• Title/Summary/Keyword: $F_2$-hybrid

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DFT Study for Substitution Patterns of C20H18X2 Regioisomers (X = F, Cl, Br, or OH)

  • Hwang, Yong-Gyoo;Lee, Seol;Lee, Kee-H.
    • Bulletin of the Korean Chemical Society
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    • v.33 no.2
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    • pp.641-646
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    • 2012
  • We used the hybrid density-functional (B3LYP/6-31G(d,p)) method to analyze the substitution patterns of $C_{20}H_{18}X_2$ derivatives (X = F, Cl, Br, or OH) obtained as disubstituted $C_{20}H_{20}$ cages. Our results suggest that the cis-1 regioisomers (1,2-dihalo derivatives) are less stable than the trans-1 regioisomers (1,20-dihalo derivatives), whereas in the case of the dihydroxy derivatives, the cis-1 regioisomer is more stable than the trans-1 regioisomer. This implies that in the dihalo-induced strain cages of $C_{20}H_{18}X_2$, the strain effect would affect the relative energies, while in the dihydroxide, the hydrogen bonds have a stronger effect on the relative energies in cis-1 regioisomer than the strain effect do. Thus this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest as a substitute for the lacking bisvicinal tetrabromide. Further, the topologies of the HOMO and LUMO characteristics of all $C_{20}H_{18}Cl_2$ and $C_{20}H_{18}Br_2$ regioisomers with the same symmetry are same, but they are different from those of $C_{20}H_{18}F_2$ and $C_{20}H_{18}(OH)_2$. This indicates that the five regioisomers of each $C_{20}H_{20}$ disubstituted derivative will have an entirely different set of characteristic chemical reactions.

Electrochemical Characteristics of Hybrid Capacitor and Pulse Performance of Hybrid Capacitor / Li-ion Battery (Hybrid Capacitor의 전기화학적 특성 및 Hybrid Capacitor / Li-ion Battery의 펄스 방전 특성)

  • Lee, Sun-Young;Kim, Ick-Jun;Moon, Seong-In;Kim, Hyun-Soo
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.18 no.12
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    • pp.1133-1138
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    • 2005
  • In this study, we have prepared, as the pluse power source, a commercially supplied Li-ion battery with a capacity of 700 mAh and AC resistivity of 60 md at 1 kHz and nonaqeous asymmetric hybrid capacitor composed of an activated carbon cathode and MCMB anode, and have examined the electrochemical characteristics of hybrid capacitor and the pulse performances of parallel connected hybrid capacitor/Li-ion battery source. The nonaqueous asymmetric hybrid capacitors constituted with each stack number of pairs composed of the cathode, the porous separator and the anode electrode were housed in Al-laminated film cell. The 10 stacked hybrid capacitor, which was charged and discharged at a constant current at 0.25 $mA/cm^2$ between 3 and 4.3 V, has exhibited the capacitance of 108F and the lowest equivalent series resistance was 32 $m{\Omega}$ at 1 kHz. On the other hand, the enhanced run time of Li-ion battery assisted by the hybrid capacitor was obtained with increasing of current density and pulse width in Pulse mode. The best improvement, $84\;\%$ for hybrid capacitor/Li-ion battery was obtained in the condition of a 7C-rate pulse (100 msec)/0.5C-rate standby/$10\;\%$ duty cycle.

Electrochemical Characteristics of Carbon/Carbon Hybrid Capacitor and Li-ion Battery/Hybrid Capacitor Combination (Carbon계 Hybrid Capacitor의 전기 화학적 기술 및 Li-ion Battery의 혼성 동력원 특성)

  • Lee, Sun-Young;Kim, Ick-Jun;Moon, Seong-In
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2005.07a
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    • pp.597-598
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    • 2005
  • Recently, the performance of portable electric equipment can often improved by a Li-ion battery assisted by a supercapacitor. A supercapacitor can provide high power density as well as a low resistance in the hybrid system. In this study, we have prepared, as the pluse power souce, a commercially supplied Li-ion battery with a capacity of 700mAh and AC resistivity of $60m\Omega$ at 1kHz and nonaqeous asymmetric hybrid capacitor composed of an activated carbon cathode and MCMB anode, and have examined the electrochemical characteristics of hybrid capacitor and the pulse performances of parallel connected battery/hybrid capacitor source. The nonaqueous asymmetric hybrid capacitor, the stacks of 10 pairs of the cathode, the porous separator and the anode electrode were housed in Al-laminated film cell. The hybrid capacitor, which was charged and discharged at a constant current at $0.25mA/cm^2$ between 3 and 4.3V, has exhibited the capacitance of 100F. And the equivalent series resistance was $32m\Omega$ at 1kHz. By combining a Li-ion battery and a hybrid capacitor, the pulse performance of battery can be improved 23% in run time under a pulse discharge of 7C-rate.

