• 한국주조공학회지
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• 제33권5호
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• pp.215-225
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• 2013

The alloys required for fossil power plants are altered from stainless steel that has been used below $600^{\circ}C$ to Ni-based alloys that can operate at $700^{\circ}C$ for Hyper Super Critical (HSC) steam turbine. The IN740 alloy (Special Metals Co. USA) is proposed for improved rupture strength and corrosion resistance at high temperature. However, previous studies with experiments and simulations on stable phases at about $700^{\circ}C$ indicated the formation of the eta phase with the wasting of a gamma prime phase, which is the most important reinforced phase in precipitation hardened Ni alloys, and this resulted in the formation of precipitation free zones to decrease the strength. On the basis of thermodynamic calculation, the new Ni-based superalloy named LESS 1 (Low Eta Sigma Superalloy) was designed in this study to improve the strengthening effect and structure stability by depressing the formation of topologically close packed phases, especially sigma and eta phases at high temperature. A thermal exposure test was carried out to determine the microstructure stability of LESS 1 in comparison with IN740 at $800^{\circ}C$ for 300 hrs. The experimental results show that a needle-shaped eta phase was formed in the grin boundary and it grew to intragrain, and a precipitation free zone was also observed in IN740, but these defects were entirely controlled in LESS 1.

• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.798-804
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• 2014

We present calculations for diglycine - $(H_2O)_n$ (n = 0-3) to examine the effects of microsolvating water on the relative stability of the zwitterionic vs. canonical forms of the dipeptide. We calculate the structures, energies and Gibbs free energies of the conformers at wB97XD/6-311++G** and MP2/aug-cc-pvdz levels of theory level of theory. We predict that microsolvation by up to three water molecules does not give thermodynamic stability of the zwitterion relative to the canonical forms. Our calculations also suggest that zwitterionic diglycine - $(H_2O)_3$ is not stable kinetically in low temperature gas phase environment.

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1911-1916
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• 2004

The conformational preference of tetrahomodioxacalix[4]arenes with three different para substituents on the phenolic ring has been investigated by using ab initio molecular orbital theory (RHF/6-31$G^{\ast}$) and density functional theory (B3LYP/6-31$G^{\ast}$). The stability order is predicted to be cone > C-1,2-alternate > partial cone > 1,3-alternate > COC-1,2-alternate. The distorted cone conformation is found to be most stable in a gas phase and the calculated results are in agreement with the reported $^1$H NMR and X-ray experimental observations. The substitution of methylene with dimethyleneoxa bridges increases the size of the annulus of the molecule, its conformational mobility, and the number of hydrogen bonding patterns. The thermodynamic stability and the conformational characteristics of tetrahomodioxacalix[4]arenes are discussed in regards of the number of phenolic hydrogen bonding patterns and the polarity of a molecule. The substituent effects on the para position of the phenolic ring are also introduced.

• 자원리싸이클링
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• 제21권1호
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• pp.66-74
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• 2012

우라늄 및 희토류(RE: rare-earth) 산화물의 황화반응에 대한 $M-O_2-S_2$ 상태도 및 Gibbs 자유에너지 변화(${\Delta}G^{\circ}$)와 같은 열역학적 특성 자료를 비교, 분석하여 우라늄 및 회토류 산화물의 혼합상에서 황화반응에 의해 희토류산화물만 희토류황화물로의 선택적 반응이 가능한지를 조사하였다. 황화제로는 $CS_2$가 적합하였는데, $CS_2$는 다른 황화제보다 강한 황화재이며 반응온도를 낮출 수 있다. $CS_2$를 황화제로 이용하여 $U_2-O_2-S_2$ 및 $RE-O_2-S_2$의 상태도를 비교한 결과, $UO_2$은 반응하여 UOS로 전환되며 희토류산화물은 반응하여 희토류황화물이 되었다. 희토류산화물의 황화반응에 의한 ${\Delta}G^{\circ}$는 우라늄산화물의 ${\Delta}G^{\circ}$보다 낮았다. 따라서 희토류와 우라늄 산화물 혼합상은 $300{\sim}800^{\circ}C$에서의 황화반응 시에 평형상태에서 우라늄산황화물과 희토류황화물이 우선적으로 생성된다.

