• Title/Summary/Keyword: Theoretical chemistry

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Application of Response Surface Methodology for Optimization of Nature Dye Extraction Process (천연색소 추출공정 최적화를 위한 반응표면분석법의 적용)

  • Lee, Seung Bum;Lee, Won Jae;Hong, In Kwon
    • Applied Chemistry for Engineering
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    • v.29 no.3
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    • pp.283-288
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    • 2018
  • As the use of environmentally friendly and non-disease natural pigments grows, various methods for extracting natural pigments have been studied. The natural color was extracted from parsley, a vegetable ingredient containing natural dyes. Target color codes of green series of natural dyes extracted as variables #50932C (L = 55.0, a = -40.0, b = 46.0) were set with the pH and temperature of extracted natural color coordinates (of the extracted), and the quantitative intensities of natural dyes were analyzed. During the colorimetric analysis predicted by the reaction surface analysis method, a color coordinate analysis was conducted under the optimal conditions of pH 8.0 and extraction temperature of $60.9^{\circ}C$. Under these conditions, predicted figures of L, a, and b were 55.0, -36.3, and 36.8, respectively, while actual experimental ones confirmed were 69.0, -35.9, and 31.4, respectively. In these results, the theory accuracy and actual error rate were confirmed to be 73.0 and 13.8%, respectively. The theoretical optimization condition of the color difference (${\Delta}E$) was at the pH of 9.2 and extraction temperature of $55.2^{\circ}C$. Under these conditions the predicted ${\Delta}E$ figure was 12.4 while the experimental one was 13.0. The difference in color analysis showed 97.5% of the theoretical accuracy and 4.5% of the actual error rate. However, the combination of color coordinates did not represent a desired target color, but rather close to the targeted color by means of an arithmetic mean. Therefore, it can be said that when the reaction surface analysis method was applied to the natural dye extraction process, the use of color coordinates as a response value can be a better method for optimizing the dye extraction process.

Studies on utilization of agricultural waste products -Part 3. Separation of phytin from defatted rice bran- (농업부산물(農業副産物)의 이용성향상(利用性向上)에 관(關)한 연구(硏究) -제3보(第3報) 탈지미강(脫脂米糠)부터 phytin 분리(分離)-)

  • Shin, Jai-Doo
    • Applied Biological Chemistry
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    • v.9
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    • pp.71-81
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    • 1968
  • Defatted rice bran is mixed with diluted acid solution, the mixture is agitated some hrs. at constant temparature. After the mixture is filtered, thus filtrate is obtained. This filtrate is phytin extract solution. (Test-1) The alkali is added to this filtrate and filtered out, then the precipitation of phytin is obtained. (Test-2) At the test-1, the effect of kind of acid, conc. of acid, amount of extract sol'n., time of extraction, temp. of extraction, to the extract amount of phytin is tested. Consequently, the following facts are known. 1. Amount of phytin extract is greater HCI extraction than $H_{2}SO_4$ extraction. 2. At 0.3% HCI, the amount of phytin extract is greatest of all HCl extraction. 3. The sufficient amount of acid solution is 8-10 times of amount of defatted rice bran. 4. The time of extraction at room temperature is sufficient 8-12 hrs. 5. When extract temperature is $20-30^{\circ}C$, the amount of phytin extraction is greater of all temp. 6, When defatted rice bran 20 g is shanken with 160 ml of 0.3% HCl for 10 hr. at room temp., in this case the amount of phytin extract is 11.34% of defatted rice bran, it is 93% of theoretical yield. At the test-2 the effect of kind of precipitation agent, degree of nutralization to the amount of phytin prcipitation is tested. 1. Degree of nut. is best at pH 6.8-7.0. 2. When use of $Ca(OH)_2$ the amount of phytin precipitation is more than use of KOH, NaOH, or $NH_{4}OH$. 3. At pH 6.0-7.2, the solubility of phytin is followed. K-phytate > $NH_{4}-phytate$ > Na-phytate > Ca-phytate 4. When phytin extract solution is nutralized with $Ca(OH)_2$ to pH 7.0, the amount of phytin precipitation is 94.78% of theoretical yield.