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Determination of Atomic Structures and Relative Stabilities of Diadduct Regioisomers of C20X2 (X = H, F, Cl, Br, and OH) by the Hybrid Density-Functional B3LYP Method

  • Lee, Seol;Suh, Young-Sun;Hwang, Yong-Gyoo;Lee, Kee-Hag
    • Bulletin of the Korean Chemical Society
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    • v.32 no.9
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    • pp.3372-3376
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    • 2011
  • We have studied the relative stability and atomic structures of five $C_{20}X_2$ regioisomers obtained as diadducts of a $C_{20}$ cage (X = H, F, Cl, Br, and OH). All the regioisomers are geometric isomers, i.e., they differ in their spatial arrangement. Full-geometry optimizations of the regioisomers have been performed using the hybrid density-functional (B3LYP/6-31G(d, p)) method. Our results suggest that the cis-1 regioisomer (the 1,2-diadduct) is the most stable and that the second most stable is the trans-2 (1,13-diadduct) regioisomer, implying that the long-range interaction between the two adducts and the resonance effect are more pronounced than the diadduct-induced strain in the $C_{20}$ cage. The HOMO and LUMO characteristics of each regioisomer with the same symmetry of structural regioisomers except $C_{20}(OH)_2$ are topologically same. This suggests that by using an entirely different set of characteristic chemical reactions for each regioisomer, we can distinguish between the five regioisomers for each $C_{20}$ diadduct derivative.

Prediction of Thermal Decomposition Temperature of Polymers Using QSPR Methods

  • Ajloo, Davood;Sharifian, Ali;Behniafar, Hossein
    • Bulletin of the Korean Chemical Society
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    • v.29 no.10
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    • pp.2009-2016
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    • 2008
  • The relationship between thermal decomposition temperature and structure of a new data set of eighty monomers of different polymers were studied by multiple linear regression (MLR). The stepwise method was used in order to variable selection. The best descriptors were selected from over 1400 descriptors including; topological, geometrical, electronic and hybrid descriptors. The effect of number of descriptors on the correlation coefficient (R) and F-ratio were considered. Two models were suggested, one model having four descriptors ($R^2$ = 0.894, $Q^2_{cv}$ = 0.900, F = 172.1) and other model involving 13 descriptors ($R^2$ = 0.956, $Q^2_{cv}$ = 0.956, F = 125.4).

Hybrid Water Treatment of Tubular Ceramic MF and Photocatalyst Loaded Polyethersulfone Beads : Effect of Nitrogen Back-flushing Period and Time (관형 세라믹 정밀여과와 광촉매 첨가 PES 구의 혼성 수처리 : 질소 역세척 주기와 시간의 영향)

  • Hong, Sung Tack;Park, Jin Yong
    • Membrane Journal
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    • v.23 no.1
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    • pp.70-79
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    • 2013
  • The $N_2$ back-flushing period (FT) and time (BT) were investigated in hybrid process of ceramic microfiltration and PES (polyethersulfone) beads loaded with titanium dioxide ($TiO_2$) photocatalyst for advanced drinking water treatment in viewpoints of membrane fouling resistance ($R_f$), permeate flux (J), and total permeate volume ($V_T$). As decreasing FT and increasing BT, $R_f$ decreased and J increased, and finally the maximum $V_T$ could be acquired at FT 10 min and BT 30 sec. In FT effect experiment, treatment efficiencies of turbidity and dissolved organic matters (DOM) were the highest at no back-flushing (NBF) because of dramatic membrane fouling. As result of BT effect, the treatment efficiencies were the maximum at BT 30 sec, which was different with the FT result. Because the photocatalyst beads could be cleaned effectively as decreasing FT and increasing BT, turbidity treatment efficiency increased a little from 95.4% to 97.5% as decreasing FT, and from 95.9% to 98.5% as increasing BT. Also DOM treatment efficiency increased from 70.8% to 80.6% as decreasing FT, and from 75.1% to 85.8% as increasing BT. The optimal condition, where the treatment efficiencies and $V_T$ were the maximum, should be FT 10 min and BT 30 sec in our experimental range.

Studies on the Principal Characteristics of Superior Hybrid Pine (침엽수(針葉樹) 우량교잡종(優良交雜種)의 특성(特性)에 관(關)한 연구(硏究))

  • Ahn, Kun Yong
    • Journal of Korean Society of Forest Science
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    • v.29 no.1
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    • pp.102-114
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    • 1976
  • This experiment was conducted to investigate the percentage of fertile seed in terms of crossabilities and relationships of taxonomic affinities for the ${\times}$ P. rigitaeda of interspecific hybrid, ${\times}$ P. rigida rigitaeda and ${\times}$ P. rigitaeda rigida of backcross hybrids, $F_2$ of ${\times}$ P. rigitaeda and natural hybrid of ${\times}$ P. rigitaeda within Sub-genus Diploxylon of the Genus Pinus. The possibility of establishment of hybrid seed orchard and differentia of hybrids for the purpose of extensive program of reforestation in the future have also been investigated. And, the experimental results obtained are summarized as follows: 1. On the basis of crossabilities as well as on the taxonomic affinities according to the systems of Shaw, Pilger and Duffield, it has been proven that the parental species of those hybrids are of close affinities and range of the fertile hybrid seed production rate was as high as 67-87% in the best hybrid combination (Table 6). 2. Those hybrids seemed to be most promising in the growth perfermance exhibiting 28-80% more volume growth compared to the P. rigida with the statistic significance of 1-5% level (Table 7, 8, 9). And all hybrids exhibit cold hardiness as much as P. rigida except $F_1$ hybrid of ${\times}$ P. rigitaeda and it seems to suggest that the characteristics of cold hardiness were transmitted from the P. rigida. 3. With regard to the anatomical characteristics of needle, the hypoderm is biform in most of the hybrid pines and the characteristics of resin canals are medial in all hybrid. And, the fibrovascular bundles are intermediate of both parent in all hybrid. Therefore it was found to be possible to distinguish the hybrids pines from their parents by the needle characteristics (Table 10). 4. It has been demonstrated that the hybrids pines have a phenolic substance (No. 7) of pale yellow at Rf-0.66, same as P. rigida, but no trace of phenolic substance was observed in the P. taeda. This fact will serve as an important criteria for early identification of hybridity in progeny testing (Table 11). 5. It was found to be possible to distinguish by the starch gel electrophoretic variations banding patterns and staining densities of isoperoxidase in the needles of the hybrids pines from their parents (Fig. 1).

