• Title/Summary/Keyword: Activity Coefficient Models

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The Measurement of Flash Point for Binary Mixtures of 2,2,4-Trimethylpentane, Methylcyclohexane, Ethylbenzene and p-xylene at 101.3 kPa

  • Hwang, In Chan;In, Se Jin
    • Clean Technology
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    • v.26 no.4
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    • pp.279-285
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    • 2020
  • Laboratories and industrial processes typically involve the use of flammable substances. An important property used to estimate fire and explosion risk for a flammable liquid is the flash point. In this study, flash point data at 101.3 kPa were determined using a SETA closed cup flash point tester on the following solvent mixtures: {2,2,4-trimethylpentane + methylcyclohexane}, {2,2,4-trimethylpentane + ethylbenzene}, and {2,2,4-trimethylpentane + p-xylene}. The purpose of this work is to obtain flash point data for binary mixtures of 2,2,4-trimethylpentane with three hydrocarbons (methylcyclohexane, ethylbenzene, and p-xylene), which are representative compounds of the main aromatic hydrocarbon fractions of petroleum. The measured flash points are compared with the predicted values calculated using the GE models' activity coefficient patterns: the Wilson, the Non-Random Two-Liquid (NRTL), and the UNIversal QUAsiChemical (UNIQUAC) models. The non-ideality of the mixture is also considered. The average absolute deviation between the predicted and measured lower flash point s is less than 1.99 K, except when Raoult's law is calculated. In addition, the minimum flash point behavior is not observed in any of the three binary systems. This work's predicted results can be applied to design safe petrochemical processes, such as identifying safe storage conditions for non-ideal solutions containing volatile components.

Prediction of non-exercise activity thermogenesis (NEAT) using multiple linear regression in healthy Korean adults: a preliminary study

  • Jung, Won-Sang;Park, Hun-Young;Kim, Sung-Woo;Kim, Jisu;Hwang, Hyejung;Lim, Kiwon
    • Korean Journal of Exercise Nutrition
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    • v.25 no.1
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    • pp.23-29
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    • 2021
  • [Purpose] This preliminary study aimed to develop a regression model to estimate the non-exercise activity thermogenesis (NEAT) of Korean adults using various easy-to-measure dependent variables. [Methods] NEAT was measured in 71 healthy adults (male n = 29; female n = 42). Statistical analysis was performed to develop a NEAT estimation regression model using the stepwise regression method. [Results] We confirmed that ageA, weightB, heart rate (HR)_averageC, weight × HR_averageD, weight × HR_sumE, systolic blood pressure (SBP) × HR_restF, fat mass ÷ height2G, gender × HR_averageH, and gender × weight × HR_sumI were important variables in various NEAT activity regression models. There was no significant difference between the measured NEAT values obtained using a metabolic gas analyzer and the predicted NEAT. [Conclusion] This preliminary study developed a regression model to estimate the NEAT in healthy Korean adults. The regression model was as follows: sitting = 1.431 - 0.013 × (A) + 0.00014 × (D) - 0.00005 × (F) + 0.006 × (H); leg jiggling = 1.102 - 0.011 × (A) + 0.013 × (B) + 0.005 × (H); standing = 1.713 - 0.013 × (A) + 0.0000017 × (I); 4.5 km/h walking = 0.864 + 0.035 × (B) + 0.0000041 × (E); 6.0 km/h walking = 4.029 - 0.024 × (C) + 0.00071 × (D); climbing up 1 stair = 1.308 - 0.016 × (A) + 0.00035 × (D) - 0.000085 × (F) - 0.098 × (G); and climbing up 2 stairs = 1.442 - 0.023 × (A) - 0.000093 × (F) - 0.121 × (G) + 0.0000624 × (E).

