• Korean Journal of Materials Research
• /
• v.8 no.8
• /
• pp.678-684
• /
• 1998

By means of constant- pressure molecular dynamics simulations, we studied the liquid- glass- crystalline transition of a system composed of Lennard- Jones particles with periodic boundary conditions. Atomic volume and enthalpy were calculated as functions of temperature during heating and cooling processes. The Wendt- Abraham ratio derived from radial distribution function and the angular distribution function characterizing short range order were analyzed to distinguish between liquid, glass and crystalline states. A liquid phase resulting from a slow heating of an initial fee crystal amorphized on fast quench, but it crystallized on slow quench. When slowly heated, the amorphous phase from fast quench crystallized into an fee structure. A system with free surface was shown to melt from the surface inward at a lower temperature than bulk system and to have a strong tendency for crystallization even during a fast quench from a liquid state.

• Korean Journal of Metals and Materials
• /
• v.49 no.8
• /
• pp.596-600
• /
• 2011

Thermal degradation behavior of a $WO_3-TiO_2$ monolithic catalyst was investigated in terms of structural, morphological, and physico-chemical analyses. The catalyst with 4 wt.% $WO_3$ contents were prepared by a wet-impregnation method, and a durability test of the catalysts were performed in a temperature range between $400^{\circ}C$ and $800^{\circ}C$ for 3 h. An increase of thermal stress decreased the specific surface area, which was caused by grain growth and agglomeration of the catalyst particles. The phase transition from anatase to rutile occurred at around $800^{\circ}C$ and a decrease in the Brønsted acid sites was confirmed by structural analysis and physico-chemical analysis. A change in Brønsted acidity can affect to the catalytic efficiency; therefore, the thermal degradation behavior of the $WO_3-TiO_2$ catalyst could be explained by the transition to a stable rutile phase of $TiO_2$ and the decrease of specific surface area in the SCR catalyst.

• Journal of the Korean institute of surface engineering
• /
• v.54 no.4
• /
• pp.178-183
• /
• 2021

The temperature and frequency dependence of the dielectric constant of the BaTiO₃ substituted with two types of donor dopants, Nb⁵⁺ and Ta⁵⁺, respectively, were compared and analyzed. Dielectric specimens of four specific compositions, Ba_0.95Nb_0.05TiO₃, Ba_0.90Nb_0.10TiO₃, Ba_0.95Ta_0.05TiO₃, and Ba_0.90Ta_0.010TiO₃ were prepared by calcining at 1100 ℃ and sintering at 1300 ℃ to have a perovskite structure to measure capacitance. XRD and SEM analysis were used to observe the structure, with particular focus on the integration into the Nb⁵⁺ and Ta⁵⁺ substituted BaTiO₃ crystal lattice. X-ray diffraction peaks in the (200) and (002) planes were observed between 45.10° and 45.45° of the BaTiO₃ solid solution substituted with different fractions of Nb⁵⁺ and Ta⁵⁺. The dielectric properties were analyzed and the relationship between the properties and structure of the substituted BaTiO₃ was established. The fine particles and high density of the substituted BaTiO₃ were maintained like pure BaTiO₃, and in particular, a shift toward the low temperature side of the phase transition temperature range was clearly found, unlike pure BaTiO₃. In addition, the phase transition at a temperature higher than the Curie temperature relatively satisfies the modified Curie-Weiss law.

• 한국전기화학회:학술대회논문집
• /
• 2002.11a
• /
• pp.57-65
• /
• 2002

The presence of tetragonal phase at the surface of $LiMn_2O_4$ pinicle due to a Jahn-Teller offset was previously reported to be one of the causes for capacity fading observed during cycling of $Li//Li_xMn_2O_4$ in 4V range. Further, it is reported that a Jahn-Teller effect in 4V range may be suppressed by substitution of Mn ions with Li ions or other transition metal ions. However, the direct evidence of the suppression of a Jahn-Teller effect in 4V range by substitution of Mn ions with other metal ions has not been reported. The dissolution and formation of surface film at the surface of $LiMn_2O_4$ electrodes also reportedly affect the capacity fading or rate capability. This study reports on the evidence of the onset and suppression of a Jahn-Teller effect in 4V range and the dissolution and formation of surface film at the surface of $LiMn_2O_4$ thin film electrodes using in situ bending beam method (BBM) in situ electrochemical quartz crystal microbalance (EQCM).

• Journal of the Korean Society of Visualization
• /
• v.13 no.1
• /
• pp.49-53
• /
• 2015

Recently, researches for droplet impact phenomena have been faced a new phase in the direction of studying the effect of complex external conditions (e.g. wettability, temperature, morphology, electric field, etc.) for depth understanding and precise controlling in various applications. Hence, here we investigated the electrified droplet impact phenomena, because there were few quantitative researches for electrified droplet impact when we considering many real applications such as electrospray, electrohydrodynamic (EHD) jet printing. To observe interaction effect of surface charge between substrate and droplet simultaneously, micro-droplets with various Reynolds number (Re) and Weber number (We) were dripped on super-hydrophobic surface with existence and nonexistence of electrical surface charge. It shows three kinds of impact behaviors, fully bouncing, partial bouncing, and splashing with different We. Also, charged droplet bounced higher on electrically charged surface than on non-charged surface. Additionally, transition regions of three impact behaviors were classified quantitatively with water hammer pressure value, which means instant pressure inside droplet at the impact moment.