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Combustion Characteristics and Performance Prediction of PE-GOX Hybrid Rocket Motor Part II : Internal Ballistic Performance (PE-GOX 하이브리드 모터의 연소특성 및 성능 예측 기법 Part II : 내탄도 성능)

  • Yoon, Chang-Jin;Song, Na-Young;Yoo, Woo-Jun;Jeon, Chang-Soo;Kim, Jin-Kon;Moon, Hee-Jang;Sung, Hong-Gye
    • Journal of the Korean Society of Propulsion Engineers
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    • v.11 no.2
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    • pp.79-85
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    • 2007
  • An internal ballistic model to predict the performance of a Polyethylene-GOX (PE-GOX) hybrid motor was proposed and evaluated. A theoretical treatment of the model was followed by detail discussion of each of the factors affecting the overall performance. The present model consists of the governing equations by considering the unsteady burn-back rate of the fuel grain and on-off response characteristics of a oxygen-supply valve. The numerical results using the 4th order Runge-Kutta scheme with temporal physicochemical properties showed good agreements with test results and the global effects of the performance parameters, such as the burning area of the fuel grain, O/F ratio, and etc., on the performance of the motor were analyzed.

A Study of Synthesis and Mechanical property measurement for Waterborne Acrylic Base coat Resin in Full-Grain Leather (Full-Grain 피혁용 수용성 아크릴 Base coat 수지의 합성 및 물성측정 연구)

  • Lee, Joo-Youb;Kim, Ki-Jun
    • Journal of the Korean Applied Science and Technology
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    • v.28 no.3
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    • pp.359-366
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    • 2011
  • In this study we experimented that how polyurethane effect to acrylic-polyurethane resin in Full-Grain leather coatings. First of all, we consummated waterborne acrylic emulsion and waterborne polyurethane resin, Than we prepared F.G leathers which were coated by acrylic resin and acrylic-polyurethane resins. According to measured data for solvent resistance, acrylic resin and acrylic-polyurethane resins had good property. Sample a(WAC) had most low strength($2.10kg_f/mm^2$) and sample d(WAC 93 : WPU 7) had most high strength($3.41kg_f/mm^2$). Also we knew that most good property of abrasion is d(47.4 mg). In elongation case, a(WAC) had most good result(645 %) in this experiment.

Hybrid Water Treatment of Tubular Ceramic MF and Photocatalyst Loaded Polyethersulfone Beads : Effect of Water Back-flushing Period and Time (관형 세라믹 정밀여과와 광촉매 첨가 PES 구의 혼성 수처리 : 물 역세척 주기와 시간의 영향)

  • Park, Jin Yong;Park, Sung Woo;Byun, Hongsik
    • Membrane Journal
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    • v.23 no.4
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    • pp.267-277
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    • 2013
  • The effect of water back-flushing period (FT) and water back-flushing time (BT) was compared with the previous study of nitrogen back-flushing in viewpoints of resistance of membrane fouling ($R_f$), permeate flux (J), and total permeate volume ($V_T$) in hybrid process of tubular ceramic microfiltration and PES (polyethersulfone) beads loaded $TiO_2$ photocatalyst for advanced drinking water treatment. As FT decreasing, Rf decreased, but J and $V_T$ increased. Turdity treatment efficiency was the maximum at NBF (no back-flushing) and increased a little as FT decreasing in both water and nitrogen back-flushing. Organic matter treatment efficiency was the maximum at FT 4 min in water back-flushing, but increased as FT decreasing in nitrogen back-flushing. As BT increasing, Rf and resistance of reversible membrane fouling ($R_{rf}$) decreased, but J and $V_T$ increased. The turdity treatment efficiency was almost constant beyond 98% in water back-flushing, but increased as BT increasing except NBF in nitrogen. The organic matter treatment efficiency was the maximum at BT 6 sec in water back-flushing, but increased as BT increasing except NBF in nitrogen. The $V_T$ was the maximum at BT 30 and FT 2 min, and optimal condition was BT 30 sec per FT 2 min in this experimental range.