• Title/Summary/Keyword: Atomic parameters

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Prediction of Hydroxyl Substitution Site(s) of Phenol, Monochlorophenols and 4-Chloronitrobenzene by Atomic Charge Distribution Calculations

  • Lee, Byung-Dae;Lee, Min-Joo
    • Bulletin of the Korean Chemical Society
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    • v.30 no.4
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    • pp.787-790
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    • 2009
  • The predictions of the radical reaction sites for phenol, 2-, 3- and 4-chlorophenols (CPs) and 4-chloronitrobenzene (CNB) were studied by atomic charge distribution calculations. The atomic charge distributions on each atom of these molecules were obtained using the CHelpG and MK (Merz-Kollman/Singh) methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained hydroxyl addition site(s) and the calculated atomic charges on carbon atoms of phenol and CPs, we found that hydroxyl substitution by oxidation reaction mainly occurred to the carbon(s) with high atomic charges. With these results, we were easily able to predict the position(s) of the ·OH reaction site(s) of phenol, CPs and CNB through atomic charge distribution calculations.

Determination of a Minimum Detectable Activity through a Measurement of Pu Isotopes in Environmental Samples

  • Lee, M. H.;Jung, E. C.;Song, K.S.
    • Bulletin of the Korean Chemical Society
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    • v.29 no.6
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    • pp.1162-1166
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    • 2008
  • In this paper, several parameters affecting the sensitivity and determining the minimum detectable activity (MDA) for the measurement of the Pu isotopes were investigated. Among the parameters affecting the determination of the MDA values for the Pu isotopes in the environmental samples, amounts of the samples appeared to be crucial factors in decreasing the MDA values. The MDA for the Pu isotopes in the environmental samples were calculated by varying the counting time of the samples and background. The results obtained in this study can be used for an environmental radiation monitoring program regarding the level of concern for a radionuclide beyond which some action may need to be taken.

Interfacial Wave Characteristics for Countercurrent Stratified Air-Water Flow in a Horizontal Pipe

  • Chung, Heung-June;Chun, Se-Young;Chung, Moon-Ki;No, Hee-Cheon
    • Nuclear Engineering and Technology
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    • v.28 no.4
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    • pp.379-389
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    • 1996
  • To experimentally investigate the several wave patterns for the horizontal countercurrent stratified air-water flow, a series of systematic experimental studies have been performed. The experiments are carried out in a horizontal pipe with 4m in length and 102mm in inner diameter. The oater and air superficial velocities vary from 0.0004 to 0.0204 and from 0 to 6m/s, respectively. The instantaneous water thickness is measured by parallel-wire conductance probes, and the wave field is recorded by high speed video camera. Also, to evaluate the wave effect on interfacial friction factor, the pressure drop is measured. Statistical data anal)sis is accomplished in order to obtain the fundamental wave parameters such as un amplitude, length and velocity, and spatial growth factor. By using these statistical parameters, the wave regime boundaries can be verified.

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Calculation of Proton-Induced Reactions on Ti, Fe, Cu and Mo up to 60 MeV for TLA Application

  • Kim, Doohwan;Lee, Young-Ouk;Jonghwa Chang
    • Nuclear Engineering and Technology
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    • v.31 no.6
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    • pp.595-607
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    • 1999
  • The reaction cross-sections of $^{nat}$Ti(p,X)$^{48}$ V, $^{nat}$Fe(p,X)$^{56}$ Co, $^{nat}$Cu(p,X)$^{65}$ Zn and $^{nat}$Mo(p,X)$^{96}$ Tc for TLA application are calculated in the frame of the ECIS-GNASH code system up to 60 MeV. The calculated results are compared with the experimental data taken from the EXFOR at the NEA Data Bank. A preliminary calculation with the global optical parameters of Varner et al. shows considerable differences from the experimental data at low energy range. The global optical parameters for the imaginary volume potential and the diffuseness of the imaginary potential are adjusted to achieve a better description of the experimental data in the vicinities of peak position below 16 MeV. 16 MeV.

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Reference Spent Fuel and Its Characteristics for a Deep Geological Repository Concept Development

  • Choi, Jong-Won;Ko, Won-Il;Kang, Chul-Hyung
    • Nuclear Engineering and Technology
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    • v.31 no.6
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    • pp.23-38
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    • 1999
  • This study addresses the reference spent fuel and its characteristics for developing a geological repository concept. As a disposal capacity of the reference repository system to be developed, spent fuel inventories were projected based on the basis of the Nuclear Energy Plan of the Long-term National Power Program. The reference spent fuel encompassing a variability in characteristics of all existing and future spent fuels of interest was defined. Key parameters in the reference fuel screening processes were the nuclear and mechanical design parameters and the burnup histories for existing spent fuels as of 1996 and for future spent fuels with the more extended burnup the initial enrichment and its expected turnup. The selected reference fuel was characterized in terms of initial enrichment, bumup, dimension, gross weight and age. Also the isotopic composition and the radiological properties are quantitatively identified. This information provided in this study could be used as input for repository system development and performance assessment and applied in fuel material balance evaluation for the various types of back-end fuel cycle studies.

