• Title/Summary/Keyword: Hybrid functional

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Full Geometry Optimizations of Bond-Stretch Isomers of C202+ Fullerene Dication by the Hybrid Density Functional B3LYP Methods

  • Lee, Ji-Hyun;Lee, Chang-Hoon;Park, Sung-S.;Lee, Kee-Hag
    • Bulletin of the Korean Chemical Society
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    • v.32 no.1
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    • pp.277-280
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    • 2011
  • We studied the relative stability and atomic structure of five $C_{20}^{2+}$ isomers obtained by two-electron ionization of a $C_{20}$ cage (the smallest fullerene). All the isomers are bond-stretch isomers, i.e., they differ in bond length. In particular, in one of the isomers with Ih symmetry, all the bond lengths are equal. Full geometry optimizations of the dipositive ion $C_{20}^{2+}$ were performed using the hybrid density functional (B3LYP/6-31G(d)) methods. All isomers were found to be true minima by frequency analysis at the level of B3LYP/6-31G(d) under the reinforced tight convergence criterion and a pruned (99,590) grid. The zero-point correction energy for the cage bond-stretch isomers was in the increasing order $D_{2h}<C_{2h}<C_2<T_h<I_h$ of $C_{20}^{2+}$. The energy difference among the isomers of cage dipositive ions was less than that among neutral cage isomers. Our results suggest that these isomers show bond-stretch isomerism and that they have an identical spin state and an identical potential energy curve. Although the predominant electronic configurations of the isomers are similar, the frontier orbital characteristics are different, implying that we could anticipate an entirely different set of characteristic chemical reactions for each type of HOMO and LUMO.

Effect of Functional Packing Materials on the Maintenance of Freshness of Cut Lily and Cut Rose (기능성 포장재가 백합과 장미의 선도유지에 미치는 효과)

  • Suh, Jeung Keun;Kim, Ji Hee
    • FLOWER RESEARCH JOURNAL
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    • v.18 no.1
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    • pp.57-61
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    • 2010
  • This study was carried out to evaluate the effect of functional packing materials on vase life and quality of Lilium Oriental hybrid 'Le Reve' and Rosa hybrida 'Fire King'. Lily and rose were stored at $5^{\circ}C$ and $20^{\circ}C$ for two days after packing of 25% calcium or 36% wax coated package. When Lilium Oriental hybrid 'Le Reve' was stored in $5^{\circ}C$ after packing of 36% wax coated package, vase life and maintenance of freshness were improved by two days. But when Rosa hybrida 'Fire King' was stored in $5^{\circ}C$ or $20^{\circ}C$after packing of 25% calcium or 36% wax coated package, vase life and maintenance of freshness were not as effective as Lily. In our opinion, functional package seems useful in the storage of cut lily.

An organofunctionalized MgO∙SiO2 hybrid support and its performance in the immobilization of lipase from Candida rugosa

  • Kolodziejczak-Radzimska, Agnieszka;Zdarta, Jakub;Ciesielczyk, Filip;Jesionowski, Teofil
    • Korean Journal of Chemical Engineering
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    • v.35 no.11
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    • pp.2220-2231
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    • 2018
  • Lipase from Candida rugosa was immobilized on $MgO{\cdot}SiO_2$ hybrid grafted with amine, thiol, cyano, phenyl, epoxy and carbonyl groups. The products were analyzed using Fourier transform infrared spectroscopy, nuclear magnetic resonance, low-temperature $N_2$ sorption and elemental analysis. Additionally, the degree of coverage of the oxide material surface with different functional groups and the number of surface functional groups were estimated. The Bradford method was used to determine the quantity of immobilized enzyme. The largest quantity of enzyme (25-28 mg/g) was immobilized on the hybrid functionalized with amine and carbonyl groups. On the basis of hydrolysis reaction of p-nitrophenyl palmitate to p-nitrophenol, it was determined how the catalytic activity of the obtained biocatalysts is affected by pH, temperature, storage time, and repeated reaction cycles. The best results for catalytic activity were obtained for the lipase immobilized on $MgO{\cdot}SiO_2$ hybrids with amine and carbonyl groups. The biocatalytic system demonstrated activity above 40% in the pH range 4-10 and in the temperature range $30-70^{\circ}C$. Lipase immobilized on the $MgO{\cdot}SiO_2$ systems with amine and epoxy groups retains, respectively, around 80% and 60% of its initial activity after 30 days of storage, and approximately 60-70% after 10 reaction cycles.