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Studies on the analysis of phytin by the Chelatometric method (Chelate 법(法)에 의(依)한 Phytin 분석(分析)에 관(關)한 연구(硏究))

  • Shin, Jai-Doo
    • Applied Biological Chemistry
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    • v.10
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    • pp.1-13
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    • 1968
  • Phytin is a salt(mainly calcium and magnesium) of phytic acid and its purity and molecular formula can be determined by assaying the contents of phosporus, calcium and magnesium in phytin. In order to devise a new method for the quantitative analysis of the three elements in phytin, the chelatometric method was developed as follows: 1) As the pretreatment for phytin analysis, it was ashfied st $550{\sim}600^{\circ}C$ in the presence of concentrated nitric acid. This dry process is more accurate than the wet process. 2) Phosphorus, calcium and megnesium were analyzed by the conventional and the new method described here, for the phytin sample decomposed by the dry process. The ashfied phytin solution in hydrochloric acid was partitioned into cation and anion fractions by means of a ration exchange resin. A portion of the ration fraction was adjusted to pH 7.0, followed by readjustment to pH 10 and titrated with standard EDTA solution using the BT [Eriochrome black T] indicator to obtain the combined value of calcium and magnesium. Another portion of the ration fraction was made to pH 7.0, and a small volume of standard EDTA solution was added to it. pH was adjusted to $12{\sim}13$ with 8 N KOH and it was titrate by a standard EDTA solution in the presence of N-N[2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphytate)-3-naphthoic acid] diluted powder indicator in order to obtain the calcium content. Magnesium content was calculated from the difference between the two values. From the anion fraction the magnesium ammonium phosphate precipitate was obtained. The precipitate was dissolved in hydrochloric acid, and a standard EDTA solution was added to it. The solution was adjusted to pH 7.0 and then readjusted to pH 10.0 by a buffer solution and titrated with a standard magnesium sulfate solution in the presence of BT indicator to obtain the phosphorus content. The analytical data for phosphorus, calcium and magnesium were 98.9%, 97.1% and 99.1% respectively, in reference to the theoretical values for the formula $C_6H_6O_{24}P_6Mg_4CaNa_2{\cdot}5H_2O$. Statical analysis indicated a good coincidence of the theoretical and experimental values. On the other hand, the observed values for the three elements by the conventional method were 92.4%, 86.8% and 93.8%, respectively, revealing a remarkable difference from the theoretical. 3) When sodium phytate was admixed with starch and subjected to the analysis of phosphorus, calcium and magnesium by the chelatometric method, their recovery was almost 100% 4) In order to confirm the accuracy of this method, phytic acid was reacted with calcium chloride and magnesium chloride in the molar ratio of phytic: calcium chloride: magnesium chloride=1 : 5 : 20 to obtain sodium phytate containing one calcium atom and four magnesium atoms per molecule of sodium phytate. The analytical data for phosporus, calcium and magnesium were coincident with those as determine d by the aforementioned method. The new method employing the dry process, ion exchange resin and chelatometric assay of phosphorus, calcium and magnesium is considered accurate and rapid for the determination of phytin.

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Comparative Assessment of the Half-lives of Benfuresate and Oxolinic Acid Estimated from Kinetic Models Under Field Soil Conditions (포장조건에서 Kinetic Models로부터 산출한 Benfuresate 및 Oxolinic Acid의 토양중 반감기 비교평가)

