• Title/Summary/Keyword: f-Energy functional

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Nitrogen and Fluorine Co-doped Activated Carbon for Supercapacitors

  • Kim, Juyeon;Chun, Jinyoung;Kim, Sang-Gil;Ahn, Hyojun;Roh, Kwang Chul
    • Journal of Electrochemical Science and Technology
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    • v.8 no.4
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    • pp.338-343
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    • 2017
  • Activated carbon has lower electrical conductivity and reliability than other carbonaceous materials because of the oxygen functional groups that form during the activation process. This problem can be overcome by doping the material with heteroatoms to reduce the number of oxygen functional groups. In the present study, N, F co-doped activated carbon (AC-NF) was successfully prepared by a microwave-assisted hydrothermal method, utilizing commercial activated carbon (AC-R) as the precursor and ammonium tetrafluoroborate as the single source for the co-doping of N and F. AC-NF showed improved electrical conductivity ($3.8\;S\;cm^{-1}$) with N and F contents of 0.6 and 0.1 at%, respectively. The introduction of N and F improved the performance of the pertinent supercapacitor: AC-NF exhibited an improved rate capability at current densities of $0.5-50mA\;cm^{-2}$. The rate capability was higher compared to that of raw activated carbon because N and F codoping increased the electrical conductivity of AC-NF. The developed method for the co-doping of N and F using a single source is cost-effective and yields AC-NF with excellent electrochemical properties; thus, it has promising applications in the commercialization of energy storage devices.

THE TENSION FIELD OF THE ENERGY FUNCTIONAL ON RIEMANNIAN SUBMERSION

  • Choi, Boo-Yong
    • Journal of the Chungcheong Mathematical Society
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    • v.24 no.2
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    • pp.239-245
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    • 2011
  • In this paper, we will study the tension field of the function related to a Riemannain submersion ${\pi}\;:\;N{\rightarrow}M$ with totally geodesic fibres. In case that the Riemannain submersion ${\pi}\;:\;N{\rightarrow}M$ particularly has a smooth map $f\;:\;M{\rightarrow}N$ which happens to be a section, we will show that tension field ${\tau}(f)$ of the energy functional can be decomposed into the horizontal and vertical parts.

Density Functional Theory (DFT) Calculations for the Geometry, Energy, and Chemical Reaction Properties of $C_4F_8$

  • Choe, Hui-Cheol;Park, Yeong-Chun;Lee, Yun-Seop
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.02a
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    • pp.193-193
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    • 2013
  • Perfluorocarbons (PFCs) have been suggested as possible replacements for $SF_6$ and the fluorocarbons used in and emitted during technological plasma treatments because PFCs have significantly low greenhouse warming potentials. Of many PFCs, c-$C_4F_8$ and 2-$C_4F_8$ attract special attention because of their high CF2 radicallevels in commercial plasma treatments. Accordingly, several experimental and theoretical studies of these $C_4F_8$ species have been conducted, although only the geometries at their stationary states and their adiabatic electron affinities (EAs) have been determined. However, this information is not sufficient for a deep understanding of all the possible fates and roles of $C_4F_8$ species and their fragments in plasma phases. Although the performance and reliability ofeach DFT functional have been examined carefully by the development team of each functional form with respect to the training and test data sets of well-known molecular systems, no PFC was included in the data sets. So a careful additional assessment of the reliability of DFT functionals for the study of PFC systems is highly required. In order to find a DFT method appropriate to PFCs, the geometry, energy, and chemical reaction properties of $C_4F_8$ were calculated and compared with reference data.

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A NONEXISTENCE THEOREM FOR STABLE EXPONENTIALLY HARMONIC MAPS

  • Koh, Sung-Eun
    • Bulletin of the Korean Mathematical Society
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    • v.32 no.2
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    • pp.211-214
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    • 1995
  • Let M and N be compact Riemannian manifolds and $f : M \to N$ be a smooth map. Following J. Eells, f is exponentially harmonic if it represents a critical point of the exponential energy integral $$ E(f) = \int_{M} exp(\left\$\mid$ df \right\$\mid$^2) dM $$ where $(\left\ df $\mid$\right\$\mid$^2$ is the energy density defined as $\sum_{i=1}^{m} \left\$\mid$ df(e_i) \right\$\mid$^2$, m = dimM, for orthonormal frame $e_i$ of M. The Euler- Lagrange equation of the exponential energy functional E can be written $$ exp(\left\$\mid$ df \right\$\mid$^2)(\tau(f) + df(\nabla\left\$\mid$ df \right\$\mid$^2)) = 0 $$ where $\tau(f)$ is the tension field along f. Hence, if the energy density is constant, every harmonic map is exponentially harmonic and vice versa.