Preparation of TiO2-SiO2 Organic-Inorganic Hybrid Coating Material by Sol-gel Method and Evaluation of Corrosion Characteristics (졸-겔법에 의한 유·무기 TiO2-SiO2 혼성(Hybrid)코팅재료의 제조 및 부식 특성 평가)

  • Noh, J.J.;Maeng, W.Y.
    • Corrosion Science and Technology
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    • v.14 no.2
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    • pp.64-75
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    • 2015
  • Single $TiO_2$ coating prepared by sol-gel process usually experiences cracks in coating layer. In order to prevent cracks, an inorganic-organic hybrid $TiO_2-SiO_2$ coating was synthesized by combining precursors with an organic functional group. Five different coatings with various ratios of (1:8, 1:4, 1:1, 1:0.25 and 1:0.125) titanium alkoxide (TBOT, Tetrabutylorthotitanate) to organo-alkoxysilane (MAPTS, ${\gamma}$-Methacryloxy propyltrimethoxysilane) on carbon steel substrate were made by sol-gel dip coating. The prepared coatings were analyzed to study the coating properties (surface crack, thickness, composition) by scanning electron microscope (SEM), focused ion beam (FIB), and Fourier transform infrared spectroscopy (FT-IR). Potentiodynamic polarization tests and electrochemical impedance spectroscopy (EIS) were also performed to evaluate the corrosion characteristics of the coatings. Crack free $TiO_2-SiO_2$ hybrid coatings were prepared with the optimization of the ratio of TBOT to MAPTS. The corrosion rates were significantly decreased in the coatings for the optimized precursor ratio without cracks.

Synthesis of Poly(epoxy-imide)-Nano Silica Hybrid Film via CS Sol-gel Process and Their Dielectric Properties (CS졸을 이용한 Poly(epoxy-imide)-나노 Silica 하이브리드 필름의 합성과 유전특성)

  • Han, Se-Won;Han, Dong-Hee;Kang, Dong-Pil;Kang, Young-Taec
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.20 no.1
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    • pp.35-40
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    • 2007
  • The new PEI(poly(epoxy-imide))-nano Silica film has been synthesized via in situ CS sol process, and the chemical bonding and microstructure of nano silica dispersed in resin were examined by FT-IR, TAG and SEM. The dielectric properties of these hybrid films over a given temperature and frequency ranges have been studied in a point of view of stable chemical bonding of nano Silica filler. The results from IR spectra and SEM photograph indicated that PEI-Silica hybrid film prepared with nano CS sol process has been synthesized in uniform and chemical bonding. The decrease property of dielectric constant with CS content, tangent loss consistent of given frequency and temperature has been explained in terms of the chain movement of polymer through chemical bonging and size effect of nano silica. The new PEI-CS sol hybrid film with such stable chemical and dielectric properties was expected to be used as a high functional coating application in ET, IT and electric power products.

Process Development for Automotive Hybrid Hood using Magnesium Alloy AZ31B Sheet (마그네슘 합금 AZ31B 판재를 이용한 자동차 하이브리드 후드 개발 프로세스)

  • Jang, D.H.
    • Transactions of Materials Processing
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    • v.20 no.2
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    • pp.160-166
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    • 2011
  • Weight reduction while maintaining functional requirements is one of the major goals in the automotive industry. The use of lightweight magnesium alloys offers great potential for reducing weight because of the low density of these alloys. However, the formability and the surface quality of the final magnesium alloy product for auto-body structures are not acceptable without a careful optimization of the design parameters. In order to overcome some of the main formability limitations in the stamping of magnesium alloys, a new approach, the so-called "hybrid technology", has been recently proposed for body-in-white structural components. Within this approach, necessary level of mechanical joining can be obtained through the use of lightweight material-steel adhesion promoters. This paper presents the development process of an automotive hybrid hood assembly using magnesium alloy sheets. In the first set of material pairs, the selected materials are magnesium alloy AZ31B alloy and steel(SGCEN) as inner and outer panels, respectively. In order to optimize the design of the inner panel, the stamping process was analyzed with the finite element method (FEM). Laser welding by CW Nd:YAG were used to join the magnesium alloy sheets. Based on the simulation results and mechanical test results of the joints, the determination of die design variables and their influence on formability were discussed. Furthermore, a prototype based on the proposed design was manufactured and the static stiffness test was carried out. The results demonstrate the feasibility of the proposed hybrid hood with a weight reduction of 25.7%.

Moisture Transmission Characteristics of Fabric for High Emotional Garments -Moisture Transmission Characteristics according to Fiber Properties, Yarn Characteristics and Test Method- (고감성 의류용 직물의 수분이동특성 -섬유소재와 실 특성 및 실험방법에 따른 수분이동특성-)