Understanding the Protox Inhibition Activity of Novel 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene Derivatives Using Holographic Quantitative Structure-Activity Relationship (HQSAR) Methodology (홀로그램(H) QSAR 방법에 따른 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene 유도체들의 Protox 저해 활성에 관한 이해)

  • Song, Jong-Hwan;Park, Kyeng-Yong;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.47 no.3
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    • pp.351-356
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    • 2004
  • Holographic quantitative structure activity relationships (HQSAR) as 2D QSAR between the herbicidal activities against root and shoot of rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli), and structures of A=3,4,5,6-tetra-hydrophthalimino, B = 3-chloro-4,5,6,7-tetrahydro-2H-indazolyl and C = 3,4-dimethylmaleimino substituents in 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives were studied and discussed. The statistical results of four HQSAR models for the herbicidal activities against root and shoot of the two plants showed the best predictability of the herbicidal activities based on the cross-validated $r^2\;_{cv}\;(q^2=\;0.760{\sim}0.924)$, non cross-validated conventional coefficient $(r^2\;_{ncv}\;=\;0.868{\sim}0.970)$ and PRESS values $(0.123{\sim}0.261)$. The results indicated that the qualities of HQSAR models for barnyardgrass were slightly higher than that of rice plant. And also, the predictability of HQSAR models were higher $(q^2\;=\;HQSAR\;>\;CoMFA)$ than CoMFA but the conventional coefficients of HQSAR models lower $(r^2\;=\;HQSAR\;<\;CoMFA)$ than CoMFA. Moreover, from the contribution maps, it was founded that the selectivity between the two plants depends upon the 2-fluoro-4-chloro-5-alkoxyanilino and $R_3$ substituent on the C-phenyl ring. These features suggest where to modify a molecular structure in order to improve its selective of herbicidal activities against barnyardgrass.

QSAR Studies on the Inhibitory Activity of New Methoxyacrylate Analogues against Magnaporthe grisea (Rice Blast Disease)

  • Song, Young-Seob;Sung, Nack-Do;Yu, Yong-Man;Kim, Bum-Tae
    • Bulletin of the Korean Chemical Society
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    • v.25 no.10
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    • pp.1513-1520
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    • 2004
  • We investigate a series of synthesized ${\beta}$-methoxyacrylate analogues for their 3D QSAR & HQSAR against Magnaporthe grisea (Rice Blast Disease). We perform the three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) studies, using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) procedure. In addition, we carry out a two-dimensional Quantitative Structure-Activity Relationship (2D-QSAR) study, using the Hologram QSAR (HQSAR). We perform these studies, using 53 compounds as a training set and 10 compounds as a test set. The predictive QSAR models have conventional $r^2$ values of 0.955 at CoMFA, 0.917 at CoMSIA, and 0.910 at HQSAR respectively; similarly, we obtain cross-validated coefficient $q^2$ values of 0.822 at CoMFA, 0.763 at CoMSIA, and 0.816 at HQSAR, respectively. From these studies, the CoMFA model performs better than the CoMSIA model.

Performance of CMIP5 Models for the Relationship between Variabilities of the North Pacific Storm Track and East Asian Winter Monsoon (북태평양 스톰트랙 활동과 동아시아 겨울 몬순의 상관성에 관한 CMIP5 모델의 모의 성능)