  • Yang, Jae-E.;Park, Dong-Sik;Han, Dae-Sung
    • Korean Journal of Environmental Agriculture
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    • v.14 no.3
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    • pp.302-311
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    • 1995
  • Benfuresate or oxolinic acid, as an experimental pesticide, was applied to the different textural paddy or upland soil respectively under the field condition and the residual concentrations were determined. Six kinetic models were employed to characterize the best-fit kinetic model describing the residual pattern of benfuresate or oxolinic acid and the $t\frac{1}{2}$ estimated from each model was comparatively assessed. All of the six models explained significantly the residual patterns of the pesticides but the empirical models such as PF, EL, and PB were not recommendable for the $t\frac{1}{2}$ estimation. Among theoretical models, the residual patterns were followed in the orders of the second-order(SO)>first-order(FO)>zero-order(ZO) kinetics, judging from the size and significance of coefficient of determination and standard error. However, the multiple FO model, consisting of the fast and slow decomposition steps, was better than the single FO model for the residual pattern and the $r^2$ in this case became similar to that of SO kinetic model. Thus the multiple FO and SO models were represented as the best fit model of the experimental pesticide. The $t\frac{1}{2}$ of benfuresate estimated from the single FO kinetic model in Weolgog and Cheongwon series was 49 and 63 days, respectively, which were 20 and 13% longer than the respective $t\frac{1}{2}$ from the SO kinetic model. The $t\frac{1}{2}$ of oxolinic acid from the FO model in Yonggye and Ihyeon series were 87 and 51% longer than those from the SO kinetic model, respectively. These results demonstrated that the best-fit model representing the residual pattern of a pesticide and the resultant $t\frac{1}{2}$ might be variable with the kinds of pesticides and the environmental conditions. Therefore it is recommended that the half-life of a pesticide be assessed from the best-fit model rather than from the FO kinetic model uniformly.

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The Enhancement Scheme of Elementary School Students Fire Fighting Safety Education by the Fire Fighting Science Class (소방과학교실을 통한 초등학생 소방안전교육 제고방안)

  • Cha, Jeong-Min;Song, Yun-Suk;Hyun, Seong-Ho
    • Proceedings of the Korea Institute of Fire Science and Engineering Conference
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    • 2008.11a
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    • pp.270-276
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    • 2008
  • The purpose of this study is to deal with fire fighting safety education primarily among the fields of child safety education. So, first of all, this study considered the theoretical background of fire fighting safety education. And this study analyzed the present state and cases of safety accidents in elementary schools. And by focusing on the fire fighting science class for elementary schools which Gyeonggi-do Goyang fire station is executing now, this study analyzed the educational outline, present state, educational goal, and content of fire fighting science class, and conducted the satisfaction survey through questionnaire over the elementary school students participating in fire fighting science class and the fire fighting officers in charge of fire fighting science class. On basis of this research, by developing the new field of fire fighting education and publicity into the program which can diffuse the fire fighting-related chemical experiment based on the science of chemistry and physics in the future and so provide the pleasure and surprise of experiencing directly not only natural fire fighting education and publicity but also learning and the common sense of fire fighting, this study tried to present the alternatives about the measures for activating the fire fighting safety education in elementary schools.

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Rheological Studies of Greases (潤滑油의 粘性學的 硏究)

  • Shao Mu Ma;Tai Kyu Ree
    • Journal of the Korean Chemical Society
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    • v.20 no.3
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    • pp.173-184
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    • 1976
  • A steel capillary viscometer was built for the study of rheological properties of greases. Bentone greases with thickener concentration of 2.0, 4.0, 6.0, 8.0, and 10.0 weight percent and lime-soap greases with soap concentrations of 2.4, 7.0, 9.3, 12.1 and 15.2 weight percent were studied. Capillaries with various radii R and lengths L were used to study the resident-time effect on the flow properties of lime soap greases. Detailed studies on bentone greases were conducted using a capillary with a fixed size. The results were analyzed by using Ree-Eyring flow equation. The factors appearing in the latter, ($X_1{\beta}_1/{\alpha}_1$ for Newtonian units, $X_2/{\alpha}_2$ and ${\beta}_2$ both for non-Newtonian units), were studied in order to investigate how they change with thickener concentrations and temperatures. Through this analysis, we have found that TEX>${\Delta}H_1^{\neq}$ and ${\Delta}H_2^{\neq}$, the activation enthalpies for flow of type-1 unit and of type-2 unit, respectively, are approximately equal to that of the base oil, the solvent. From this fact, it is concluded that these type units flow into the holes which were produced by the movement of solvent molecules. For bentone greases, the ${\beta}_2$ is about constant independent of concentration at a given temperature as found in the literature. The resident-time effect has not been clearly demonstrated in this research; this is due partly to the nature of the greases used in our research and partly to the small values of L/R of our capillaries, the resident time being proportional to the value L/R.