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Optimization of Nano-machining parameters using Acoustic Emission and Taguchi Method (음향방출과 다구찌 방법을 이용한 나노머시닝 가공조건의 최적화)

  • 손정무;이성환;최장은
    • Proceedings of the Korean Society of Machine Tool Engineers Conference
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    • 2003.04a
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    • pp.50-55
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    • 2003
  • Atomic force microscope(AFM) techniques are increasingly used for tribological studies of engineering surfaces at scales ranging from atomic and molecular to microscale. AFM with suitable tips is being used for nanofabrication nanomachining purposes. In this paper, machining characteristics of silicon have been investigated by nano indentation and nano scratch. Mechanisms of material removal on the microscale are studied and the Taguchi method is introduced to acquire optimum parameters for nanomachining. This work shows effectiveness of the Taguchi method in nanomachining. Also, Acoustic Emission(AE) is introduced for the monitoring of nanomachining.

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Optimization of Nano Machining Parameters Using Acoustic Emission and the Taguchi Method (음향방출과 다구찌 방법을 이용한 나노머시닝 가공조건의 최적화)

  • 이성환;손정무
    • Journal of the Korean Society for Precision Engineering
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    • v.21 no.3
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    • pp.163-170
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    • 2004
  • Atomic force microscope (AFM) techniques are increasingly used fur tribological studies of engineering surfaces at scales ranging from atomic and molecular to micro-scale. Recently, AFM with suitable tips is being used for nano fabrication/nano machining purposes. In this paper, machining characteristics of silicon were investigated by nano indentation and nano scratch. Nano-scale material removal mechanisms are studied and the Taguchi method was introduced to acquire optimum parameters for nano machining. Also, Acoustic Emission (AR) is used for the monitoring of nano machining.

Neutronic analysis of control rod effect on safety parameters in Tehran Research Reactor

  • Torabi, Mina;Lashkari, A.;Masoudi, Seyed Farhad;Bagheri, Somayeh
    • Nuclear Engineering and Technology
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    • v.50 no.7
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    • pp.1017-1023
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    • 2018
  • The measurement and calculation of neutronic parameters in nuclear research reactors has an important influence on control and safety of the nuclear reactor. The power peaking factors, reactivity coefficients and kinetic parameters are the most important neutronic parameter for determining the state of the reactor. The position of the control shim safety rods in the core configuration affects these parameters. The main purpose of this work is to use the MTR_PC package to evaluate the effect of the partially insertion of the control rod on the neutronic parameters at the operating core of the Tehran Research Reactor. The simulation results show that by increasing the insertion of control rods (bank) in the core, the absolute values of power peaking factor, reactivity coefficients and effective delayed neutron fraction increased and only prompt neutron life time decreased. In addition, the results show that the changes of moderator temperature coefficients value versus the control rods positions are very significant. The average value of moderator temperature coefficients increase about 98% in the range of 0-70% insertion of control rods.

Evaluation of Monkman-Grant Parameters for Type 316LN and Modified 9Cr-Mo Stainless Steels

  • Kim, Woo-Gon;Kim, Sung-Ho;Ryu, Woo-Seog
    • Journal of Mechanical Science and Technology
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    • v.16 no.11
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    • pp.1420-1427
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    • 2002
  • The Monkman-Grant (M-G) and its modified parameters were evaluated for type 316LN and modified 9Cr-Mo stainless steels prepared with minor element variations. Several sets of creep data for the two alloy systems were obtained by constant-load creep tests in 550~650$\^{C}$ temperature range. The M-G parameters, m, m', C, and C' were proposed and discussed for the two alloy systems. The m value of the M-C relation was 0.90 in type 316LN steel and 0.84 in modified 9Cr-Mo steel. The m' value of the modified relation was 0.94 in type 316LN steel and 0.89 in 9Cr-Mo steel. Although creep fracture modes and creep properties between type 316LN and modified 9Cr-Mo steels showed a basic difference, the M-G and its modified relations demonstrated linearity quite well. The m' of modified relation almost overlapped regardless of the creep testing conditions and chemical variations in the two alloy systems, and the parameter m' was closer to unity than that of the M-G relation.

Coal Petrological Characteristics of Korean Coal (국내탄의 석탄암석학적 특성)

  • Park, Hong Soo;Park, Suk Whan
    • Economic and Environmental Geology
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    • v.22 no.2
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    • pp.141-150
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    • 1989
  • In order to make economic and geological evaluation of coal in Korea, proximate and ultimate analyses were carried out as well as coal petrological studies such as maceral analyses, vitrinite reflectance and sporinite fluorescence measurement. The coeffcient of correlation between each factor of both conventional utilization and coal petrological parameters were studied as in Table 5 and 6. Their conclusions were as follow: (1) for anthracite, the good parameters of coal rank are mean vitrinite reflectance, carbon content, hydrogen content and H/C atomic ratio: (2) for brown coal and sub-bituminous coal, the good parameters of coal rank are carbon content, calorific value, moisture content, hydrogen content, oxygen content and O/C atomic ratio as well as vitrinite reflectance and sporinite fluorescence. An attempt is made to infer the coalforming environment by utilization of coal petrological analyses and to make comparison of coal analyses with proximate and ultimate analyses throughout the island arc region including Japan, Philippine and Indonesia and continental region including USA, Canada and Australia. As a result, meceral composition of Paleozoic and Mesozoic anthracite are similar to that of the Paleozoic continental coals, which were formed under dry conditions or low water table, but the coalification degree suddenly increased during Daebo orogeny (middle Jurassic to lower Cretaceous). The Tertiary coal resembles those of Tertiary island arc region coal characterized by higher calorific value, volatile matter content and H/C atomic ratio and by the formation of coal under wet conditions or higher water table.

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