• Bulletin of the Korean Chemical Society
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• v.34 no.9
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• pp.2737-2740
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• 2013

The layered $KTiNbO_5$ was successfully synthesized with titanium(IV) isopropoxide and niobium oxalate by a novel polymerized complex (PC) method. The morphology and structure of the as-prepared sample was characterized by means of High-Resolution Transmission Electron Microscope, powder X-ray diffraction, and Laser Raman Spectroscopy. The spectral response characteristic was recorded by using UV-vis Diffuse Reflectance Spectroscopy. Results show that $KTiNbO_5$ as-prepared by PC method presents an uniform morphology of nano-particles, the mean particle sizes is ca. 28 nm corresponding to the (002), and the crystal structure can be well indexed to the orthorhombic phase. The sample as-prepared by PC method has higher band gap energy than that of the sample prepared by a solid-state reaction method due to the quantum size effect.

• Bulletin of the Korean Chemical Society
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• v.34 no.7
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• pp.2093-2098
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• 2013

Density functional theory (DFT) was used to determine the ground state geometries of indigo and new design dyes (IM-Dye-1 IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. All the calculations were performed in both gas and solvent phase. The LUMO energies of all the dyes were above the conduction band of $TiO_2$, while the HOMOs were below the redox couple (except IM-Dye-3). The HOMO-LUMO energy gaps of new design dyes were smaller as compared to indigo. All new design dyes were strongly red shifted as compared to indigo. The improved light harvesting efficiency (LHE) and free energy change of electron injection ${\Delta}G^{inject}$ of new designed sensitizers revealed that these materials would be excellent sensitizers. The broken coplanarity between the benzene near anchoring group having LUMO and the last benzene attached to TPA unit in all new design dyes consequently would hamper the recombination reaction. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.85.2-85.2
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• 2016

With the advent of ultra-short high-intense XFEL (X-ray Free Electron Laser), time-resolved dynamics has become of great importance in exploring femtosecond real-world phenomena of nanoscience and biology. These include studying the response of materials to femtosecond laser excitation and investigating the interaction of XFEL itself with condensed matter. A variety of dynamic phenomena have been investigated such as radiation damage, ultrafast melting process, non-equilibrium phase transitions caused by orbital-lattice-spin couplings. As far as bulk materials are concerned, the sample size has no effect on the following dynamic process. As a result, imaging information is not required by and large. If the sample size is of tens of nanometers, however, sample starts to experience quantum confinement effect which, in turn, affects the following dynamic process. Therefore, to understand the fundamental dynamic phenomena in nano-science, time-resolved imaging information is essential. In this talk, we will briefly introduce scientific highlights achieved in XFEL-based dynamics. In case of bio-imaging, recent scientific topics will be mentioned as well. Finally, we will aim to present feasible topics in ultrafast time-resolved imaging and to discuss the future plan of CXI beamline at PAL-XFEL.

• Journal of Microbiology and Biotechnology
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• v.16 no.12
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• pp.1947-1953
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• 2006

There have been a number of studies of methods for recycling animal wastewater to provide new bioresources. In the present work, a marine algal culture medium, designated KEP II, was prepared by adding swine waste (3% v/v) fermented by soil bacteria to a dilution of f/2 culture medium (CT). When Phaeodactylum tricornutum was grown in batch culture in KEP II, the cells lasted long at the exponential phase producing the specific growth rate and biomass; the production of total amino acids and secondary metabolites rose up to 5-fold. It also substantially enhanced the maximum quantum yield of photo system (PS) II of P. tricornutum, greatly increased the level of thylakoid membranes containing PS, and stimulated the production of pyrenoids, including enzymes for $CO_2$ fixation in chloroplasts. KEP II should improve the cost efficiency of industrial mass batch cultures and the value of microalgae for long-term preservation of fresh aquaculture feed as well as production of anticancer and antioxidant agents. Specifically, a low-cost medium for growing the diatoms of aquaculture feed will be economically advantageous.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.1973-1976
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• 2008

Electronic photodepletion spectrum of dibenzo-18-crown-6 with a potassium ion ($K^+$-DB18C6) was obtained in the gas phase using electrospray ionization and quadrupole ion-trap reflectron time-of-flight mass spectrometry. The spectrum exhibited rather a broad absorption band at 36350 $cm^{-1}$, which was tentatively assigned as the origin of the S1 band. The photodepletion spectrum of $Cs^+$-DB18C6 was also obtained to elaborate the effects of metal cations on electronic and geometric structures of metal cation-DB18C6 complexes. We found that the S1 band of $Cs^+$-DB18C6 was red-shifted by 180 $cm^{-1}$ from that of $K^+$-DB18C6. With the results of quantum theoretical calculations using the density functional theory, we suggested that the red-shift arose mainly from weaker binding of $Cs^+$ to DB18C6 than that of K+, which resulted from a larger size of $Cs^+$ than that of the cavity in DB18C6.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2175-2179
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• 2010

Quantum mechanical properties of unsymmetrical and unfunctionalized trans-stilbene derivatives 1-3, which had been prepared by solid-phase parallel syntheses, were characterized using mPW1PW91/6-311G(d,p) (hybrid HF-DF) calculations. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of sixteen different structures from three different groups were analyzed. The energy differences between the HOMOs and LUMOs of the various unsymmetrical trans-stilbenes are in accord with the maximum absorption peaks of the experimental UV spectra of 1-3. The calculated normal vibrational modes of 21 were comparable with its experimental IR spectrum. The $\pi$-conjugation in the para-connected biphenyl group of 2 is better than the one in the metaconnected biphenyl group on the shorter side of 3.

