• Title/Summary/Keyword: Partial Charges

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Solvent Effect on the Nature of the Metallamacrocycles Formed: Formation of Octanuclear and Dodecanuclear Manganese Metalladiazamacrocycles

  • John, Rohith P.;Lee, Kyung-Jin;Lee, Kyung-Jae;Park, Mi-Ra;Lah, Myoung-Soo
    • Bulletin of the Korean Chemical Society
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    • v.28 no.11
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    • pp.2009-2014
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    • 2007
  • The aminolysis of diphenyl thiophosphinic chloride (2) with substituted anilines in acetonitrile at 55.0 oC is investigated kinetically. Kinetic results yield large Hammett ρX (ρnuc = ?3.97) and Bronsted βX (βnuc = 1.40) values. A concerted mechanism involving a partial frontside nucleophilic attack through a hydrogen-bonded, four-center type transition state is proposed on the basis of the primary normal kinetic isotope effects (kH/kD = 1.0-1.1) with deuterated aniline (XC6H4ND2) nucleophiles. The natural bond order charges on P and the degrees of distortion of 42 compounds: chlorophosphates [(R1O)(R2O)P(=O)Cl], chlorothiophosphates [(R1O)(R2O)P(=S)Cl], phosphonochloridates [(R1O)R2P(=O)Cl], phosphonochlorothioates [(R1O)R2P(=S)Cl], chlorophosphinates [R1R2P(=O)Cl], and chlorothiophosphinates [R1R2P(=S)Cl] are calculated at the B3LYP/ 6-311+G(d,p) level in the gas phase.

Optimal Congestion Charges in General Equilibrium (일반균형에서 최적 혼잡통행료)

  • 문동주
    • Journal of Korean Society of Transportation
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    • v.18 no.2
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    • pp.91-101
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    • 2000
  • The optimal congestion charge in transportation economics corresponds to the solution to the welfare maximization Problem for users of a certain road link where congestion takes Place. This congestion charge is in nature the optimal Price of the transportation facility, which is derived by the Partial equilibrium analysis on that facility. Therefore it is not certain that this congestion charge can maximize the well-being of all the users of the total transportation network, since the analysis does not count the impact of the congestion charge on traffic volumes of other links. This study suggests an alternative approach to estimate the optimal congestion charge. The key difference of this study from Previous ones is to derive the solution through the general equilibrium analysis on a market where several transportation facilities as well as Private goods are available to consumers. This approach shows a set of solutions a little different from the Previous one, which are explained below. The optimal congestion charge is derived for two different cases. One is the situation of which the congestion charge is levied on every transportation facility In this case, the optimal solution of each facility should equate the marginal utility of every user to the marginal cost of the corresponding facility. This analysis result in general equilibrium coincides with the Previous analysis result in partial equilibrium. However this result cannot apply to another case of which the charge is imposed only on a certain transportation facility. In this case, the optimal charge on a certain transportation facility should be less than the optimal congestion charge of partial equilibrium analysis.

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Electrochemical Properties of Kaolinite in Aqueous Suspension (수용액중(水溶液中)에서의 Kaolinite 입자(粒子)의 전기화학적(電氣化學的) 성질(性質))

  • Lim, Hyung-Sik;Baham, J.;Volk, V.V.
    • Korean Journal of Soil Science and Fertilizer
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    • v.16 no.4
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    • pp.318-324
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    • 1983
  • Electrochemical properties of Georgia kaolinite in aqueous suspension were studied by ion adsorption, potentiometric titration, and electrophoretic mobility measurements. Kaolinite in 0.001 M and 0.1 M NaCl solution showed qualitatively both pH independent and pH depender negative and positive charges through pH range 2.5-11.0 when dissolved aluminum ions from kaolinite were considered as well as $Na^+$ and $Cl^-$ as index ions. Electrophoretic mobilities (EM) of 0.02 wt. % kaolinite suspension in distilled water and 0.001 M NaCl solution were approximately constant against mobility measuring time consumed in the electrophoresis cell at different pH values, and isoelectric points(IEP) were around pH 4.7. EM values in 0.1 M NaCl solution were positive and constant against mobility measuring time below pH 4; but above pH 4, EM values were negative for the first 10 seconds followed by positive values which became approximately constant through stepped changes after 10 minutes. Hydrated cations may bind to the six- member oxygen ring sites having multiple partial negative charges on the exterior tetrahedral layer surface by both electrostatic and hydrogen bonding force while hydrated anions bind to the partially positively charged hydrogen atoms on the exterior octahedral layer surface. Parts of the aluminol groups on the exterior octahedral layer surface as well as edge faces may be involved in complex reactions and have both anion and cation exchange capacities in the electrolyte solution above pH 4.

