• Economic and Environmental Geology
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• v.48 no.2
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• pp.131-145
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• 2015

Thermodynamic prediction of weathering products from primary aquifer minerals around underground disposal sites was investigated. The distribution of solubility quotients for kaolinite-smectite reactions showed the trend of reaching at equilibrium with Ca-, Mg-, and Na-smectite for deep groundwaters in granitic aquifers. The values of $10^{-14.56}$, $10^{-15.73}$, and $10^{-7.76}$ were proposed as equilibrium constants between kaolinite and Ca-, Mg-, and Na-smectite end members, respectively. On stability diagrams, most of deep groundwaters were located at equilibrium boundaries between stability fields of kaolinite and smectites or on stability fields of smectites and illite. Shallow groundwaters in basic rock aquifer were plotted at the same stability areas of deep granitic groundwaters on stability diagrams. The results indicated that the primiary mineralogical composition may be important to predict weathering products in deep aquifers.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2386-2388
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• 2010

• Bulletin of the Korean Chemical Society
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• v.30 no.2
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• pp.423-428
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• 2009

The comparative study of three calix[4]heterocycles (calix[4]pyrrole, calix[4]furan, and calix[4]thiophene) has been theoretically performed by using high-level density functional theory (DFT) at the MPWB1K/6-311G$^{**}$//B3LYP/6- 311G$^{**}$ level. The effect of different hetero-atoms (nitrogen, oxygen, and sulfur) placed in the heterocycles on the conformational flexibility, thermodynamic stability order, cavity sizes, charge distributions, and binding propensities are examined. The thermodynamic stability differences between the conformers are found to be much greater in calix[4]pyrrole compared to those in calix[4]furan and calix[4]thiophene. Relatively larger NH group and higher dipole of a pyrrole ring in calix[4]pyrrole contribute to the higher energy barrier for the conformational conversions and relatively rigid potential energy surface compared to the case of calix[4]furan and calix[4]thiophene. The computational results herein provide theoretical understanding of the conformational flexibility and the thermodynamic nature which can be applied to understand the complexation behavior of the three calix[4]heterocycles.

• Journal of the Korean Ceramic Society
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• v.24 no.6
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• pp.593-601
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• 1987

A thermodynamic model to predict the stability of the water-in-oil type emulsion and the size of the droplets in stable emulsions was developed. Using this model, the effects of various factors government the droplet size in the metal salt solution-kerosene-span 80 system for the preparation of Al2O3-ZrO2 composite powders were investigated. It was shown that the given emulsion systems were thermodynamically unstable in every case but could be kinetically meta stable. When radius ofthe droplet was below nm, the increase in entropy change due to the configurational contribution of small droplets dominated the total free energy change for emulsification. The optimum conditions under which smaller deoplet was obtained were proposed and the validity of the model was proved with diameters of the droplet and composite powders experimentally determined.

• BMB Reports
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• v.37 no.6
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• pp.657-662
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• 2004

Oligoribonucleotides containing 8-oxo-7,8-dihydroguanosine (8-oxoG) and 8-oxo-7,8-dihydro-2'-O-methylguanosine (8-oxoG-Me) were synthesized. The base pairing properties of 8-oxoG and 8-oxoG-Me in oligoribonucleotide in cDNA synthesis by reverse transcriptases were studied. dCMP was preferentially incorporated into the site opposite 8-oxoG or 8-oxoG-Me than into other dNMPs. TMP and dCMP were inserted preferentially into sites opposite 8-oxoG or 8-oxoG by reverse transcriptases. HIV-RT did not incorporate TMP, but RAV2-RT incorporated 50% more TMP than dCMP into the site opposite 8-oxoG. In the site opposite 8-oxoG-Me TMP was substantially incorporated by HIV-RT or RAV2-RT. Thermodynamic analysis of the DNA. RNA heteroduplex containing 8-oxoG revealed that 8-oxoG and 8-oxoG-Me formed base pairs with cytidine and thymidine with similar stability. The thermodynamic parameter (${\Delta}G^{\circ}$) demonstrated that the formation of duplexes between 8-oxoG or 8-oxoG-Me and cytidine or thymidine is more thermodynamically favorable than with adenosine and guanosine. However, differences in the melting temperature and ${\Delta}G^{\circ}$'s of 8-oxoG/dC and 8-oxoG/T were much smaller than between G/dC and G/T. CD spectra showed that DNA . RNA containing 8-oxoG or 8-oxoG-Me duplexes showed similarities between the A-type RNA and B-type DNA conformations.

• Corrosion Science and Technology
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• v.12 no.3
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• pp.132-141
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• 2013

This work is concerning a methodology of Ni-base superalloy development for a very high temperature gas-cooled reactor(VHTR) using design of experiments(DOE) and thermodynamic calculations. Total 32 sets of the Ni-base superalloys with various chemical compositions were formulated based on a fractional factorial design of DOE, and the thermodynamic stability of topologically close-packed(TCP) phases of those alloys was calculated by using the THERMO-CALC software. From the statistical evaluation of the effect of the chemical composition on the formation of TCP phase up to a temperature of 950 oC, which should be suppressed for prolonged service life when it used as the structural components of VHTR, 16 sets were selected for further calculation of the mechanical properties. Considering the yield and ultimate tensile strengths of the selected alloys estimated by using the JMATPRO software, the optimized chemical composition of the alloys for VHTR application, especially intermediate heat exchanger, was proposed for a succeeding experimental study.

• Polymer(Korea)
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• v.25 no.4
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• pp.536-544
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• 2001

We investigate, in the viewpoint of mathematical stability, the validity of the time-strain separability hypothesis employed in polymer viscoelasticity on the basis of experimental results. There have been suggested two distinct stability criteria such as Hadamard related to quick response and dissipative stability conditions, and in the limit of high deformation rate we have proved that separable constitutive equations are either Hadamard or dissipative unstable. The fact that the separability is not valid in the short time region in stress relaxation experiments exactly coincides with the results of our analysis. Therefore, since the application of the separability hypothesis incurs thermodynamic inconsistency as well as mathematical instability, such application should be avoided in the formulation of constitutive equations. In addition, careful attention should be paid to the limit of its validity even in experiments. It is also proved that there is neither theoretical nor physical validity of using the damping function.

• Archives of Pharmacal Research
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• v.15 no.4
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• pp.336-342
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• 1992

Ten [$Pd^{II}$(dicarboxylato)(1, 2-diaminocyclohexane)] complexes were prepared after the antitumor-active Pt(II)1, 2-diaminocyclohexane complexes as the cisplatin analogues of palladium series. They were characterized by means of elemental analysis, IR and NMR spectroscopy. As a result, the dicarboxylate ligands were conformed to be chelated with Pd(II) within the scope studied. The stability differences beween the dicarboxylato complexes according to the chelate ring size could not be differentiated due to generally lower thermodynamic stability of the dicarboxylato Pd(II) complexes.

• Proceedings of the Korean Vacuum Society Conference
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• 2003.08a
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• pp.125-125
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• 2003

• Proceedings of the Materials Research Society of Korea Conference
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• 1994.05a
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• pp.26-26
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• 1994