• Title/Summary/Keyword: Bond Model

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Adhesion of Model Molecules to Metallic Surfaces, the Implications for Corrosion Protection

  • de Wit, J.H.W.;van den Brand, J.;de Wit, F.M.;Mol, J.M.C.
    • Corrosion Science and Technology
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    • v.7 no.1
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    • pp.50-60
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    • 2008
  • The majority of the described experimental results deal with relatively pure aluminium. Variations were made in the pretreatment of the aluminum substrates and an investigation was performed on the resulting changes in oxide layer composition and chemistry. Subsequently, the bonding behavior of the surfaces was investigated by using model adhesion molecules. These molecules were chosen to represent the bonding functionality of an organic polymer. They were applied onto the pretreated surfaces as a monolayer and the bonding behavior was studied using infrared reflection absorption spectroscopy. A direct and clear relation was found between the hydroxyl fraction on the oxide surfaces and the amount of molecules that subsequently bonded to the surface. Moreover, it was found that most bonds between the oxide surface and organic functional groups are not stable in the presence of water. The best performance was obtained using molecules, which are capable of chemisorption with the oxide surface. Finally, it was found that freshly prepared relatively pure aluminum substrates, which are left in air, rapidly lose their bonding capacity towards organic functional groups. This can be attributed to the adsorption of contamination and water to the oxide surface. In addition the adhesion of a typical epoxy-coated aluminum system was investigated during exposure to water at different temperatures. The coating was found to quite rapidly lose its adhesion upon exposure to water. This rapid loss of adhesion corresponds well with the data where it was demonstrated that the studied epoxy coating only bonds through physisorptive hydrogen bonding, these bonds not being stable in the presence of water. After the initial loss the adhesion of the coating was however found to recover again and even exceeded the adhesion prior to exposure. The improvement could be ascribed to the growth of a thin oxyhydroxide layer on the aluminum substrate, which forms a new, water-stable and stronger bond with the epoxy coating. Two routes for improvement of adhesion are finally decribed including an interphasial polymeric thin layer and a treatment in boiling water of the substrate before coating takes place. The adhesion properties were finely also studied as a function of the Mg content of the alloys. It was shown that an enrichment of Mg in the oxide could take place when Mg containing alloys are heat-treated. It is expected that for these alloys the (hydr)oxide fraction also depends on the pre-treatment and on the distribution of magnesium as compared to the aluminium hydroxides, with a direct impact on adhesive properties.

Pharmacophore Mapping and Virtual Screening for SIRT1 Activators

  • Sakkiah, Sugunadevi;Krishnamoorthy, Navaneethakrishnan;Gajendrarao, Poornima;Thangapandian, Sundarapandian;Lee, Yun-O;Kim, Song-Mi;Suh, Jung-Keun;Kim, Hyong-Ha;Lee, Keun-Woo
    • Bulletin of the Korean Chemical Society
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    • v.30 no.5
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    • pp.1152-1156
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    • 2009
  • Silent information regulator 2 (Sir2) or sirtuins are NAD(+)-dependent deacetylases, which hydrolyze the acetyllysine residues. In mammals, sirtuins are classified into seven different classes (SIRT1-7). SIRT1 was reported to be involved in age related disorders like obesity, metabolic syndrome, type II diabetes mellitus and Parkinson’s disease. Activation of SIRT1 is one of the promising approaches to treat these age related diseases. In this study, we have used HipHop module of CATALYST to identify a series of pharmacophore models to screen SIRT1 enhancing molecules. Three molecules from Sirtris Pharmaceuticals were selected as training set and 607 sirtuin activator molecules were used as test set. Five different hypotheses were developed and then validated using the training set and the test set. The results showed that the best pharmacophore model has four features, ring aromatic, positive ionization and two hydrogen-bond acceptors. The best hypothesis from our study, Hypo2, screened high number of active molecules from the test set. Thus, we suggest that this four feature pharmacophore model could be helpful to screen novel SIRT1 activator molecules. Hypo2-virtual screening against Maybridge database reveals seven molecules, which contains all the critical features. Moreover, two new scaffolds were identified from this study. These scaffolds may be a potent lead for the SIRT1 activation.