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Mobile Telecommunication Policy Analysis of Moon Government In Korea (문재인 정부의 이동통신정책 분석)

  • Shin, Jin
    • Journal of the Korea Institute of Information and Communication Engineering
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    • v.21 no.12
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    • pp.2387-2393
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    • 2017
  • The Moon government, launched in May 2017, regards telecommunication service as part of people's welfare and is trying to save telecommunication costs. However, the direction of policy presented is assessed as symptomatic approach. This is largely attributable to the a partial improvement approach from the framework of the present mobile telecommunication industry. However if we restart from an essential point of view, the result is likely to be much better. The nation's mobile communication costs are not adequate because the government's role was not sufficient. There is a problem with the mobile phone supply chain, the subsidy payment mechanism, and the billing system. Addressing these complex issues requires the establishment of an independent system of handset distribution from telecommunication companies, ban on discriminative subsidies payment, and adoption of volume rate system. Telecommunications Business Act that defines the service charges to normalize the market might be somewhat useful, but the normal application of the Fair Trade Act is more important.

Force Field Parameters for 3-Nitrotyrosine and 6-Nitrotryptophan

  • Myung, Yoo-Chan;Han, Sang-Hwa
    • Bulletin of the Korean Chemical Society
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    • v.31 no.9
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    • pp.2581-2587
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    • 2010
  • Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

Characterizations of Oxide Film Grown by $NH_3/O_2$ Oxidation Method ($NH_3/O_2$산화법으로 성장한 산화막의 특성평가)

    • Journal of the Korean Vacuum Society
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    • v.7 no.2
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    • pp.82-87
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    • 1998
  • In the oxidation process of the $NH_3/O_2$ oxidation method, adding $NH_3$ gas to $O_2$ gas, the detected outlet gases in the reaction quartz chamber are N2, $O_2$ and $H_2O$ and in addition, a very small quantity of $CO_2$, NO and $NO_2$ are detected. Two kinds of species ($O_2$ and H2O) contribute to oxidation, so the growth rate is determined by oxidation temperature and by also partial pressure of the NH3 and $O_2$ gases. The slop of growth rate is identified to be medial and in parallel between that of the dry and wet oxidation. Auger electron spectroscopy (AES) indicates that $NH_3/O_2$ oxide film has a certain stoichiomerty of $SiO_2$, this oxidation method restrains the generation of defects in the $SiO_2/Si$ interface, minimizing fixed charges. The breakdown voltage of $NH_3/O_2$ oxide film (470$\AA$) is 57.5 volts, and the profile of the C-V curve including flat band voltage (0.29 volts) agree with the ideal curve.

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Molecular Dynamics Study to Investigate Ion Selectivity of Functionalized Carbon Nanotube Membranes (기능화된 탄소나노튜브 멤브레인의 이온 선택성에 관한 분자동역학 연구)

  • Suk, Myung Eun
    • Membrane Journal
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    • v.28 no.6
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    • pp.388-394
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    • 2018
  • Carbon nanotube (CNT) based membranes are promising candidates for separation membranes by showing high water transport rate and ion rejection rate according to their radii. The ion selectivity is an important factor to discover the full potential of CNT membranes, and it is affected by the functionalization of CNTs. With multivalent/size ion mixtures, the ion selectivity is affected by not only ion-functional groups interaction but also ion-ion interactions and ion size exclusion in a complex manner. In this study, molecular dynamics simulations are performed to study the ion selectivity of functionalized carbon nanotubes when multivalent/size ions are contained. The permeation energy barriers are calculated by plotting potential of mean force profiles, and various factors, such as CNT size and partial charges, affecting ion selectivity are investigated. The results presented here will be useful for designing CNT membranes for ion separation, biomimetic ion channels, etc.

