• 한국표면공학회:학술대회논문집
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• 한국표면공학회 2017년도 춘계학술대회 논문집
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• pp.126-126
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• 2017

Using first principles calculations we unveil fundamental mechanism of hydrolysis reactions of two hazardous chemicals $PCl_3$ and $POCl_3$ with molecular water clusters nearby. It is found that the water molecules play a key role as a catalyst significantly lowing the activation barriers by transferring its protons to the reaction intermediates. Interestingly, torsional angles of molecular complexes at transition states are identified as a vital descriptor on the reaction rate. Analysis of charge distribution over the complexes further reinforces the finding with atomic level correlation between the torsional angle and variation of the orbital hybridization state of P in the complex. Electronic charge separation (or polarization) enhances thermodynamic stability of the activated complex at transition state and reduces the activation energy through hydrogen bonding network with water molecules nearby. Calculated potential energy surfaces (PES) for the hydrolysis reactions of $PCl_3$ and $POCl_3$ depict their two contrastingly different profiles of double- and triple-deep wells, respectively. It is ascribed to the unique double-bonding O=P in the $POCl_3$. Our results on the activation free energy show well agreements with previous experimental data within $7kcalmol^{-1}$ deviation.

• 신재생에너지
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• 제2권4호
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• pp.78-85
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• 2006

Selection of flow channel in the separation plate of PEMFC is very important parameter to improve its performance and reduce parasite loss. Flow patterns in the channel have great influence on the transport of hydrogen and air and removal of water generated from electrochemical reaction in diffusion layer. In this study. fluid flow in flow channel with parallel and interdigitated patterns are simulated three dimensionally on full flow domain including anode and cathode channel together. The numerical results show that the fuel cell with interdigitated flow channel represents better performance than that with parallel flow channel due to its strong convective transport across the gas diffusion layer. But the pressure drop in parallel flow channel is much more than that in interdigitated flow channel. And effects of temperature and stoichiometric number on performance can be calculated and analyzed as well. Nomenclature.

• 분석과학
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• 제11권3호
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• pp.174-178
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• 1998

Formaldehyde와 resorcinol을 반응시켜 chelating 수지를 제조하였다. 이 수지는 Pb(II)나 Ni(II)와 같은 전이금속에 대해 높은 흡착능을 나타내었다. Pb(II), Ni(II), Co(II), Fe(II)와 Zn(II)의 흡착과 탈착율을 batch법으로 구하였다. 이 수지의 중요한 특성은 금속 이온과 수지의 수소 이온간의 교환과정이다. 금속이온의 흡착과 탈착의 메카니즘은 수지의 작용기인 수소 이온의 탈착과 금속 이온간의 교환반응으로 생각된다. 이 수지를 이용하여 전이금속을 농축시키고, 다른 이온들로부터 Pb(II)를 분리하는데 적용해 보았다.

• Bulletin of the Korean Chemical Society
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• 제35권4호
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• pp.1023-1028
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• 2014

Protonated caffeine ($CH^+$) and glucosamine ($GH^+$) overlapped in an analysis with ion mobility spectrometryquadrupole mass spectrometry. Ethyl lactate vapor (L) at different concentrations from 0 to 22 mmol $m^{-3}$ was added as a buffer gas modifier to separate these signals. The drift times of $CH^+$ and $GH^+$ increased with L concentration. The drift time increase was associated to clustering equilibria of $CH^+$ and $GH^+$ with one molecule of L and the equilibrium of $GH^+$ was more displaced to the formation of $GLH^+$ than that of $GLH^+$. $GH^+$ clustered more to L than $CH^+$ because $GLH^+$ formed more stable hydrogen bonds (26.30 kcal/mol) than $GLH^+$ (24.66 kcal/mol) and the positive charge in $GH^+$ was more sterically accessible than in $CH^+$. The aim of this work was to use theoretical calculations to guide the selection of a buffer gas modifier for IMS separations of two compounds that overlap in the mobility spectra and predict this separation, simplifying that empirical process.