A STRAIN GAUGE ANALYSIS OF IMPLANT-SUPPORTED CANTILEVERED FIXED PROSTHESIS UNDER DISTAL STATIC LOAD

  • Sohn, Byoung-Sup;Heo, Seong-Joo;Chang, Ik-Tae;Koak, Jai-Young;Kim, Seong-Kyun
    • The Journal of Korean Academy of Prosthodontics
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    • v.45 no.6
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    • pp.717-723
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    • 2007
  • Statement of problem. Unreasonable distal cantilevered implant-supported prosthesis can mask functional problems of reconstruction temporarily, but it can cause serious strain and stress around its supported implant and surrounding alveolar bone. Purpose. The purpose of this study was to evaluate strain of implants supporting distal cantilevered fixed prosthesis with two different cantilevered length under distal cantilevered static load. Material and methods. A partially edentulous mandibular test model was fabricated with auto-polymerizing resin (POLYUROCK; Metalor technologies, Stuttgart, Swiss) and artificial denture teeth (Endura; Shofu inc., Kyoto, Japan). Two implants-supported 5-unit screw-retained cantilevered fixed prosthesis was made using standard methods with Type III gold alloy (Harmony C&B55; Ivoclar-vivadent, Liechtenstein, Germany) for superstructure and reinforced hard resin (Tescera; Ivoclar-vivadent, Liechtenstein, Germany) for occlusal material. Two strain gauges (KFG-1-120-C1-11L1M2R; KYOWA electronic instruments, Tokyo, Japan) were then attached to the mesial and the distal surface of each standard abutment with adhesive (M-bond 200; Tokuyama, Tokyo, Japan). Total four strain gauges were attached to test model and connected to dynamic signal conditioning strain amplifier (CTA1000; Curiotech inc., Paju, Korea). The stepped $20{\sim}100$ N in 25 N increments, cantilevered static load 8mm apart (Group I) or 16mm apart (Group II), were applied using digital push-pull gauge (Push-Pull Scale & Digital Force Gauge, Axis inc., Seoul, Korea). Each step was performed ten times and every strain signal was monitored and recorded. Results. In case of Group I, the strain values were surveyed by $80.7{\sim}353.8{\mu}m$ in Ch1, $7.5{\sim}47.9{\mu}m/m$ in Ch2, $45.7{\sim}278.6{\mu}m/m$ in Ch3 and $-212.2{\sim}718.7{\mu}m/m$ in Ch4 depending on increasing cantilevered static load. On the other hand, the strain values of Group II were surveyed by $149.9{\sim}612.8{\mu}m/m$ in Ch1, $26.0{\sim}168.5{\mu}m/m$ in Ch2, $114.3{\sim}632.3{\mu}m/m$ in Ch3, and $-323.2{\sim}-894.7{\mu}m/m$ in Ch4. Conclusion. A comparative statistical analysis using paired sample t-test about Group I Vs Group II under distal cantilevered load shows that there are statistical significant differences for all 4 channels (P<0.05).

Survival analysis on the business types of small business using Cox's proportional hazard regression model (콕스 비례위험 모형을 이용한 중소기업의 업종별 생존율 및 생존요인 분석)

  • Park, Jin-Kyung;Oh, Kwang-Ho;Kim, Min-Soo
    • Journal of the Korean Data and Information Science Society
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    • v.23 no.2
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    • pp.257-269
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    • 2012
  • Global crisis expedites the change in the environment of industry and puts small size enterprises in danger of mass bankruptcy. Because of this, domestic small size enterprises is an urgent need of restructuring. Based on the small business data registered in the Credit Guarantee Fund, we estimated the survival probability in the context of the survival analysis. We also analyzed the survival time which are distinguished depending on the types of business in the small business. Financial variables were also conducted using COX regression analysis of small businesses by types of business. In terms of types of business wholesale and retail trade industry and services were relatively high in the survival probability than light, heavy, and the construction industries. Especially the construction industry showed the lowest survival probability. In addition, we found that construction industry, the bigger BIS (bank of international settlements capital ratio) and current ratio are, the smaller default-rate is. But the bigger borrowing bond is, the bigger default-rate is. In the light industry, the bigger BIS and ROA (return on assets) are, the smaller a default-rate is. In the wholesale and retail trade industry, the bigger bis and current ratio are, the smaller a default-rate is. In the heavy industry, the bigger BIS, ROA, current ratio are, the smaller default-rate is. Finally, in the services industry, the bigger current ratio is, the smaller a default-rate is.