Electrostatic Formation of Chitosan-Polyacrylate Polyplex for the Preparation of Cross-Linked Hydrogel Particles (이온성 상호작용을 통한 키토산-폴리아크릴산 Polyplex의 형성 및 이를 이용한 하이드로젤 특성 분석)

  • Kim, Yeojin;Kwon, Ji-Yeong;Lee, Sang-Min
    • Journal of the Korean Chemical Society
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    • v.62 no.1
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    • pp.24-29
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    • 2018
  • Despite the great potential for the versatile applications in food industry and medical area, chitosan as a biocompatible cationic polysaccharide has suffered from the limited solubility under physiological condition. Herein, we demonstrated the electrostatic formation of chitosan-based polyplex particles, counterbalanced by polyacrylate as an anionic polyelectrolyte. The resulting polyplex exhibited pH- and composition-dependent changes in their surface charges as measured by zeta potential, which can be employed to provide the interparticle repulsive forces for enhanced colloidal stability in homogeneous solution. Subsequently, amide coupling between the acrylates and glucosamine residues of chitosan inside the polyplex further generated the hydrogel particles, which showed the temperature-sensitive swelling property. This aspect can be attributed to the partial formation of acryl amide residues, which have been generally known to possess the lower critical solution temperature (LCST).

A Study on Analysis of Investment Effects of Farm Mechanization, Korea -Mainly on the Case Study of Saemaeul Farm Mechanization Groups in Nonsan Area, Chungnam Province- (농업기계화(農業機械化)의 투자효과분석(投資效果分析)에 관(關)한 연구(硏究) -충남논산지역(忠南論山地域) 새마을 기계화영농단(機械化營農團)을 중심(中心)으로-)

  • Lim, Jae Hwan;Han, Gwan Soon
    • Korean Journal of Agricultural Science
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    • v.14 no.1
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    • pp.164-185
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    • 1987
  • The Korean economy has been developed rapidly in the course of implementing the five year economic development plans since 1962. Accordingly the industrial and employment structure have been changed from the traditional agriculture to modem industrial economy. In the course of implementing export oriented industrialization policies, rural farm economy has been encountered labour shortage owing to rural farm population drain to urban areas, rural wage hike and pressure on farm operation costs, and possibility of farm productivity decrease. To cope with the above problems the Korean government has supplied farm machinery such as power tillers, tractors, transplanters, binders, combines, dryers and etc. by means of the favorable credit support and subsidies. The main objectives of this study are to identify the investment effects of farm mechanization such as B/C and Internal Rate of Return by machinery and operation patterns, changes of labour requirement per 10a for rice culture since 1965, partial farm budget of rice with and without mechanization, and estimation labour input with full mechanization. To achieve the objectives Saemaeul farm mechanization groups, common ownership and operation, and farms with private ownership and operation were surveyed mainly in Nonsan granary area, Chungnam province. The results of this study are as follows 1. The national average of labor input per 10a of paddy has decreased from 150.1Hr in 1965 to 87.2Hr in 1985 which showes 42% decrease of labour inputs. On the other hand the hours of labour input in Nonsan area have also decreased from 150.1Hr to 92.8Hr, 38% of that in 1965, during the same periods. 2. The possible labor saving hours per 10a of Paddy was estimated at 60 hours by substituting machine power for labor forces in the works of plowing, puddling, transplanting, harvesting and threshing, transporting and drying The labor savings were derived from 92.8 hours in 1986 deducting 30 hours of labor input with full mechanization in Nonsan area. 3. Social benefits of farm mechanization were estimated at 124,734won/10a including increment of rice (10%): 34,064won,labour saving: 65,800won,savings of conventional farm implements: 18,000 won and savings of animal power: 6,870won. 4. Rental charges by works prevailing in the area were 12,000won for land preparation, 15,000won for transplanting with seedlings, 19,500won for combine works and 6,000won for drying paddy. 5. Farm income per 10a of paddy with and without mechanization were amounted to 247,278won and 224,768won respectively. 6. Social rate of return of the machinery were estimated at more than 50% in all operation patterns. On the other hand internal rate of return of the machinery except tractors were also more than 50% but IRR of tractors by operation patterns were equivalent to 0 to 9%. From the view point of farmers financial status, private owner-operation of tractors is considered uneconomical. Tractor operation by Saemaeul mechanization groups would be economical considering the government subsidy, 40% of tractor price. 7. Farmers recommendations for the government that gained through field operation of farm machinery are to train maintenance technology for rural youth, to standardize the necessary parts of machinery, to implement price tag system, to intercede spare parts and provide marketing information to farmers by rural institutions as RDA,NACF,GUN office and FLIA.

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