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Characteristics of graphene sheets synthesized by the Thermo-electrical Pulse Induced Evaporation (전계 펄스 인가 증발 방법을 이용한 그라핀의 특성 연구)

  • Park, H.Y.;Kim, H.W.;Song, C.E.;Ji, H.J.;Choi, S.K.
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2009.06a
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    • pp.412-412
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    • 2009
  • Carbon-based nano materials have a significant effect on various fields such as physics, chemistry and material science. Therefore carbon nano materials have been investigated by many scientists and engineers. Especially, since graphene, 2-dimemsonal carbon nanostructure, was experimentally discovered graphene has been tremendously attracted by both theoretical and experimental groups due to their extraordinary electrical, chemical and mechanical properties. Electrical conductivity of graphene is about ten times to that of silicon-based material and independent of temperature. At the same time silicon-based semiconductors encountered to limitation in size reduction, graphene is a strong candidate substituting for silicon-based semiconductor. But there are many limitations on fabricating large-scale graphene sheets (GS) without any defect and controlling chirality of edges. Many scientists applied micromechanical cleavage method from graphite and a SiC decomposition method to the fabrication of GS. However these methods are on the basic stage and have many drawbacks. Thereupon, our group fabricated GS through Thermo-electrical Pulse Induced Evaporation (TPIE) motivated by arc-discharge and field ion microscopy. This method is based on interaction of electrical pulse evaporation and thermal evaporation and is useful to produce not only graphene but also various carbon-based nanostructures with feeble pulse and at low temperature. On fabricating GS procedure, we could recognize distinguishable conditions (electrical pulse, temperature, etc.) to form a variety of carbon nanostructures. In this presentation, we will show the structural properties of OS by synthesized TPIE. Transmission Electron Microscopy (TEM) and Optical Microscopy (OM) observations were performed to view structural characteristics such as crystallinity. Moreover, we confirmed number of layers of GS by Atomic Force Microscopy (AFM) and Raman spectroscopy. Also, we used a probe station, in order to measure the electrical properties such as sheet resistance, resistivity, mobility of OS. We believe our method (TPIE) is a powerful bottom-up approach to synthesize and modify carbon-based nanostructures.

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Theoretical gravity studies on roles of convection in crystal growth of $Hg_2Cl_2$-Xe by physical vapor transport under normal and high gravity environments

  • Kim, Geug-Tae;Kwon, Moo-Hyun
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.19 no.3
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    • pp.107-115
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    • 2009
  • Particular interest in the role of convection in vapor crystal growth has arisen since some single crystals under high gravity acceleration of $10g_0$ appear considerably larger than those under normal gravity acceleration ($1g_0$). For both ${\Delta}T=60\;K$ and 90 K, the mass flux increases by a factor of 3 with increasing the gravity acceleration from $1g_0$ up to $10g_0$. On the other hand, for ${\Delta}T=30\;K$, the flux is increased by a factor of 1.36 for the range of $1g_0{\leq}g{\leq}10g_0$. The maximum growth rates for $1g_0$, $4g_0$, $10g_0$ appear approximately in the neighborhood of y = 0.5, and the growth rates shows asymmetrical patterns, which indicate the occurrence of either one single or more than one convective cell. The maximum growth rate for $10g_0$ is nearly greater than that for $1g_0$ by a factor of 2.0 at $P_B=20\;Torr$. For three different gravity levels of $1g_0$, $4g_0$ and $10g_0$, the maximum growth rates are greater than the minimum rates by a factor of nearly 3.0, based on $P_B=20\;Torr$. The mass flux increases with increasing the gravity acceleration, for $1g_0{\leq}g_y{\leq}10g_0$, and decreases with increasing the partial pressure of component B, xenon (Xe), $P_B$. The $|U|_{max}$ is directly proportional to the gravity acceleration for $20\;Torr{\leq}P_B{\leq}300\;Torr$. As the partial pressure of $P_B$ (Torr) decreases from 300 Torr to 20 Torr, the slopes of the $|U|_{max}s$ versus the gravity accelerations increase from 0.1 sec to 0.17 sec. The mass flux of $Hg_2Cl_2$ is exponentially decayed with increasing the partial pressure of component B, $P_B$ (Torr) from 20 Torr up to 300 Torr.

