinato Pt(II) nitrate, an anti-tumor component, was studied at different temperatures by fluorescence and far UV circular dichroism (CD) spectroscopic methods. Human serum albumin (HSA) and human tumor cell line K562 were as targets. The Pt(II)-complex has a strong ability to quench the intrinsic fluorescence of HSA. Binding and thermodynamic parameters of the interaction were calculated by fluorescence quenching method. Far-UV-CD results showed that Pt(II)-complex induced increasing in content of $\alpha$ helical structure of the protein and stabilized it. The 50% cytotoxic concentration ($Cc_{50}$) of complex was determined using MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide) assay at different incubation times. Also, fluorescence staining with DAPI (4,6-diamidino-2-phenylindole) revealed some typical nuclear changes, which are characteristic of apoptosis. Above results suggest that Pt (II) complex is a promising anti-proliferative agent and should execute its biological effects by inducing apoptosis.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2011년도 추계학술대회 초록집
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• pp.122.1-122.1
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• 2011

The motivation for this work was the potential of hydrophobic amino acids such as glycine, L-alanine, and L-valine to be applied as thermodynamic hydrate inhibitors (THIs). To confirm their capabilities in inhibiting the formation of gas hydrates, three-phase (liquid-hydrate-vapor) equilibrium conditions for carbon dioxide hydrate formation in the presence of 0.1 to 3.0 mol% amino acid solutions were determined in the range of 273.05 to 281.45 K and 14.1 to 35.2 bar. From quantitative analyses, the inhibiting effects of the amino acids (on a mole concentration basis) decreased in the following order: L-valine > L-alanine > glycine. The application of amino acids as THIs has several potential advantages over conventional methods. First, the environmentally friendly nature of amino acids as compared to conventional inhibitors means that damage to ecological systems and the environment could be minimized. Second, the loss of amino acids in recovery process would be considerably reduced because amino acids are non-volatile. Third, amino acids have great potential as a model system in which to investigate the inhibition mechanism on the molecular level, since the structure and chemical properties of amino acids are well understood.

• 한국재료학회:학술대회논문집
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• 한국재료학회 1993년도 춘계학술발표회
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• pp.99-100
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• 1993

Calorimetric (D.S.C) studies were carried out on the nylon 4,6 single crystals grown from 1,4-butanediol solution at various crystallisation temperatures, based on the assessment of the lamellar thickness by small angle x-ray scattering. Samples were annealed mainly ot get rid of residual solvents inside the crystals. The effect of annealing on the crystal perfection is inferred from the measured thermal properties of the crystals. Accordig to the scanning rates less than 80 K/min., D. S C. melting peaks indicate that changes in the internal morphology of nylon 4,6 crystals preapred at different crystallisation temeratures yield a thermodynamic melting temperature. Tm, of 319 $^{\circ}C$, for the infinitely extended crystal thickness (1/ι). The obtained heat of fusion value for the inginite crystal thickness, Ho, was 270 J/g from the plot of measured feat of fusion ($\Delta$Hm) vs. reciprocal crystal thickness (1/ι). based on these values, the fold surface energy, $\delta$e. of 65.4 erg/$\textrm{cm}^2$ was obtained from Hoffman-Waeeks equation. The thermodynamic melting temperature and heat of fusion of the infinite crystal thickness for the solution grow nylon 4,6 single crystals are found to be higher than of the reported corresponding solution grown nylon 6,6 single crystals. pbtained crystallinity from D. S. C measurements ranges from 40 to 50 %, which is close to the reported yalue for the nylon 6,6 single ctystals but lower than we expected.

• Nuclear Engineering and Technology
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• 제55권9호
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• pp.3183-3193
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• 2023

The water radiolysis in-core at light water reactors (LWRs) produces various radicals with other ionic species/molecules and radioactive nitrogen species in the reactor coolant. Nitrogen species can exist in many different chemical forms and recirculate in water and steam, and consequently contribute to what extent the environmental safety at nuclear power plants. Therefore, a clear understanding of formation kinetics and chemical behaviors of nitrogen species under irradiation is crucial for better insight into the characteristics of major radioactive species released to the main steam or relevant coolant systems and eventually development of advanced processes/methodologies to enhance the environmental safety at nuclear power plants. This paper thus focuses on basic principles on electrochemical interaction kinetics of radiolytic molecules and various nitrogen species in high temperature water, fundamental approaches for calculating thermodynamic values to predict their stability and domain in LWRs, and the effect of nitrogen species on crevice chemistry/corrosion and intergranular stress corrosion cracking (IGSCC) susceptibility of structure materials in high temperature water.

• 한국토양비료학회지
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• 제47권6호
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• pp.443-450
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• 2014

To determine Pb species in soils following the immobilization process, sequential extraction has been used despite the possibility of overestimating Pb species from unintended reactions during chemical extraction. Meanwhile, the application of extended X-ray absorption fine structure (EXAFS) has been shown to provide a more precise result than chemical extraction. In this study, the immobilization of Pb in contaminated soils treated with liming materials such as oyster shell (OS) or eggshell (ES) was evaluated with thermodynamic modelling and EXAFS analysis. Thermodynamic modelling by visual MINTEQ predicted the precipitation of $Pb(OH)_2$ in OS and ES treated soils. In particular, the values of saturation index (SI) for $Pb(OH)_2$ in OS (SI=0.286) and ES (SI=0.453) treated soils were greater than in the control soil (SI=0.281). Linear combination fitting (LCF) analysis confirmed the presence of $C_{12}H_{10}O_{14}Pb_3$ (lead citrate, 44.7%) by citric acid from plant root, Pb-gibbsite (Pb adsorbed gibbsite, 26.4%), and Pb-kaolinite (Pb adsorbed kaolinite, 20.3%) in the control soil. On the other hand, $Pb(OH)_2$ (16.8%), Pb-gibbsite (39.3%), and Pb-kaolinite (25.6%) were observed in the OS treated soil and $Pb(OH)_2$ (55.2%) and Pb-gibbsite (33.8%) were also confirmed in the ES treated soil. Our results indicate that the treatment with OS and ES immobilizes Pb by adsorption of Pb onto the soil minerals as a result of the increase in soil negative charge and the formation of stable $Pb(OH)_2$ under high pH condition of soils.

• The Korean Journal of Ceramics
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• 제2권1호
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• pp.19-24
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• 1996

The phase distribution and interface chemistry by the solid-state reaction between SiC and nickel were studied at temperatures between $550 \;and\; 1250^{\circ}C$ for 0.5-100 h. The reaction with the formation of silicides and carbon was first observed above $650^{\circ}C$. At $750^{\circ}C$, as the reaction proceeded, the initially, formed $Ni_3Si_2$ layer was converted to $Ni_2$Si. The thin nickel film reacted completely with SiC after annealing at $950^{\circ}C$ for 2 h. The thermodynamically stable $Ni_2$Si is the only obsrved silicide in the reaction zone up to $1050^{\circ}C$. The formation of $Ni_2$Si layers with carbon precipitates alternated periodically with the carbon free layers. At temperatures between $950^{\circ}C$ and $1050^{\circ}C$, the typical layer sequences in the reaction zone is determined by quantitative microanalysis to be $SiC/Ni_2$$Si+C/Ni_2$$Si/Ni_2$$Si+C/…Ni_2$Si/Ni(Si)/Ni. The mechanism of the periodic band structure formation with the carbon precipitation behaviour was discussed in terms of reaction kinetics and thermodynamic considerations. The reaction kinetics is proposed to estimate the effective reaction constant from the parabolic growth of the reaction zone.