• Bulletin of the Korean Chemical Society
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• 제13권1호
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• pp.75-79
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• 1992

Differences in chromatographic properties in RPLC of four brands of cyano bonded silica stationary phases are rationalized in terms of the type and relative strength of the solute-stationary phase interactions, which can be readily inferred from multiple linear regression analyses of retention data for a set of standard compounds on the stationary phases under study based on the linear solvation energy relationships (LSERs). Although four brands of cyano bonded columns studied (CPS-Hypersil, Ultrasphere cyano, Spherisorb-CN and ${\mu}$-Bondapak-CN) have similar bonding density and have been prepared from monofunctional cyanopropylsilane reagents, they possess quite different, relative hydrogen bonding (HB) donor and acceptor strengths. Comparison of the retention behavior on a cyano-bonded silica column with that on an ODS column shows that there are significant differences in the strength of HB interactions between the solute and the stationary phase on the two columns with different functionalities. Information on the differences in the interaction characteristics among brands of the cyano-bonded silica columns and between the ODS and cyano-bonded columns can be utilized to optimize the selectivity for a given separation on these columns.

• 한국환경과학회지
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• 제30권1호
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• pp.57-67
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• 2021

Photocatalytic green energy H2 production utilizing inexhaustible solar energy has been considered as a potential solution to problems of energy scarcity and environmental contamination. However, the design of a cost-effective photocatalyst using simple synthesis methodology is still a grand challenge. Herein, a low-cost transition metal, Cu-loaded one-dimensional TiO2 nanorods (Cu/TNR) were fabricated using an easy-to-use synthesis methodology for significant H2 production under simulated solar light. X-ray photoelectron spectral studies and electron microscopy measurements provide evidence to support the successful formation of the Cu/TNR catalyst under our experimental conditions. UV-vis DRS studies further demonstrate that introducing Cu on the surface of TNR substantially increases light absorption in the visible range. Notably, the Cu/TNR catalyst with optimum Cu content, achieved a remarkable H2 production with a yield of 39,239 µmol/g after 3 h of solar light illumination, representing 7.4- and 27.7-fold enhancements against TNR and commercial P25, respectively. The notably improved H2 evolution activity of the target Cu/TNR catalyst was primarily attributed to its excellent separation and efficiently hampered recombination of photoexcited electron-hole pairs. The Cu/TNR catalyst is, therefore, a potential candidate for photocatalytic green energy applications.

• Elastomers and Composites
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• 제57권1호
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• pp.13-19
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• 2022

Polycarbonate diol-based waterborne polyurethane (WPU) was prepared by prepolymer mixing process. The prepolymer mixture contained the polycarbonate diol, isophorone diisocyanate (IPDI), dimethylol propionic acid, triethylamine, and ethylenediamine (EDA). The NCO/OH ratio in the prepolymer was adjusted by controlling the molar ratio of IPDI, and its effects on the properties of WPU were studied. The structure of WPU was characterized by fourier transform infrared spectroscopy. The average particle size increased and viscosity decreased with increasing NCO/OH ratio and EDA content in WPU. The reduced phase separation between soft and hard segments increased glass transition temperature. The reduction in the thermal decomposition temperature could be attributed to the low bond energy of urethane and urea groups, which constituted the hard segment. Additionally, the polyurethane chain mobility was restricted, elongation decreased, and tensile strength increased. The hydrogen bond between the hard segments formed a dense structure that hindered water absorption.

• 한국재료학회지
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• 제34권9호
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• pp.422-431
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• 2024

Hydrothermal and ultrasonic processes were used in this study to synthesize a single-atom Cu anchored on t-BaTiO₃. The resulting material effectively employs vibration energy for the piezoelectric (PE) catalytic degradation of pollutants. The phase and microstructure of the sample were analyzed using X-ray diffraction (XRD) and scanning electron microscopy (SEM), and it was found that the sample had a tetragonal perovskite structure with uniform grain size. The nanomaterial achieved a considerable increase in tetracycline degradation rate (approximately 95 % within 7 h) when subjected to mechanical vibration. In contrast, pure BaTiO₃ demonstrated a degradation rate of 56.7 %. A significant number of piezo-induced negative charge carriers, electrons, can leak out to the Cu-doped BaTiO₃ interface due to Cu's exceptional conductivity. As a result, a single-atom Cu catalyst can facilitate the separation of these electrons, resulting in synergistic catalysis. By demonstrating a viable approach for improving ultrasonic and PE materials this research highlights the benefits of combining ultrasonic technology and the PE effect.