• Journal of the Korean Electrochemical Society
• /
• v.2 no.4
• /
• pp.213-217
• /
• 1999

The electrochemical characteristics of two distinct adsorption sites of H at the polycrystalline Pt/0.2 M LiOH aqueous electrolyte interface have been studied using the phase-shift method. At the forward and backward scans, the under-potentially deposited H (WD H) peak occurs on the cyclic voltammogram. The transition region on the phase-shift profile or the Langmuir adsorption isotherm occurs at ca. -0.66 to -0.96 V vs. SCE. At the transition region (ca. -0.66 to -0.96 V vs. SCE), the equilibrium constant (K) for H adsorption transits from 18.5 to $4.0\times10^{-5}$ and vice versa. Similarly, the standard free energy $({\Delta}G_{ads})$ of H adsorption transits from -7.2 to 25.1kJ/mol and vice versa. The under and over-potentially deposited H (UPD H and OPD H) on the poly-Pt surface act as two distinguishable electroadsorbed H species. An exothermic reaction occurs at the UPD H range. Both the UPD H peak and the transition region are attributed to the two distinct adsorption sites of the UPD H and OPD H on the poly-Pt surface.

• Korean Chemical Engineering Research
• /
• v.56 no.2
• /
• pp.261-268
• /
• 2018

To prepare mesoporous $TiO_2$ ($meso-TiO_2$) with anatase and rutile crystal structures, hydrothermal and template synthesis were used. $Meso-TiO_2$ with anatase structure was obtained by hydrothermal synthesis. The crystal structure of $meso-TiO_2$ by hydrothermal synthesis converted from anatase to rutile by simple heating at $600^{\circ}C$ and above. However, their mesopore structure collapsed due to phase transition. To prepare $meso-TiO_2$ with rutile structure, template synthesis method was applied using mesoporous silica KIT-6 as a template. Once we incorporated anatase $TiO_2$ inside mesopores of silica, the phase transition temperature of $TiO_2$ confined inside KIT-6 was much higher ($900^{\circ}C$) than that of free-standing $TiO_2$ ($600^{\circ}C$). The suppression of $TiO_2$ phase transition inside mesopores of KIT-6 is closely related with the interaction between $TiO_2$ surface and silica walls in KIT-6 because oxygen vacancy in $TiO_2$ is regarded as the starting point for phase transition. After removal of silica template by NaOH solution washing, $meso-TiO_2$ with mixed phase between anatase and rutile was obtained.

• Journal of the Korean Crystal Growth and Crystal Technology
• /
• v.13 no.1
• /
• pp.24-30
• /
• 2003

The preparation of $PbTiO_3$ powder was carried out using the oxide starting material by hydrothermal method. The powder of a crystalline phase with perovskite structure was synthesized. The optimum conditions for the preparation of powder were as follows; hydrothermal solvent; 8M-KOH or 8M-NaOH, reaction temperature; 250~$270^{\circ}C$, run time; 10 h. The ,shape of synthesized powders were well developed crystalline faces with specific surface area of about 2.3 $\textrm m^2$/g in KOH solution and about 5.0 $\textrm m^2$/g in NaOH solution. The cell parameters of powder were a = 3.90$\AA$, c = 4.14 $\AA$ and cell volume was 57.30 $\AA^3$. The cell ratio (c/a) of powder was the same as the theoretical ratio with c/a = 1.06 and the phase transition temperature(Tc) of the powders was about $470^{\circ}C$.

• Bulletin of the Korean Chemical Society
• /
• v.3 no.2
• /
• pp.37-44
• /
• 1982

In this work we have studied the multilayer stepwise adsorption of gases on solid adsorbents based on the previously developed theory. It is shown that stepwise adsorption isotherms emerge from our theory if an ad hoc adsorption regarding the degree of occupation for each successive layer is abolished and the effect of lateral intermolecular interactions among adsorbate molecules is included. In addition to these the effect of vertical interactions has also been taken into consideration. It seems that the vertical interaction plays a role in deciding the shape and the position of steps in resulting isotherms. It is evident from this research that it is the lateral interaction that is responsible for stepwise adsorption as long as the adsorbent surface is uniform and temperature is sufficiently low.

• Bulletin of the Korean Chemical Society
• /
• v.24 no.3
• /
• pp.377-383
• /
• 2003

Physicochemical properties of a series of PC monolayers with different alkyl chains (C24, C20, C16, and C8), at the air/water interface were investigated. The surface pressure is influenced mainly by the hydrophobicity of the PCs, which is confirmed by the curve shape and the on-set value of π-A isotherms at the air/water interface by increasing the number of alkyl chain. The on-set values of surface pressure were 125 Ų/molecule for DOPC(C8), 87 Ų/molecule for DPPC(C16), 75 Ų/molecule for DAPC(C20), and 55 Ų/molecule for DLPC(C24), respectively. The orientations of alkyl chains at the air/water interface are closely connected with the rigidity of the monolayers, and it was confirmed by the tendency of monolayer thickness in ellipsometry data. The temperature dependence of a series of PCs shows that the surface pressure decreases by increasing temperature, because the longer the alkyl chain length, the larger the hydrophobic interaction in surface pressure. The temperature effects and the conformational changes of unsaturated and saturated PCs were confirmed by the computer simulation study of the cis-trans transition with POPC and DPPC(C16). The cistrans conformational energy difference of POPC is 62.06 kcal/mol and that of DPPC(C16) is 6.75 kcal/mol. Due to the high conformational energy barrier of POPC, phase transition of POPC is limited in comparison with DPPC(C16).