• Korean Journal of Materials Research
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• v.30 no.10
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• pp.515-521
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• 2020

Organic-inorganic hybrid perovskite nanocrystals have attracted a lot of attention owing to their excellent optical properties such as high absorption coefficient, high diffusion length, and photoluminescence quantum yield in optoelectronic applications. Despite the many advantages of optoelectronic materials, understanding on how these materials interact with their environments is still lacking. In this study, the fluorescence properties of methylammonium lead bromide (CH₃NH₃PbBr₃, MAPbBr₃) nanoparticles are investigated for the detection of volatile organic compounds (VOCs) and aliphatic amines (monoethylamine, diethylamine, and trimethylamine). In particular, colloidal MAPbBr₃ nanoparticles demonstrate a high selectivity in response to diethylamine, in which a significant photoluminescence (PL) quenching (~ 100 %) is observed at a concentration of 100 ppm. This selectivity to the aliphatic amines may originate from the relative size of the amine molecules that must be accommodated in the perovskite crystals structure with a narrow range of tolerance factor. Sensitive PL response of MAPbBr₃ nanocrystals suggests a simple and effective strategy for colorimetric and fluorescence sensing of aliphatic amines in organic solution phase.

• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3618-3624
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• 2012

Photodissociation dynamics of propiolic acid ($HC{\equiv}C-COOH$) at 212 nm in the gas phase was investigated by measuring rotationally resolved laser-induced fluorescence spectra of OH ($^2{\Pi}$) radicals exclusively produced in the ground electronic state. From the spectra, internal energies of OH and total translational energy of products were determined. The electronic transition at 212 nm responsible for OH dissociation was assigned as the ${\pi}_{C{\equiv}C}{\rightarrow}{\pi}^*{_{C=O}}$ transition by time-dependent density functional theory calculations. Potential energy surfaces of both the ground and electronically excited states were obtained employing quantum chemical calculations. It was suggested that the dissociation of OH from propiolic acid excited at 212 nm should take place along the $S_1/T_1$ potential energy surfaces after internal conversion and/or intersystem crossing from the initially populated $S_2$ state based upon the potential energy calculations and model calculations for energy partitioning of the available energy among products.

• Korean Journal of Materials Research
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• v.16 no.11
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• pp.663-667
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• 2006

CTAB(cetyltrimethylammonium bromide)-capped CdSe nanoparticles were prepared by using a 4 : 1(v/v) distilled water-isopropyl alcohol mixture. The cadmium chloride and sodium selenosulfate were used as the cadmium and selenium source. By the analysis of XRD and XPS, the resultant particle was confirmed to be cubic CdSe phase. TEM image showed CdSe nanoparticles with empty core. The CTAB-capped sample showed an maximum absorption at 418nm, blue-shifting compared with bulk CdSe, which indicated stronger quantum confinement effect compared with uncapped sample. From FT-IR analysis, it was found that the presence of the new peaks in the $850{\sim}1250cm^{-1}$ range indicated the existence of chemical bonding between CTAB and surface of CdSe nanoparticles. Also TG analysis indicated that there were two weight-loss steps for the CTAB-capped CdSe nanoparticles. It was suggested that CTAB played a significant role in protecting CdSe nanoparticles.

• Corrosion Science and Technology
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• v.21 no.1
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• pp.32-40
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• 2022

The o-Vanillin - Glutamine Schiff base [2-Hydroxy-3-Methoxy BenzylidineCarbomyl) -2-Butanoic Acid] was examined for low carbon steel corrosion inhibition in acid media. Weight loss studies were carried out at three different temperatures to determine the inhibition efficiency (IE). Electrochemical impedance spectroscopy revealed that the charge transfer resistance controlled the corrosion reaction and Tafel polarization indicated that the Schiff base acts as mixed mode of inhibitor. SEM images were recorded for the surface morphology of the low carbon steel surface. DFT studies revealed corrosion control mechanisms using quantum chemical parameters such as E_HOMO, E_LUMO, energy gap (∆E), chemical Hardness (η), chemical Softness (σ), Electronegativity (χ), and the fraction of electron transferred (∆N), which is calculated using Gaussian software 09. The gas-phase geometry was fully optimized in the Density Functional Theory (DFT/B3LYP-6-31G (d)).The DFT results are in good agreement with the experimental results. All the results proved that the Schiff Base (2-Hydroxy-3-Metoxy BenzylidineCarbomyl) -2-Butanoic is a suitable alternative for corrosion inhibition of low carbon steel in acid media.