• Macromolecular Research
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• 제14권4호
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• pp.408-415
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• 2006

Temperature-dependent, wide-angle, x-ray diffraction (WAXD) patterns and infrared (IR) spectra were measured for biodegradable poly(3-hydroxybutyrate) (PHB) and its copolymers, poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) P(HB-co-HHx) (HHx=2.5, 3.4, 10.5, and 12 mol%), in order to explore their crystal and lamellar structure and their pattern of C-H...O=C hydrogen bonding. The WAXD patterns showed that the P(HB-co-HHx) copolymers have the same orthorhombic system as PHB. It was found from the temperature-dependent WAXD measurements of PHB and P(HB-co-HHx) that the a lattice parameter is more enlarged than the b lattice parameter during heating and that only the a lattice parameter shows reversibility during both heating and cooling processes. These observations suggest that an interaction occurs along the a axis in PHB and P(HB-co-HHx). This interaction seems to be due to an intermolecular C-H...O=C hydrogen bonding between the C=O group in one helical structure and the $CH_3$ group in the other helical structure. The x-ray crystallographic data of PHB showed that the distance between the O atom of the C=O group in one helical structure and the H atom of one of the three C-H bonds of the $CH_3$ group in the other helix structure is $2.63{\AA}$, which is significantly shorter than the sum of the van der Waals separation ($2.72{\AA}$). This result and the appearance of the $CH_3$ asymmetric stretching band at $3009 cm^{-1}$ suggest that there is a C-H...O=C hydrogen bond between the C=O group and the $CH_3$ group in PHB and P(HB-co-HHx). The temperature-dependent WAXD and IR measurements revealed that the crystallinity of P(HB-co-HHx) (HHx =10.5 and 12 mol%) decreases gradually from a fairly low temperature, while that of PHB and P(HB-co-HHx) (HHx = 2.5 and 3.5 mol%) remains almost unchanged until just below their melting temperatures. It was also shown from our studies that the weakening of the C-H...O = C interaction starts from just above room temperature and proceeds gradually increasing temperature. It seems that the C-H...O=C hydrogen bonding stabilizes the chain holding in the lamellar structure and affects the thermal behaviour of PHB and its copolymers.

• 공업화학
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• 제29권1호
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• pp.56-61
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• 2018

황-요오드(SI) 공정의 통합 운전을 위한 분젠 반응 단계에서, $I_2$ 및 $H_2O$ 반응물들은 $HI_x$ 용액 내 용해된 성분들로써 공급된다. $HI_x$ 용액과 $SO_2$ 공급을 이용하여 분젠 반응이 수행될 때 $HI_x$ 상 내 대부분의 $H_2SO_4$ 생성물이 존재하며, 이에 따라 $HI_x$ 상에 대한 $H_2SO_4$ 상의 부피 비가 매우 낮다. 본 연구에서 우리는 상 분리 성능을 향상시키기 위해 $HI_x$ 용액을 이용한 분젠 반응에 대한 초음파 조사의 효과들을 연구하였다. 분젠 반응과 함께 초음파가 조사될 때 $HI_x$ 상으로부터 $H_2SO_4$ 상으로 이동된 $H_2SO_4$의 양은 최대 58.0 mol%까지 증가하였으며, $H_2SO_4$ 상의 부피 또한 최대 13.1 vol%까지 증가하였다. 특히, 상 분리에 대한 초음파 조사의 효과는 온도, $I_2$ 및 $H_2O$ 공급 농도가 감소함에 따라 향상되었다. 초음파 조사는 $HI_x$ 상 내 반응 평형을 미시적으로 이동시킴으로써 추가적인 $H_2O$ 분자들의 형성을 유도하였다. 이로부터 추가적으로 생성된 $H_2O$ 및 분리된 $H_2SO_4$ 분자들이 $H_2SO_4$ 상으로 이동할 수 있는 더 많은 $H_2SO_4{\cdot}xH_2O$ (x = 5-6) 착물들을 형성하였다.