Evaluation of Tensions and Prediction of Deformations for the Fabric Reinforeced -Earth Walls (섬유 보강토벽체의 인장력 평가 및 변형 예측)

  • Kim, Hong-Taek;Lee, Eun-Su;Song, Byeong-Ung
    • Geotechnical Engineering
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    • v.12 no.4
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    • pp.157-178
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    • 1996
  • Current design methods for reinforced earth structures take no account of the magnitude of the strains induced in the tensile members as these are invariably manufactured from high modulus materials, such as steel, where straits are unlikely to be significant. With fabrics, however, large strains may frequently be induced and it is important to determine these to enable the stability of the structure to be assessed. In the present paper internal design method of analysis relating to the use of fabric reinforcements in reinforced earth structures for both stress and strain considerations is presented. For the internal stability analysis against rupture and pullout of the fabric reinforcements, a strain compatibility analysis procedure that considers the effects of reinforcement stiffness, relative movement between the soil and reinforcements, and compaction-induced stresses as studied by Ehrlich 8l Mitchell is used. I Bowever, the soil-reinforcement interaction is modeled by relating nonlinear elastic soil behavior to nonlinear response of the reinforcement. The soil constitutive model used is a modified vertsion of the hyperbolic soil model and compaction stress model proposed by Duncan et at., and iterative step-loading approach is used to take nonlinear soil behavior into consideration. The effects of seepage pressures are also dealt with in the proposed method of analy For purposes of assessing the strain behavior oi the fabric reinforcements, nonlinear model of hyperbolic form describing the load-extension relation of fabrics is employed. A procedure for specifying the strength characteristics of paraweb polyester fibre multicord, needle punched non-woven geotHxtile and knitted polyester geogrid is also described which may provide a more convenient procedure for incorporating the fablic properties into the prediction of fabric deformations. An attempt to define improvement in bond-linkage at the interconnecting nodes of the fabric reinforced earth stracture due to the confining stress is further made. The proposed method of analysis has been applied to estimate the maximum tensions, deformations and strains of the fabric reinforcements. The results are then compared with those of finite element analysis and experimental tests, and show in general good agreements indicating the effectiveness of the proposed method of analysis. Analytical parametric studies are also carried out to investigate the effects of relative soil-fabric reinforcement stiffness, locked-in stresses, compaction load and seepage pressures on the magnitude and variation of the fabric deformations.

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Simultaneous estimation of fatty acids contents from soybean seeds using fourier transform infrared spectroscopy and gas chromatography by multivariate analysis (적외선 분광스펙트럼 및 기체크로마토그라피 분석 데이터의 다변량 통계분석을 이용한 대두 종자 지방산 함량예측)

  • Ahn, Myung Suk;Ji, Eun Yee;Song, Seung Yeob;Ahn, Joon Woo;Jeong, Won Joong;Min, Sung Ran;Kim, Suk Weon
    • Journal of Plant Biotechnology
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    • v.42 no.1
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    • pp.60-70
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    • 2015
  • The aim of this study was to investigate whether fourier transform infrared (FT-IR) spectroscopy can be applied to simultaneous determination of fatty acids contents in different soybean cultivars. Total 153 lines of soybean (Glycine max Merrill) were examined by FT-IR spectroscopy. Quantification of fatty acids from the soybean lines was confirmed by quantitative gas chromatography (GC) analysis. The quantitative spectral variation among different soybean lines was observed in the amide bond region ($1,700{\sim}1,500cm^{-1}$), phosphodiester groups ($1,500{\sim}1,300cm^{-1}$) and sugar region ($1,200{\sim}1,000cm^{-1}$) of FT-IR spectra. The quantitative prediction modeling of 5 individual fatty acids contents (palmitic acid, stearic acid, oleic acid, linoleic acid, linolenic acid) from soybean lines were established using partial least square regression algorithm from FT-IR spectra. In cross validation, there were high correlations ($R^2{\geq}0.97$) between predicted content of 5 individual fatty acids by PLS regression modeling from FT-IR spectra and measured content by GC. In external validation, palmitic acid ($R^2=0.8002$), oleic acid ($R^2=0.8909$) and linoleic acid ($R^2=0.815$) were predicted with good accuracy, while prediction for stearic acid ($R^2=0.4598$), linolenic acid ($R^2=0.6868$) had relatively lower accuracy. These results clearly show that FT-IR spectra combined with multivariate analysis can be used to accurately predict fatty acids contents in soybean lines. Therefore, we suggest that the PLS prediction system for fatty acid contents using FT-IR analysis could be applied as a rapid and high throughput screening tool for the breeding for modified Fatty acid composition in soybean and contribute to accelerating the conventional breeding.

