• Title/Summary/Keyword: Potential energy curves

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Density Functional Theory for Calculating the OH Stretching Frequency of Water Molecules

  • Jeon, Kiyoung;Yang, Mino
    • Journal of the Korean Chemical Society
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    • v.60 no.6
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    • pp.410-414
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    • 2016
  • The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

Charges of TIP4P water model for mixed quantum/classical calculations of OH stretching frequency in liquid water

  • Jeon, Kiyoung;Yang, Mino
    • Rapid Communication in Photoscience
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    • v.5 no.1
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    • pp.8-10
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    • 2016
  • The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.

Characterization of the Schottky Barrier Height of the Pt/HfO2/p-type Si MIS Capacitor by Internal Photoemission Spectroscopy (내부 광전자방출 분광법을 이용한 Pt/HfO2/p-Si Metal-Insulator-Semiconductor 커패시터의 쇼트키 배리어 분석)

  • Lee, Sang Yeon;Seo, Hyungtak
    • Korean Journal of Materials Research
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    • v.27 no.1
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    • pp.48-52
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    • 2017
  • In this study, we used I-V spectroscopy, photoconductivity (PC) yield and internal photoemission (IPE) yield using IPE spectroscopy to characterize the Schottky barrier heights (SBH) at insulator-semiconductor interfaces of Pt/$HfO_2$/p-type Si metal-insulator-semiconductor (MIS) capacitors. The leakage current characteristics of the MIS capacitor were analyzed according to the J-V and C-V curves. The leakage current behavior of the capacitors, which depends on the applied electric field, can be described using the Poole-Frenkel (P-F) emission, trap assisted tunneling (TAT), and direct tunneling (DT) models. The leakage current transport mechanism is controlled by the trap level energy depth of $HfO_2$. In order to further study the SBH and the electronic tunneling mechanism, the internal photoemission (IPE) yield was measured and analyzed. We obtained the SBH values of the Pt/$HfO_2$/p-type Si for use in Fowler plots in the square and cubic root IPE yield spectra curves. At the Pt/$HfO_2$/p-type Si interface, the SBH difference, which depends on the electrical potential, is related to (1) the work function (WF) difference and between the Pt and p-type Si and (2) the sub-gap defect state features (density and energy) in the given dielectric.

The Absorbed Energy Characteristics of Gr/E Composite Tubes under Axial Collapse Load (축 압궤하중을 받는 Gr/E 복합재 튜브의 에너지 흡수특성)

  • 양현수;김영남;최흥환
    • Journal of the Korea Safety Management & Science
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    • v.4 no.2
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    • pp.189-197
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    • 2002
  • Composites have wide applications in aerospace vehicles and automobiles because of the inherent flexibility in their design lot improved material properties. Composite tubes in particular, are potential candidates for their use as energy absorbing elements in crashworthiness applications due to their high specific energy absorbing capacity and the stroke efficiency. Their failure mechanism however is highly complicated and rather difficult to analyze. This includes fracture in fibers, in the matrix and in the fiber-matrix interface in tension, compression and shear. The purpose of this study is to investigate the energy absorption characteristics of Gr/E(Graphite/Epoxy) tubes on static and impact tests. The collapse characteristics and energy absorption of a variety of tubes have been examined. Changes in the lay-up which increased the modulus increased the energy absorption of the tubes. Based on the test results, the following remarks can be made: Among CA15, CA00 and CA90 curves the CA90 tube exhibits the highest crush load throughout the whole crush process, and max load increases as interlaminar number increase. Among all the tubes type CC90 has the largest specific crushing stress of 52.60 kJ/kg which is much larger than other tubes.

Study of the Valence and Rydberg States of a Lithium Dimer by the Multi-reference Configuration-interaction Method

  • Lee, Chun-Woo
    • Bulletin of the Korean Chemical Society
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    • v.35 no.5
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    • pp.1422-1432
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    • 2014
  • Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

Development of a Nano-Electro-Mechanical Memory Simulator (나노전기기계 메모리 시뮬레이터의 개발)

  • Choi, Woo Young
    • Journal of the Institute of Electronics and Information Engineers
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    • v.49 no.10
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    • pp.122-127
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    • 2012
  • A nano-electro-mechanical (NEM) memory simulator has been developed by using Matlab. The simulator can be used for the prediction of hysterisis curves, applied forces, steady- or transient-state behavior, program/erase energy consumption and potential energy. Predicting NEM memory behavior by simple user interface, the simulator will make the design of NEM memory cells simpler.

Effects of Aperture Densitv Distribution on the Flow Through a Rock Fracture with Line-Source and Line-Collection

  • Park, Chung-Kyun;Hahn, Pil-So
    • Nuclear Engineering and Technology
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    • v.30 no.6
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    • pp.485-495
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    • 1998
  • Migration characteristics of tracers in a rock fracture in a case of line-source and line-collection was studied. The fracture plane was discretized into a square mesh to which variable apertures were assigned. The spatially varying apertures of a fracture were generated using a geostatistical method, based on a given aperture probability density distribution and a specified spatial correlation length. The flow potential and pressure at each node were computed. Calculations showed that fluid flow occurs predominantly through a few preferred paths. Hence, the large range of apertures in the fracture gives rise to flow channeling. The solute transport was calculated using a particle tracking method. The migration plumes of tracer between injection line and withdrawal line are displayed in contour plots. The elution curves are shown to be controlled by the aperture density distribution and to be insensitive to statistical realization and spatial correlation length.