• 한국주조공학회지
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• 제29권4호
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• pp.181-186
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• 2009

The interrelationship between new parameter ${\sigma}$ and maximum diameter $D_{max}$ is elaborated and discussed in comparison with four other glass forming ability (GFA) parameters, i.e. (1) super-cooled liquid region ${\Delta}T_x (=T_x - T_g)$, (2) reduced glass transition temperature $T_{rg} (=T_g/T_l)$, (3) K parameter $K (=[T_x-T_g]/[T_l -T_x])$, and (4) gamma parameter ${\gamma}(=[T_x]/[T_l+T_g])$ in Ca-based bulk metallic glass (BMG) systems. The ${\sigma}$ parameter, defined as ${\Delta}T^*{\times}P^'$, has a far better correlation with $D_{max}$ than the GFA parameters suggested so far, clearly indicating that the liquid phase stability and atomic size mismatch dominantly affect the GFA of Ca-based BMGs. Thus, it can be understood that the GFA of BMGs can be properly described by considering structural aspects for glass formation as well as thermodynamic and kinetic aspects for glass formation.

• Journal of Pharmaceutical Investigation
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• 제34권6호
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• pp.443-452
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• 2004

Habit is the description of the outer appearance of a crystal. If the environment of a growing crystal affects its external shape without changing its internal structure, a different habit results. Crystal habit and the internal structure of a drug can affect bulk and physicochemical properties, which range from flowability to chemical stability. A polymorph is a solid crystalline phase of a given compound resulting from the possibility of at least two different arrangements of the molecules of that compound in the solid state. Chemical stability and solubility changes due to polymorphism can have an impact on a drug's bioavailability and its development program. During crystallization from a solution, crystals separating may consist of a pure component or be a molecular compound. Solvates are molecular complexes that have incorporated the crystallizing solvent molecule in their lattice. When the solvent incorporated in the solvate is water, it is called a hydrate. To distinguish solvates from polymorphs, which are not molecular compounds, the term pseudopolymorph is used. Identification of possible hydrate compounds is important since their aqueous solubilities can be significantly less than their anhydrous forms. Conversion of an anhydrous compound to a hydrate within the dosage form may reduce the dissolution rate and extent of drug absorption. An amorphous solid may be treated as a supercooled liquid in which the arrangement of molecules is random. Amorphous solids lack the three-dimensional long-range order found in crystalline solids. Since amorphous forms are usually of higher thermodynamic energy than corresponding crystalline forms, solubilities as well as dissolution rates are generally greater. A study on crystal form includes characterization of (l)crystal habit, (2)polymorphism, (3)pseudopolymorphism, (4)amorphous solid.

• Korean Chemical Engineering Research
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• 제47권6호
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• pp.715-719
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• 2009

본 연구에서는 DNA 정보를 상변화 물질의 전기저항 변화특성으로 검출할 수 있는 상변화 전극 기판을 개발하였다. 이를 위해 반도체 공정에서 사용하는 Al을 사용하여 전극 기판을 제작하였다. 하지만 주사전자현미경을 이용하여 Al 전극의 단면 상태를 확인해 본 결과 PETEOS(plasma enhanced tetraethyoxysilane) 내에서 보이드(void)가 발생하여 후속공정인 에치백과 세정공정 분위기에 과도하게 노출되어 심하게 손상되어 전극과 PETEOS 사이에 홀(hole)로 변형된다. 이 문제점을 해결하기 위하여 에치백 및 세정 공정을 진행하지 않으면서 $Ge_2Sb_2Te_5$(GST) 박막의 단차피복성(stepcoverage)을 좋게 할 수 있고, 열역학적으로 GST 박막과의 반응성을 고려했을 때 안정적이면서 비저항이 낮은 TiN 재료를 사용하여 상변화 전극 기판을 제작하였다. 주사전자현미경을 통하여 전극의 단면의 상태를 관찰하였으며 TiN 전극과 GST 박막이 정상적으로 연결되어 있는 것을 확인하였다. 또한 저항측정 장비를 사용하여 TiN 상변화 전극 기판 위에 증착된 GST의 비정질과 결정질의 저항을 측정하였고, GST의 비정질과 결정질저항의 차이는 약 1,000배 정도로 신호를 검출하는데 충분함을 확인하였다.

• 한국응용약물학회:학술대회논문집
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• 한국응용약물학회 1997년도 춘계학술대회
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• pp.116-116
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• 1997