Pervaporation Separation of Ethanol Aqueous Solution through Carbonate-type Polyurethane Membrane II. The Effect of Pendent Anionic Group (카보네이트형 폴리우레탄막을 이용한 에탄올 수용액의 투과증발분리 II. 음이온성기에 의한 영향)

  • Han, In Ki;Oh, Boo Keum;Lee, Young Moo;Noh, Si Tae
    • Applied Chemistry for Engineering
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    • v.3 no.4
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    • pp.595-604
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    • 1992
  • Carbonate-type polyurethane resins containing anionic moieties were systhesized from NCO-terminated prepolymer method. Membranes were manufactured from the polymer solution and the separation of aqueous ethanol solution was investigated. To enhance the property of urethane resin, carbonate-type polyol(PTMCG) was used. ${\alpha}^{\prime},{\alpha}^{{\prime}{\prime}}$-dimethylolpropionic acid was used as a chain extender to increase the hydrophilicily of the urethane membrane. The ionization of the pendent carboxylic groups in urethane resin was carried out using trimthylamine. To confirm the formation of anionic groups in urethane resin, IR spectra of model compounds were compared with those of urethane resins. It was confirmed that the concentration of hard segment and hydrogen bond contributed to the property of the concentration of hard segment and hydrogen bond contributed to the property of urethane resin in which the mole ratio of chain extender and polyol was from 3:1 to urethane resin in which the mole ratio of chain extender and polyol was from 3:1 to 5:1. The carbonate-type polyurethane containing pendent carboxylic grop(PU) had Tg of around-$25^{\circ}C$ and Tm, $45^{\circ}C$ measured by DSC. Transition temperatures of one containing pendent anionic group(APU) prepared from the ionization of PU shifted to $8{\sim}10^{\circ}C$ lower temperature region than those of PU. Pervaporation membrane was prepared through the casting method. N, N-dimethylformamide (DMF) were used as a solvent and hexamethylene diisocyanate(HMDl) as a crosslinking agent. Swelling degree increased with ethanol concentration in mixure and the control of the swelling degree of the membrane could be achieved by crossliking. The results of pervaporation were as follows : separation factor, 2.3~9.8 ; flux, $27{\sim}79.5g/m^2hr$. Pervaporation separation capacity could be enhanced by reducing the molecular weight of polyol from 2,000 to 1,000.

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Understanding the Protox Inhibition Activity of Novel 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene Derivatives Using Comparative Molecular Similarity Indices Analysis (CoMSIA) Methodology (비교 분자 유사성 지수분석(CoMSIA) 방법에 따른 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chlore-4-fluorobenzene 유도체들의 Protox 저해 활성에 관한 이해)

  • Song, Jong-Hwan;Park, Kyung-Yong;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.47 no.4
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    • pp.414-421
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    • 2004
  • 3D QSAR studies for protox inhibition activities against root and shoot of the rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli) by a series of new 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives were conducted based on the results (Sung, N. D. et al.'s, (2004) J. Korean Soc. Appl. Biol. Chem. 47(3), 351-356) using comparative molecular similarity indices analysis (CoMSIA) methodology. Four CoMSIA models, without hydrogen bond donor field for the protox inhibition activities against root and shoot of the two plants, were derived from the combination of several fields using steric field, hydrophobic field, hydrogen bond acceptor field, LUMO molecular orbital field, dipole moment (DM) and molar refractivity (MR) as additional descriptors. The predictabilities and fitness of CoMSIA models for protox inhibition activities against barnyard-grass were higher than that of rice plant. The statistical results of these models showed the best predictability of the protox inhibition activities against barnyard-grass based on the cross-validated value $r^2\;_{cv}\;(q^2=0.635{\sim}0.924)$, non cross-validated, conventional coefficient $r^2\;_{ncv.}$ value $(r^2=0.928{\sim}0.977)$ and PRESS value $(0.255{\sim}0.273)$. The protox inhibition activities exhibited a strong correlation with the steric $(5.4{\sim}15.7%)$ and hydrophobic $(68.0{\sim}84.3%)$ factors of the molecules. Particularly, the CoMSIA models indicated that the groups of increasing steric bulk at ortho-position on the C-phenyl ring will enhance the protox inhibition activities against barnyard-grass and subsequently increase the selectivity.

