• 설비공학논문집
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• 제19권12호
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• pp.883-888
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• 2007

As a starting point of investigating what molecular dynamic simulations can reveal about the nature of atomic level of heating and cooling process, argon described by the LJ potential is considered. Stepwise heating and cooling of constant rates are simulated in the NPT (constant number, pressure and temperature) ensemble. Hysteresis is found due to the superheating and supercooling. Drastic change of volume and energy is involved with phase change, but the melting point can not be obtained by simply observing the changes of these quantities. Since liquid and solid phases can co-exist at the same temperature, Gibbs free energy should be calculated to find the temperature where the Gibbs free energy of liquid is equal to that of the solid since the equilibrium state is the state of minimum Gibbs free energy. The obtained melting temperature, $T^*=0.685$, is close to that of the experiment with only 2% error.

• The Korean Journal of Ceramics
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• 제4권3호
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• pp.204-206
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• 1998

The Gibbs free energy of formation of $BaThO_3$ from elemental oxides has been measured at temperatures between 853 and 903 K using a $CaF_2$ solid electrolyte galvanic cell. The galvanic cell consisted of Pt, $O_2, CaO+CaF_2 \parallel CaF_2 \parallelBaThO_3+ThO_2+BaF_2, O_2$, Pt EMF gave the standard Gibbs free energy for the reaction $CaF_2+BaThO_3=CaO+BaF_2+ThO_3$ as $\DeltaG^o$,/TEX>=124111.031-117.597 T(J/mol).

• Nuclear Engineering and Technology
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• 제45권1호
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• pp.107-114
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• 2013

It is required that the pH of the sump solution should be above 7.0 to retain iodine in a liquid phase and be within the material compatibility constraints under LOCA condition of PWR. The pH of the sump solution can be determined by conventional chemical equilibrium constants or by the minimization of Gibbs free energy. The latter method developed as a computer code called SOLGASMIX-PV is more convenient than the former since various chemical components can be easily treated under LOCA conditions. In this study, SOLGASMIX-PV code was modified to accommodate the acidic and basic materials produced by radiolysis reactions and to calculate the pH of the sump solution. When the computed pH was compared with measured by the ORNL experiment to verify the reliability of the modified code, the error between two values was within 0.3 pH. Finally, two cases of calculation were performed for the SKN 3&4 and UCN 1&2. As results, pH of the sump solution for the SKN 3&4 was between 7.02 and 7.45, and for the UCN 1&2 plant between 8.07 and 9.41. Furthermore, it was found that the radiolysis reactions have insignificant effects on pH because the relative concentrations of HCl, $HNO_3$, and Cs are very low.

• Bulletin of the Korean Chemical Society
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• 제22권1호
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• pp.53-58
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• 2001

Sulfonated poly(phenylene sulfide) (SPPS) polymers were prepared by sulfonation of poly[methyl[4-(phenylthio) phenyl]sulfonium trifluoromethanesulfonate] (PPST) with fumic sulfonic acid (10% $SO_3-H_2SO_4$) and demethylation with aqueous NaOH solution. The equilibrium constants of ion exchange reactions between alkali metal cations ($Li^+,\;Na^+,\;and\;K^+$) and SPPS ion exchanger in organic solvents such as tetrahydrofuran (THF) and dioxane were measured. The equilibrium constants of ion exchange reactions increased as the polarity of the solvent increased, and the reaction temperature decreased. The equilibrium constants of the ion exchange reaction ($K_{eq}$) also increased in the order of $Li^+,\;Na^+,\;and\;K^+$. To elucidate the spontaneity of the exchange reaction in organic solvents, the enthalpy, entropy, and Gibbs free energy were calculated. The enthalpy of reaction ranged from -0.88 to -1.33 kcal/mol, entropy ranged from 1.42 to 4.41 cal/Kmol, and Gibbs free energy ranged from -1.03 to -2.55 kcal/mol. Therefore, the exchange reactions were spontaneous because the Gibbs free energies were negative. The SPPS ion exchanger and alkali metal ion bounding each other produced good ion exchange capability in organic solvents.

• Bulletin of the Korean Chemical Society
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• 제20권3호
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• pp.345-351
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• 1999

The structures, the energetics, and the spectra of K+(H2O)3 have been studied at HF and MP2 levels with the basis set of triple-zeta plus two sets of polarization functions (TZ2P) for water molecules. Two structures considered are 3+0 (D3), and 2+1 (C2v). The 2+1 (C2v) has two hydrogen bonds between the primary hydration and the secondary hydration shell water molecules. They have similar binding energy and enthalpy. The most stable conformation of K+(H2O)3 is entropy driven as shown in Na+(H2O)5 and in Na+(H2O)6 cases. The 3+0 (D3) conformation is the most stable at 298 K and at 1 atm, based on Gibbs free energy changes (ΔGr). The thermal contributions to the enthalpy and the Gibbs free energy are corrected for the low frequency modes. The corrected ΔGr is in good agreement with the experimental value. Vibrational frequencies of two conformations are revealed as their characteristics.