The Crystal and Molecular Structure of p-Phenylenediamine Dihydroperchlorate (p-Phenylenediamine Dihydroperchlorate의 결정 및 분자구조)

  • Ahn Choong Tai
    • Journal of the Korean Chemical Society
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    • v.21 no.5
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    • pp.320-329
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    • 1977
  • p-Phenylenediamine dihydroperchlorate, $C_6H_4N_2H_4{\cdot}2HC1O_4$, crystallizes in space group $P\={1}$ with $a=4.79{\pm}0.02,\;b=9.03{\pm}0.02,\;c=7.12{\pm}0.03{\AA},\;{\alpha}=109.4{\pm}0.2,\;{\beta}=79.6{\pm}0.2,\;r=104.6{\pm}0.2^{\circ},\;Z=1$. The structure has been solved by the Patterson and Fourier methods. The refinement by block-diagonal least-squares cycles gives R = 0.13 for 387 observed reflexions collected on equi-inclination Weissenberg photographs with CuK${\alpha}$ radiation. There are two different types of five hydrogen bonds. The first type consists of one trifurcated N${\cdot}{\cdot}{\cdot}$O hydrogen bond and the second of two normal N${\cdot}{\cdot}{\cdot}$O hydrogen bonds, both of which exist between the amino group and the perchlorate, groups. A p-phenylenediamine group is approximately planar within an experimental error and bonded to twelve perchlorates: ten perchlorates forming hydrogen bonds and two being contacted with the van der Waals forces. A perchlorate group is surrounded by six p-phenylenediamines and four perchlorates; among the six p-phenylenediamines, five of them are hydrogen-bonded, and the rest contacted with the van der Waals force.ce anaysis of our samples and investigated the variarions in the values of parameters obtained through fitting the theoretical impedance to the experimental impedance. The characters of the dielectric constant and the impedance showed abnormal variations for the 0.2 at K-doped NSBN ceramics, which we were able to interpret in terms of the variations in the number A-site vacancies with the K doping ratio. From these results, A-site vacancies are thought to be space charges that influence the ferroelectric properties of NSBN ceramics.

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Molecular Dynamics Simulation Study for Ionic Strength Dependence of RNA-host factor Interaction in Staphylococcus aureus Hfq

  • Lazar, Prettina;Lee, Yun-O;Kim, Song-Mi;Chandrasekaran, Meganathan;Lee, Keun-Woo
    • Bulletin of the Korean Chemical Society
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    • v.31 no.6
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    • pp.1519-1526
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    • 2010
  • The behavior of peptide or protein solutes in saline aqueous solution is a fundamental topic in physical chemistry. Addition of ions can strongly alter the thermodynamic and physical properties of peptide molecules in solution. In order to study the effects of added ionic salts on protein conformation and dynamics, we have used the molecular dynamics (MD) simulations to investigate the behavior of Staphylococcus aureus Hfq protein under two different ionic concentrations: 0.1 M NaCl and 1.0 M NaCl in presence and absence of RNA (a hepta-oligoribonucleotide AU5G). Hfq, a global regulator of gene expression is highly conserved and abundant RNA-binding protein. It is already reported that in vivo the increase of ionic strength results in a drastic reduction of Hfq affinity for $Q{\beta}$ RNA and reduces the tendency of aggregation of Escherichia coli host factor hexamers. Our results revealed the crucial role of 0.1 M NaCl Hfq system on the bases with strong hydrogen bonding interactions and by stabilizing the aromatic stacking of Tyr42 residue of the adjacent subunits/monomers with the adenine and uridine nucleobases. An increase in RNA pore diameter and weakened compactness of the Hfq-RNA complex was clearly observed in 1.0 M NaCl Hfq system with bound RNA. Aggregation of monomers in Hfq and the interaction of Hfq with RNA are greatly affected due to the presence of high ionic strength. Higher the ionic concentration, weaker is the aggregation and interaction. Our results were compatible with the experimental data and this is the first theoretical report for the experimental study done in 1980 by Uhlenbeck group for the present system.