Understanding the protox inhibition activity of novel 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives using comparative molecular field analysis (CoMFA) methodology (비교 분자장 분석 (CoMFA) 방법에 따른 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluoro-benzene 유도체들의 Protox 저해 활성에 관한 이해)

  • Sung, Nack-Do;Song, Jong-Hwan;Yang, Sook-Young;Park, Kyeng-Yong
    • The Korean Journal of Pesticide Science
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    • v.8 no.3
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    • pp.151-161
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    • 2004
  • Three dimensional quantitative structure-activity relationships (3D-QSAR) studies for the protox inhibition activities against root and shoot of rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli) by a series of new A=3,4,5,6-tetrahydrophthalimino, B=3-chloro-4,5,6,7-tetrahydro-2H-indazolyl and C=3,4-dimethylmaleimino group, and R-group substituted on the phenyl ring in 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2chloro-4-fluorobenzene derivatives were performed using comparative molecular field analyses (CoMFA) methodology with Gasteiger-Huckel charge. Four CoMFA models for the protox inhibition activities against root and shoot of the two plants were generated using 46 molecules as training set and the predictive ability of the each models was evaluated against a test set of 8 molecules. And the statistical results of these models with combination (SIH) of standard field, indicator field and H-bond field showed the best predictability of the protox inhibition activities based on the cross-validated value $r^2_{cv.}$ $(q^2=0.635\sim0.924)$, conventional coefficient $(r^2_{ncv.}=0.928\sim0.977)$ and PRESS value $(0.091\sim0.156)$, respectively. The activities exhibited a strong correlation with steric $(74.3\sim87.4%)$, electrostatic $(10.10\sim18.5%)$ and hydrophobic $(1.10\sim8.30%)$ factors of the molecules. The steric feature of molecule may be an important factor for the activities. We founded that an novel selective and higher protox inhibitors between the two plants may be designed by modification of X-subsitutents for barnyardgrass based upon the results obtained from CoMFA analyses.

The Macroeconomic Impacts of Korean Elections and Their Future Consequences (선거(選擧)의 거시경제적(巨視經濟的) 충격(衝擊)과 파급효과(波及效果))

  • Shim, Sang-dal;Lee, Hang-yong
    • KDI Journal of Economic Policy
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    • v.14 no.1
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    • pp.147-165
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    • 1992
  • This paper analyzes the macroeconomic effects of elections on the Korean economy and their future ramifications. It measures the shocks to the Korean economy caused by elections by taking the average of sample forecast errors from four major elections held in the 1980s. The seven variables' Bayesian Vector Autoregression Model which includes the Monetary Base, Industrial Production, Consumption, Consumer Price, Exports, and Investment is based on the quarterly time series data starting from 1970 and is updated every quarter before forecasts are made for the next quarter. Because of this updating of coefficients, which reflects in part the rapid structural changes of the Korean economy, this study can capture the shock effect of elections, which is not possible when using election dummies with a fixed coefficient model. In past elections, especially the elections held in the 1980s, $M_2$ did not show any particular movement, but the currency and base money increased during the quarter of the election was held and the increment was partly recalled in the next quarter. The liquidity of interest rates as measured by corporate bond yields fell during the quarter the election and then rose in the following quarter, which is somewhat contrary to the general concern that interest rates will increase during election periods. Manufacturing employment fell in the quarter of the election because workers turned into campaigners. This decline in employment combined with voting holiday produce a sizeable decline in industrial production during the quarter in which elections are held, but production catches up in the next quarter and sometimes more than offsets the disruption caused during the election quarter. The major shocks to price occur in the previous quarter, reflecting the expectational effect and the relaxation of government price control before the election when we simulate the impulse responses of the VAR model, imposing the same shocks that was measured in the past elections for each election to be held in 1992 and assuming that the elections in 1992 will affect the economy in the same manner as in the 1980s elections, 1992 is expected to see a sizeable increase in monetary base due to election and prices increase pressure will be amplified substantially. On the other hand, the consumption increase due to election is expected to be relatively small and the production will not decrease. Despite increased liquidity, a large portion of liquidity in circulation being used as election funds will distort the flow of funds and aggravate the fund shortage causing investments in plant and equipment and construction activities to stagnate. These effects will be greatly amplified if elections for the head of local government are going to be held this year. If mayoral and gubernatorial elections are held after National Assembly elections, their effect on prices and investment will be approximately double what they normally will have been have only congressional and presidential elections been held. Even when mayoral and gubernatorial elections are held at the same time as congressional elections, the elections of local government heads are shown to add substantial effects to the economy for the year. The above results are based on the assumption that this year's elections will shock the economy in the same manner as in past elections. However, elections in consecutive quarters do not give the economy a chance to pause and recuperate from past elections. This year's elections may have greater effects on prices and production than shown in the model's simulations because campaigners' return to industry may be delayed. Therefore, we may not see a rapid recall of money after elections. In view of the surge in the monetary base and price escalation in the periods before and after elections, economic management in 1992 should place its first priority on controlling the monetary aggregate, in particular, stabilizing the growth of the monetary base.

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