Complex formation of practically insoluble dexamethasone dipropionate (DDP) with ${\beta}$-cyclodextrin (${\beta}$-CD), dimethyl-${\beta}$-cyclodextrin (DMCD), trimethyl-${\beta}$-cyclodextrin (TMCD), 2-hydroxypropyl-${\beta}$-cyclodextrin (HPCD) and sulfobutyl ether ${\beta}$-cyclodextrin (SBCD) in water was investigated by solubility method at various temperatures. Water solubility of DDP was found to be 1.78 $\mu\textrm{g}$/$m\ell$ at 37$^{\circ}C$. Propylene glycol (PG)-water cosolvent increased the solubility of DDP, but the solubilization was not sufficient (8.93 $\mu\textrm{g}$/$m\ell$ in 20% PG). The addition of CD markedly increased the solubility of DDP in water, and A$\sub$L/ type phase solubility diagrams were obtained with ${\beta}$-CD, TMCD, HPCD and SBCD, where the apparent stability constants of the soluble complexes at 25$^{\circ}C$ were determined to be 1388, 216, 1054, and 1992 M$\^$-1/, respectively. However, DMCD remarkably increased the solubility of DDP, and showed an A$\sub$P/ type diagram, suggesting that DMCD forms a soluble complex of high order with DDP. The stability constant for the DDP-DMCD complex at 25$^{\circ}C$ was determined to be 19132 M$\^$-1/. The thermodynamic parameters were calculated for the inclusion complex formation in aqueous solution. CD (1${\times}$10$\^$-2/M) remarkably decreased the partition coefficients of DDP between isopropyl myristate/water in the order of TMCD < ${\beta}$-CD < HPCD < SBCD < DMCD, and in squalane/water system in the order of HPCD < TMCD < ${\beta}$-CD < DMCD < DMCD $\leq$ SBCD. This finding represents that, in a o/w type cream, cyclodextrin complexation with DDP may result in high concentration of DDP in aqueous phase. The permeation of DDP through a cellophane membrane was highly suppressed by the addition of CD, and the degree of suppression was different among CDs, indicating that CD may control the skin permeation of DDP. The dissolution rates of solid dispersions with CDs were much faster than those of drugs alone and corresponding physical mixtures. All DDP-CD solid dispersions exceeded the equilibrium solubility. Consequently these results suggest that complex formation of DDP with CDs may provide useful means to markedly enhance the solubility, and CDs are useful in the semi-solid preparations such as creams and gels for topical application.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2009년도 하계학술대회 논문집
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• pp.331-331
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• 2009

Hafnium oxide ($HfO_2$) attracted by one of the potential candidates for the replacement of si-based oxides. For applications of the high-k gate dielectric material, high thermodynamic stability and low interface-trap density are required. Furthermore, the amorphous film structure would be more effective to reduce the leakage current. To search the gate oxide materials, metal-insulator-metal (MIM) capacitors was fabricated by pulsed laser deposition (PLD) on indium tin oxide (ITO) coated glass with different oxygen pressures (30 and 50 mTorr) at room temperature, and they were deposited by Au/Ti metal as the top electrode patterned by conventional photolithography with an area of $3.14\times10^{-4}\;cm^2$. The results of XRD patterns indicate that all films have amorphous phase. Field emission scanning electron microscopy (FE-SEM) images show that the thickness of the $HfO_2$ films is typical 50 nm, and the grain size of the $HfO_2$ films increases as the oxygen pressure increases. The capacitance and leakage current of films were measured by a Agilent 4284A LCR meter and Keithley 4200 semiconductor parameter analyzer, respectively. Capacitance-voltage characteristics show that the capacitance at 1 MHz are 150 and 58 nF, and leakage current density of films indicate $7.8\times10^{-4}$ and $1.6\times10^{-3}\;A/cm^2$ grown at 30 and 50 mTorr, respectively. The optical properties of the $HfO_2$ films were demonstrated by UV-VIS spectrophotometer (Scinco, S-3100) having the wavelength from 190 to 900 nm. Because films show high transmittance (around 85 %), they are suitable as transparent devices.

• 한국광물학회지
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• 제5권1호
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• pp.6-13
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• 1992

열수변질작용동안에 수반되는 광물간의 열역학적인 반응관계를 통해 325${\circ}C$와 1바에서 광물의 상 안정다이아그램을 작성하였다. 홍주석과 공생관계에 있는 일라이트를 백운모와 엽납석 두가지로 이루어지는 이성분계의 이상적 혼합모델을 가정하여, 화학분석차로부터 생성자유에너지를 계산하였다. 구조화학식이 $K_{0.86}Al_{2.93}Si_{3.03}O_{10}(OH)_2$인 일라이트의 생성작유에너지는 위 조건에서 -1147.727 kcal/mole이다. 일라이트의 안정영역은 이상적 백운모 단성분보다는 훨씬 좁게 나타나며, 시리카의 활동도가 백운모보다는 낮다. 일라이트는 엽납석이 분해되는 동안에 홍주석이 수화되어 형성된 것으로 홍주석의 가장자리나 균열을 따라 일라이트의 형성이 우세하게 일어났다.