• 한국응용과학기술학회지
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• 제36권4호
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• pp.1143-1152
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• 2019

양이온성 계면활성제 (DTAB, TTAB 및 CTAB)에 의한 아닐린의 가용화현상을 연구하기 위하여 UV-Vis법을 이용하여 가용화상수(K_s)와 열역학 함수들을 계산하고 비교하였다. 그리고 이온염과 유기물의 첨가가 가용화상수에 어떠한 영향을 미치는지를 조사하였다. 또한 온도변화에 따른 K_s값의 변화를 계면활성제 종류별로 비교하고 분석하였으며, 가용화상수로부터 구한 여러 열역학적 함수를 비교하고 검토함으로써 아닐린의 가용화현상을 미시적으로 분석하고 해석하고자 하였다. 그 결과 양이온성 계면활성제에 의한 아닐린의 가용화현상에 대한 Gibbs 자유에너지와 엔탈피 변화 값은 모두 음의 값을 그리고 엔트로피 변화값은 모두 양의 값을 나타내었다. 가용화상수 값은 온도가 증가함에 따라 감소하고 계면활성제의 탄소사슬의 길이가 증가할수록 증가하였다. 이온염의 농도가 증가함에 따라 가용화에 대한 Gibbs 자유에너지값은 증가하다가 감소하는 경향을 보였다. 그리고 n-부탄올의 농도가 증가함에 따라 Gibbs 자유에너지는 계속 증가하는 경향을 보였다.

• 한국항해항만학회:학술대회논문집
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• 한국항해항만학회 2000년도 추계학술대회논문집
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• pp.104-105
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• 2000

High quality BSCCO thin films have been fabricated by means of an ion beam sputtering at various substrate temperatures, T$_{sub}$, and ozone gas pressures, PO$_3$. The correlation diagrams of the BSCCO phases appeared against T$_{sub}$ and PO$_3$are established in the 2212 and 2223 compositional films. In spite of 2212 compositional sputtering, Bi2201 and Bi2223 phases as well as Bi2212 one come out as stable phases depending on T$_{sub}$ and PO$_3$. From these results, the thermodynamic evaluations of ΔH and ΔS which are related with Gibbs'free energy change for single Bi2212 or Bi2223 phase are performed.ormed.i2212 or Bi2223 phase are performed.

• 제어로봇시스템학회논문지
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• 제4권4호
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• pp.543-550
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• 1998

From the power plant in a steel plant, environment pollutants such as $SO_x$, $NO_x$, CO and $CO_2$ are emitted by combustion reactions of the fuels which are by-product gases, oil and liquefied natural gas(LNG). To reduce the amounts of the pollutants, it is important to build a predictive model for the emission of the pollutants. In this paper, model that predict the amounts of generated pollutants for the used fuel is developed by using Gibbs free energy minimization method[1] with the temperature correction technique. For some data set, the calculation results from this model are compared with the real emission amounts of $SO_x$, $NO_x$, and the result of the calculation by both ASPEN PLUS which is a commercial simulation software. This model shows good results and can be applied to other power plants.

• 한국공작기계학회:학술대회논문집
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• 한국공작기계학회 2004년도 추계학술대회 논문집
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• pp.134-138
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• 2004

The discrepancies between theoretical values and measured data of PEFC(Proton Exchange Fuel Cell) is carried out for the machine tool power generation. Rudimental approach of theoretical fuel cell open circuit potential using Gibbs free energy is employed for the examination of PEFC module. The stack temperature, stack voltage and stack current are measured during the operation of PEFC module. It is found that stack voltage and current values show the pronounced discrepancy with the results calculated by Gibbs free energy approach. It is analysed that the discrepancy is due to activation polarization, concentration overvoltage and ohmic overvoltage.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2001년도 추계학술대회 논문집 Vol.14 No.1
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• pp.304-307
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• 2001

High quality BSCCO thin films have been fabricated by means of an ion beam sputtering at various substrate temperatures, $T_{sub}$, and ozone gas pressures, $PO_3$. The correlation diagrams of the BSCCO phases appeared against $T_{sub}$ and $PO_3$ are established in the 2212 and 2223 compositional films. In spite of 2212 compositional sputtering, Bi220l and Bi2223 phases as well as Bi2212 one come out as stable phases depending on $T_{sub}$ and $PO_3$. From these results, the thermodynamic evaluations of ${\Delta}H$ and ${\Delta}S$ S, which are related with Gibbs' free energy change for single Bi2212 or Bi2223 phase are performed.