  • Kim, SeungJin;Kim, Hyunah
    • Journal of the Korean Society of Clothing and Textiles
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    • v.41 no.1
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    • pp.28-42
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    • 2017
  • Moisture transfer characteristics of high emotional garments are important to evaluate wear comfort. Wicking and drying measurement methods are also critical for perspiration absorption and quick dry fabric made of high functional fibers. In this study, the wicking and drying properties of high emotional fabrics made from hybrid composite yarns using CoolMax, Tencel, Bamboo staple fibers and PP. PET CoolMax filaments were also measured and analyzed according to various measuring methods. The wicking property of hybrid composite yarn fabrics by Bireck method was mostly influenced by the structure of hybrid yarns than the absorption rate of constituent fibers; however, both the hygroscopicity of fibers and the composite yarn structure affected the wicking property of the fabrics in the drop method. Concerning drying properties, the KSK 0815B method measuring distilled moisture weight was more relevant to explain the drying characteristics of hybrid yarn fabrics than the KSK 0815A method measuring the time to drying. This study revealed that the drying properties of hybrid yarn fabrics were influenced by the hygroscopicity of constituent fibers, wicking properties of constituent yarns and structure of composite yarns.

An implementation of the hybrid SoC for multi-channel single tone phase detection (다채널 단일톤 신호의 위상검출을 위한 Hybrid SoC 구현)

  • Lee, Wan-Gyu;Kim, Byoung-Il;Chang, Tae-Gyu
    • Proceedings of the KIEE Conference
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    • 2006.10c
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    • pp.388-390
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    • 2006
  • This paper presents a hybrid SoC design for phase detection of single tone signal. The designed hybrid SoC is composed of three functional blocks, i.e., an analog to digital converter module, a phase detection module and a controller module. A design of the controller module is based on a 16-bit RISC architecture. An I/O interface and an LCD control interface for transmission and display of phase measurement values are included in the design of the controller module. A design of the phase detector is based on a recursive sliding-DFT. The recursive architecture effectively reduces the gate numbers required in the implementation of the module. The ADC module includes a single-bit second-order sigma-delta modulator and a digital decimation filter. The decimation filter is designed to give 98dB of SNR for the ADC. The effective resolution of the ADC is enhanced to 98dB of SNR by the incorporation of a pre FIR filter, a 2-stage cascaded integrator- comb(CIC) filter and a 30-tab FIR filter in the decimation. The hybrid SoC is verified in FPGA and implemented in 0.35 CMOS Technology.

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Organic-Inorganic Hybrid Nanoflowers as Potent Materials for Biosensing and Biocatalytic Applications

  • Tran, Tai Duc;Kim, Moon Il
    • BioChip Journal
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    • v.12 no.4
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    • pp.268-279
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    • 2018
  • Flower-shaped organic-inorganic hybrid nanostructures, termed nanoflowers, have received considerable recent attention as they possess greatly enhanced activity, stability, durability, and even selectivity of entrapped organic biomolecules, which are much better than those from the conventional methods. They can be synthesized simply via co-incubation of organic and inorganic components in aqueous buffer at room temperature and yield hierarchical nanostructures with large surface-to-volume ratios, allowing for low-cost production by easy scale-up, as well as the high loading capacity of biomolecules without severe mass transfer limitations. Since a pioneering study reported on hybrid nanoflowers prepared with protein and copper sulfate, many other organic and inorganic components, which endow nanoflowers with diverse functionalities, have been employed. Thanks to these features, they have been applied in a diverse range of areas, including biosensors and biocatalysis. To highlight the progress of research on organic-inorganic hybrid nanoflowers, this review discusses their synthetic methods and mechanisms, structural and biological characteristics, as well as recent representative applications. Current challenges and future directions toward the design and development of multi-functional nanoflowers for their widespread utilization in biotechnology are also discussed.

Characteristics of Hybrid Protective Materials with CNT Sheet According to Binder Type

  • Jihyun Kwon;Euisang Yoo
    • Elastomers and Composites
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    • v.57 no.4
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    • pp.197-204
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    • 2022
  • Recently, the demand has increased for protective clothing materials capable of shielding the wearer from bullets, fragment bullets, knives, and swords. It is therefore necessary to develop light and soft protective clothing materials with excellent wearability and mobility. To this end, research is being conducted on hybrid design methods for various highly functional materials, such as carbon nanotube (CNT) sheets, which are well known for their low weight and excellent strength. In this study, a hybrid protective material using CNT sheets was developed and its performance was evaluated. The material design incorporated a bonding method that used a binder for interlayer combination between the CNT sheets. Four types of binders were selected according to their characteristics and impregnated within CNT sheets, followed by further combination with aramid fabric to produce the hybrid protective material. After applying the binder, the tensile strength increased significantly, especially with the phenoxy binder, which has rigid characteristics. However, as the molecular weight of the phenoxy binder increased, the adhesive force and strength decreased. On the other hand, when a 25% lightweight-design and high-molecular-weight phenoxy binder were applied, the backface signature (BFS) decreased by 6.2 mm. When the CNT sheet was placed in the middle of the aramid fabric, the BFS was the lowest. In a stab resistance test, the penetration depth was the largest when the CNT sheet was in the middle layer. As the binder was applied, the stab resistance improvement against the P1 blade was most effective.