  • Yoon, Jae-Seung;Chung, Il-Ung;Shin, Sang-Hye
    • Atmosphere
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    • v.25 no.2
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    • pp.295-308
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    • 2015
  • Based on the CMIP5 historical simulation datasets, we assessed the performance of state-of-the-art climate models in respect to the relationship between interannual variabilities of the North Pacific synoptic eddy (NPSE) and East Asian winter monsoon (EAWM). Observation (ERA-Interim) shows a high negative correlation (-0.73) between the interannual variabilities of East Asian winter monsoon (EAWM) intensity and North Pacific synoptic eddy (NPSE) activity during the period of 1979~2005. Namely, a stronger (weaker) EAWM is related to a weaker (stronger) synoptic eddy activities over the North Pacific. This strong reverse relationship can be well explained by latitudinal distributions of the surface temperature anomalies over East Asian continent, which leads the variation of local baroclinicity and significantly weakens the baroclinic wave activities over the northern latitudes of $40^{\circ}N$. This feature is supported by the distribution of the meridional heat flux (${\overline{{\nu}^{\prime}{\theta}^{\prime}}}$) anomalies, which have negative (positive) values along the latitudes $40{\sim}50^{\circ}N$ for strong(weak) EAWM years. In this study, the historical simulations by 11 CMIP5 climate models (BCC-CSM1.1, CanESM2, GFDL-ESM2G, GFDL-ESM2M, HadGEM2-AO, HadGEM2-CC, IPSL-CM5A-LR, MPI-ESM-LR, MPI-ESM-MR, MRI-CGCM3, and NorESM1-M) are analyzed for DJF of 1979~2005. Correlation coefficient between the two phenomena is -0.59, which is comparable to that of observation. Model-to-model variation in this relationship is relatively large as the range of correlation coefficient is between -0.76 (HadGEM2-CC and HadGEM2-AO) and -0.33 (MRI-CGCM3). But, these reverse relationships are shown in all models without any exception. We found that the multi-model ensemble is qualitatively similar to the observation in reasoning (that is, latitudinal distribution of surface temperature anomalies, variation of local baroclinicity and meridional heat flux by synoptic eddies) of the reverse relationship. However, the uncertainty for weak EAWM is much larger than strong EAWM. In conclusion, we suggest that CMIP5 models as an ensemble have a good performance in the simulation of EAWM, NPSE, and their relationship.

Measurement of Flash Point for Binary Mixtures of 2-Butanol, 2,2,4-Trimethylpentane, Methylcyclohexane, and Toluene at 101.3 kPa (2-Butanol, 2,2,4-Trimethylpentane, Methylcyclohexane 그리고 Toluene 이성분 혼합계에 대한 101.3 kPa에서의 인화점 측정)

  • Hwang, In Chan;In, Se Jin
    • Clean Technology
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    • v.26 no.3
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    • pp.161-167
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    • 2020
  • For the design of the prevention and mitigation measures in process industries involving flammable substances, reliable safety data are required. An important property used to estimate the risk of fire and explosion for a flammable liquid is the flash point. Flammability is an important factor to consider when developing safe methods for storing and handling solids and liquids. In this study, the flash point data were measured for the binary systems {2-butanol + 2,2,4-trimethylpentane}, {2-butanol + methylcyclohexane} and {2-butanol + toluene} at 101.3 kPa. Experiments were performed according to the standard test method (ASTM D 3278) using a Stanhope-Seta closed cup flash point tester. A minimum flash point behavior was observed in the binary systems as in the many cases for the hydrocarbon and alcohol mixture that were observed. The measured flash points were compared with the predicted values calculated via the following activity coefficient (GE) models: Wilson, Non-Random Two-Liquid (NRTL), and UNIversal QUAsiChemical (UNIQUAC) models. The predicted data were only adequate for the data determined by the closed-cup test method and may not be appropriate for the data obtained from the open-cup test method because of its deviation from the vapor liquid equilibrium. The predicted results of this work can be used to design safe petrochemical processes, such as the identification of safe storage conditions for non-ideal solutions containing flammable components.

3D-QSAR Studies on Chemical Features of 3-(benzo[d]oxazol-2-yl)pyridine-2-amines in the External Region of c-Met Active Site