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A Functional Representation of the Potential Energy Surface of Non-Identical $S_N2$ Reaction: F- … $CH_3Cl \rightarrow FCH_3$ … Cl-

  • 김정섭;김영훈;노경태;이종명
    • Bulletin of the Korean Chemical Society
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    • v.19 no.10
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    • pp.1073-1079
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    • 1998
  • The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase

  • Hong, Ki-Ryong;Kim, Tae-Kyu
    • Journal of the Korean Chemical Society
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    • v.56 no.1
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    • pp.14-19
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    • 2012
  • We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between $Ti^+$ and $CF_3COCH_3$ for two plausible reaction pathways, $TiF_2^+$ and $TiO^+$ formation pathways by using the density functional theory (DFT) method. The molecular structures of intermediates and transition states involved in these reaction pathways are optimized at the DFT level by using the PBE0 functional. All transition states are identified by using the intrinsic reaction coordinate (IRC) method, and the resulting reaction coordinates describe how $Ti^+$ activates $CF_3COCH_3$ and produces $TiF_2^+$ and $TiO^+$ as products. On the basis of presented results, we propose the most favorable reaction pathway in the reaction between $Ti^+$ and $CF_3COCH_3$.

Extension of a new tailoring optimisation technique to sandwich shells with laminated faces

  • Icardi, Ugo
    • Structural Engineering and Mechanics
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    • v.43 no.6
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    • pp.739-759
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    • 2012
  • The tailoring optimization technique recently developed by the author for improving structural response and energy absorption of composites is extended to sandwich shells using a previously developed zig-zag shell model with hierarchic representation of displacements. The in-plane variation of the stiffness properties of plies and the through-the thickness variation of the core properties are determined solving the Euler-Lagrange equations of an extremal problem in which the strain energy due to out-of-plane strains and stresses is minimised, while that due to their in-plane counterparts is maximised. In this way, the energy stored by unwanted out-of-plane modes involving weak properties is transferred to acceptable in-plane modes. As shown by the numerical applications, the critical interlaminar stress concentrations at the interfaces with the core are consistently reduced without any bending stiffness loss and the strength to debonding of faces from the core is improved. The structural model was recently developed by the author to accurately describe strain energy and interlaminar stresses from the constitutive equations. It a priori fulfills the displacement and stress contact conditions at the interfaces, considers a second order expansion of Lame's coefficients and a hierarchic representation that adapts to the variation of solutions. Its functional d.o.f. are the traditional mid-plane displacements and the shear rotations, so refinement implies no increase of the number of functional d.o.f. Sandwich shells are represented as multilayered shells made of layers with different thickness and material properties, the core being treated as a thick intermediate layer.

Study on Condition of Fabrication Processing for R. F. High-power Unit Capacitor and Electrical Characteristics According to Addition of ZrO2 (고주파용 대용량 단위 유전체 제조공정과 ZrO2 첨가에 따른 전기적 특성 연구)

  • Ahn, Young-Soo;Kim, Joon-Soo;Park, Joo-Seok;Kim, Hong-Soo;Han, Moon-Hee;No, Kwang-Soo
    • Journal of the Korean Ceramic Society
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    • v.39 no.9
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    • pp.822-828
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    • 2002
  • Fabrication and electrical characterization of R. F. High-power unit capacitors were investigated to study on condition of fabrication processing for R. F. High-power unit capacitor and electrical characteristics according to addition of $ZrO_2$. The unit capacitors were fabricated using tape casting. The optimum mixture ratio of dielectrics and mixing binder for the slurry fabrication was 57.5∼60.0: 42.5∼40.0 wt%. The slurry viscosity was 4000∼5000 cps and casting state of green tape fabricated using these slurry was excellent. Optimum stacking was made by 200 kg/$cm^2$ pressure with 80$^{\circ}C$ heating. $ZrO_2$ was added to improve the electrical characteristics of unit capacitor, especially breakdown characteristics. The dielectric constant and loss factor of the unit condenser having different $ZrO_2$ amounts was not changed in the addition range of 1 to 5 wt%. Also, dielectric constant was not changed in the frequency range of 10 to 500 kHz. It was found that characteristics of resistance voltage was improved through the formation of $CaZrO_3$ and the reduction of particle size as about 3wt% $ZrO_2$ was added.