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Potential Energy Curves and Geometrical Structure Variations for [MX4]2- : M=Ni(II), Pd(II), Pt(II); X=Cl-, Br-) Dissociating into ([MX3]- + X-) : Ab Initio Study

  • Park, Jong-Keun;Kim, Bong-Gon;Koo, In-Sun
    • Bulletin of the Korean Chemical Society
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    • v.26 no.11
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    • pp.1795-1802
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    • 2005
  • Potential energy curves and internuclear (M-X) distance variations for dissociation reactions of $[MX_4]^{2-}$ into ($[MX_3]^-$ + $X^-$) have been calculated using ab initio Hartree-Fock (HF), second order M$\ddot{o}$ller-Plesset perturbation (MP2), and Density Functional Theory (DFT) methods with a triple zeta plus polarization (TZP) basis set. The equilibrium geometrical structures of $[MX_4]^{2-}$ are optimized to tetrahedral geometry for $[NiX_4]^{2-}$ and square planar geometry for ($[PdX_4]^{2-}$ and $[PtX_4]^{2-}$). The bond (M-X) distances of $[NiCl_4]^{2-}$, $[NiBr_4]^{2-}$, $[PdCl_4]^{2-}$, $[PdBr_4]^{2-}$, $[PtCl_4]^{2-}$, and $[PtBr_4]^{2-}$ at the DFT level are 2.258, 2.332, 2.351, 2.476, 2.367, and 2.493 $\AA$, respectively. The dissociation energies for the bond dissociation of ($[MX_3]^-$${\cdot}{\cdot}{\cdot}$$X^-$) at the DFT level are found to be 4.73 eV for $[NiCl_4]^{2-}$, 4.89 eV for $[NiBr_4]^{2-}$, 4.93 eV for $[PdCl_4]^{2-}$, 5.57 eV for $[PdBr_4]^{2-}$, 5.44 eV for $[PtCl_4]^{2-}$, and 5.87 eV for $[PtBr_4]^{2-}$. As the (M${\cdot}{\cdot}{\cdot}$X) distance of ($[MX_3]^-$${\cdot}{\cdot}{\cdot}$$X^-$) increases, the distance variation (Rt) of trans (M-X) bond at the trans-position is shorter than those (Rc) of two cis (M-X) bonds at the cisposition. Simultaneously the atomic charge variation of trans-X atom is more positive than those of equilibrium $[MX_4]^{2-}$ structures, while the variation of leaving X group is more positive.

Cushioning Efficiency Evaluation by using the New Determination of Cushioning Curve in Cushioning Packaging Material Design for Agricultural Products (농산물 포장용 지류완충재의 새로운 완충곡선 구현을 통한 완충성능 평가)

  • Jung, Hyun Mo
    • KOREAN JOURNAL OF PACKAGING SCIENCE & TECHNOLOGY
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    • v.19 no.1
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    • pp.51-56
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    • 2013
  • From the time the product is manufactured until it is carried and ultimately used, the product is subjected to some form of handling and transportations. During this process, the product can be subjected to many potential hazards. One of them is the damage caused by shocks. In order to design a product-package system to protect the product, the peak acceleration or G force to the product that causes damage needs to be determined. When a corrugated fiberboard box loaded with products is dropped onto the ground, part of the energy acquired due to the action of the gravitational acceleration during the free fall is dissipated in the product and the package in various ways. The shock absorbing characteristics of the packaging cushion materials are presented as a family of cushion curves in which curves showing peak accelerations during impacts for a range of static loads are shown for several drop heights. The new method for determining the shock absorbing characteristics of cushioning materials for protective packaging has been described and demonstrated. It has been shown that cushion curves can be produced by combining the static compression and impact characteristics of the material. The dynamic factor was determined by the iterative least mean squares (ILMS) optimization technique in which the discrepancies between peak acceleration data predicted from the theoretical model and obtained from the impact tests are minimized. The approach enabled an efficient determination of cushion curves from a small number of experimental impact data.

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A Study on the Characteristics of Sputter ion Plating by ion Energy Analysis (이온 에너지 분석에 의한 Sputter Ion Plating의 동작 특성 연구)

  • Sung, Y.M.;Lee, C.Y.;Cho, J.S.;Park, C.H.
    • Proceedings of the KIEE Conference
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    • 1994.11a
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    • pp.228-230
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    • 1994
  • A Spotter ion Plating(SIP) system with a r. f. coil electrode and the Facing Target Sputter(FTS) source was designed for high-quality thin film formation. The rf discharge was combined with DC facing target sputtering in order to enhance ionization degree of a sputtered atoms. The discharge voltage-discharge characteristics curves of a FTS source could be characterized by the fern of $I{\propto}V^n$ with n in the range of $8{\sim}12$. The energy of ions incident on the substrate depended on the sheath potential of DC biased substrate. The mean impact ion energy increased with negative bias voltage and rf power. The adhesive force of the TiN film formed was in the range of $30{\sim}50N$, and markedly influenced by substrate bias voltage.

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