  • Lee, Joo Yun;Lee, Kwangho;Kim, Hyoung Rae;Chae, Chong Hak
    • Bulletin of the Korean Chemical Society
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    • v.34 no.12
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    • pp.3553-3558
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    • 2013
  • The three dimensional-quantitative structure activity relationship (3D-QSAR) studies on chemical features of pyridine-2-amines in the external region of c-Met active site (ER chemical features of pyridine-2-amines) were conducted by docking, comparative molecular field analysis (CoMFA), and topomer CoMFA methods. The CoMFA model obtained the partial least-squares (PLS) statistical results, cross-validated correlation coefficient ($q^2$) of 0.703, non cross-validated correlation coefficient ($r^2$) of 0.947 with standard error of estimate (SEE) of 0.23 and the topomer CoMFA obtained $q^2$ of 0.803, $r^2$ of 0.940, and SEE of 0.24. Further, the test set was applied to validate predictive abilities of models, where the predictive $r^2$ ($r{^2}_{pred}$) for CoMFA and topomer CoMFA models were 0.746 and 0.608, respectively. Each contribution of ER chemical features of pyridine-2-amines to the inhibitory potency showed correlation coefficients, $r^2$ of 0.670 and 0.913 for two core parts, 3-(benzo[d]oxazol-2-yl)pyridine-2-amine and 3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy) pyridine-2-amine, respectively, with corresponding experimental $pIC_{50}$.

Methodology for Estimating the Number of Failed Fuel Rods in Operating PWRs Using Diffusion and Kinetic Models

  • Lee, Sang-Kyu;Tak, Nam-IL;Kim, Yang-Seok;Chun, Moon-Hyun;Sung, Ki-Bang;Kang, Duck-Won
    • Proceedings of the Korean Nuclear Society Conference
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    • 1996.11a
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    • pp.97-102
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    • 1996
  • A methodology for estimating the number of failed fuel rods bused on the primary coolant activity in operating PWRs has been developed. This method deals with both the diffusion and the kinetic models. In case of small or medium cladding failures, the diffusion model which can consider different sizes of failure is used, whereas for large cladding failures the kinetic model is used. From the kinetic model, the release-to-birth rate ratio (R/B) is represented as a linear function of the number of failed fuel rods. This has been done by expressing the escape rate coefficient in terms of the slope of log(R/B) versus $log\;{\lambda}$. The present method has been applied to the cases of 26 cycles of several nuclear power plants for which ultrasonic testings were performed. The results show that the present method gives better predictions than the existing computer codes such as IODYNE and CADE.

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Measurement of Flash Point for Binary Mixtures of Methanol, Ethanol, 1-propanol and Toluene (Methanol, Ethanol, 1-propanol 그리고 Toluene 이성분 혼합계에 대한 인화점 측정)

  • Hwang, In Chan;Kim, Seon Woo;In, Se Jin
    • Fire Science and Engineering
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    • v.32 no.1
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    • pp.1-6
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    • 2018
  • The flash point is one of the most important parameters used to characterize the ignition and explosion hazards of liquids. Flash points were measured for several binary systems containing toluene, including {methanol+toluene}, {ethanol+toluene}, and {1-propanol+toluene}. Experiments were performed according to the standard test method using a SETA closed cup flash point tester. The measured flash points were compared with the predicted values calculated using the following $G^E$ models: Wilson, NRTL, and UNIQUAC. The average absolute deviation between the predicted and measured lower flash point was less than 1.69 K.

A Study on Flash Points of Flammable Substances- 1. Pure Substances and A Mixture of Binary System - (가연성물질의 인화점에 관한 연구- 1. 순수성분 및 2성분계 혼합물-)

  • 하동명;목연수;최재욱
    • Fire Science and Engineering
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    • v.13 no.1
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    • pp.11-19
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    • 1999
  • The flash point is generally used as a hazardous index of fire and explosion of a flammable liquid. A classification of the flash points is important for the safe handling of flammable liquids such as solvent mixtures. The flash points of pure substances and solvent mixtures can be c calculated with the appropriate use of the fundamental laws of Raoult, Dalton, Le Chatelier and a activity coefficient models. In this study, experimentally determined lower and upper flash points w were compared with the calculated values by using Raoult's law and van Laar equation. The flash points of pure substances were in agreement with the calculated values by vapor pressure and e explosive limits. Also, the lower flash points of M.E.K(methylethylketone)-toluene system were i in agreement with the predicted values by Raoult’s law, and the upper flash points were in a agreement with the predicted values by van Laar equation. By means of this methodology, it is possible to evaluate reliability of expermental data of the flash points of the flammable mixtures.

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