• Environmental Engineering Research
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• v.9 no.2
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• pp.88-95
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• 2004

• Advances in environmental research
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• v.7 no.2
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• pp.139-159
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• 2018

Green Leaf Volatiles (GLVs) is a class of biogenically emitted oxygenated hydrocarbons that have been identified as a potential source of Secondary Organic Aerosols (SOA) via aqueous oxidation. The physico-chemical properties of GLVs are vital to understanding their fate and transport in the atmosphere via fog processing, but few experimental data are available. We studied the aqueous solubility, 1-octanol/water partition coefficient, and Henry's law constant ($K_H$) of five GLVs at $25^{\circ}C$: methyl jasmonate, methyl salicylate, 2-methyl-3-buten-2-ol, cis-3-hexen-1-ol, and cis-3-hexenyl acetate. Henry's law constant was also measured at temperatures and ionic strengths typical of fog. Experimental values are compared to scarcely-available literature values, as well as estimations using group and bond contribution methods, property-specific correlations and molecular dynamics simulations. From these values, the partition coefficients to the air-water interface were also calculated. The large Henry's law constant of methyl jasmonate ($8091{\pm}1121M{\cdot}atm^{-1}$) made it the most significant GLV for aqueous phase photochemistry. The HENRYWIN program's bond contribution method from the Estimation Programs Interface Suite (EPI Suite) produced the best estimate of the Henry's constant for GLVs. Estimations of 1-octanol/water partition coefficient and solubility are best when correlating an experimental value of one to find the other. Finally, the scavenging efficiency was calculated for each GLV indicating aqueous phase processing will be most important for methyl jasmonate.

• Journal of Industrial Technology
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• v.39 no.1
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• pp.41-45
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• 2019

Hydrogen sulfide ($H_2S$) is mainly produced along with methane and hydrocarbons in many gas fields as well as hydrodesulfurization processes of crude oils containing sulfur compounds and the emission of $H_2S$ has a considerable effect on both environmental problem and human health aspects due to formation of, e.g. acid rain and smog. In recent years, ionic liquids (ILs) have been proposed as the most promising solvents for $CO_2$ and hazardous pollutants capture, such as $H_2S$ and sulfur dioxide ($SO_2$). In this work, we demonstrate the use of the predictive COSMO-SAC model for the prediction of Henry's law constant of $H_2S$ in ILs. Furthermore, the method is used to screen for potential IL candidates for $H_2S$ capture from a set of 2,624 ILs formed from 82 cations and 32 anions. The effects of cation on the Henry's law constant of $H_2S$ such as (i) the variation of the alkyl chain length on cation, (ii) the substituent of methyl group ($-CH_3$) for H in C(2) position and (iii) the change of ring structure for cation family are clearly predicted by COSMO-SAC model.

• Korean Chemical Engineering Research
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• v.51 no.2
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• pp.233-239
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• 2013

A quartz crystal microbalance (QCM) system coated with poly (isobutylene), polystyrene, and poly (methyl methacrylate) has been prepared to measure the adsorption amounts of benzene, toluene, and p-xylene at very low pressures. The resonant frequency shift of the QCM system is proportional to the increase in pressure in all experiments. The Henry's constants for all adsorbates on the polymer films are obtained from experimental data and compared with the minimum adsorption potential energies between adsorbates and the polymer films. In general, there is an explicit correlation between adsorption amount and the minimum adsorption potential energy.

• Proceedings of the Korea Society of Environmental Toocicology Conference
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• 2002.10a
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• pp.154-154
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• 2002

Benzoyl peroxide is a High Production Volume Chemical, which is produced about 1,375 tons/year in Korea as of 2001 survey. The substance is mainly used as initiators in polymerization, catalysts in the plastics industry, bleaching agents for flour and medication for acne vulgaris. The substance is one of seven chemicals of which human health and environmental risks are being assessed by National Institute of Environmental Research (NIER) under the frame of OECD SIDS Program. In this study, Quantitative Structure-Activity Relationships (QSAR) is used for getting adequate information on the physical-chemical property and the environmental fate of this chemical. For the assessment of benzoyl peroxide, models such as MPBPWIN for vapor pressure, KOWWIN for octanol/water partition coefficient, HENRYWIN for Henry's Law constant, AOPWIN for photolysis and BCFWN for bioconcentration factor (BCF) were used. These (Q)SAR model programmes were worked by using the SHILES (Simplified Molecular Input Line Entry System) notations. The physical-chemical properties and the environmental fate of benzoyl peroxide were estimated as followed : vapor pressure =0.00929 Pa, Log Kow = 3.43, Henry's Law constant = 0.00000354 atm-㎥/mole at 25 $^{\circ}C$, the half-life of photodegradation = 3 days, bioconcentration factor (BCF) = 92

• Journal of the Korean Chemical Society
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• v.26 no.4
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• pp.211-217
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• 1982

Assuming krypton molecules adsorbed on the graphite surface as a two-dimensional (2D) gas, 4th virial coefficient of the virial equation is calculated by the use of cluster integrals. The Henry's law constant, and 2nd and 3rd virial coefficients are also calculated. Adsorption isotherms calculated from this virial equation agree very satisfactorily with experimental results. The interaction energy of Kr-graphite surface is calculated assuming the pairwise additivity of Lennard-Jones(12,6) potential, and parametars therein are taken as; ${\varepsilon}_{gs}$/k = 71.1 K, ${\varepsilon}_{gg}$/k = 170 K, ${\sigma}_{gs}$ = 354 pm, and ${\sigma}_{gg}$ = 368 pm.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.18 no.10
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• pp.136-152
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• 2017

The thermodynamic models, PC-SAFT (Perturbed-Chain Statistical Associated Fluid Theory) state equation and the Two-model approach liquid activity coefficient model NRTL (Non Random Two Liquid) + Henry + Peng-Robinson, for modeling the Rectisol process using methanol aqueous solution as the $CO_2$ removal solvent were compared. In addition, to determine the new binary interaction parameters of the PC-SAFT state equations and the Henry's constant of the two-model approach, absorption equilibrium experiments between carbon dioxide and methanol at 273.25K and 262.35K were carried out and regression analysis was performed. The accuracy of the newly determined parameters was verified through the regression results of the experimental data. These model equations and validated parameters were used to model the carbon dioxide removal process. In the case of using the two-model approach, the methanol solvent flow rate required to remove 99.00% of $CO_2$ was estimated to be approximately 43.72% higher, the cooling water consumption in the distillation tower was 39.22% higher, and the steam consumption was 43.09% higher than that using PC-SAFT EOS. In conclusion, the Rectisol process operating under high pressure was designed to be larger than that using the PC-SAFT state equation when modeled using the liquid activity coefficient model equation with Henry's relation. For this reason, if the quantity of low-solubility gas components dissolved in a liquid at a constant temperature is proportional to the partial pressure of the gas phase, the carbon dioxide with high solubility in methanol does not predict the absorption characteristics between methanol and carbon dioxide.

• Journal of Environmental Science International
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• v.18 no.12
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• pp.1325-1330
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• 2009

The fumigant 1,3-dichloropropene (1,3-D) was recently proposed as a direct replacement for methyl bromide ($CH_3Br$) in soil fumigation. This study was conducted to better understand behavior phase partitioning, diffusion and volatilization of 1,3-D as affected by isomer. The Henry's law constant(KH) of cis-1,3-D and trans-1,3-D was 0.058 and 0.037 at $20^{\circ}C$, respectively. $K_H$ of cis form of 1,3-D was higher than that of trans form of 1,3-D. To compare with volatilization of 1,3-D isomer, soil column [70 cm (length)${\times}$12 cm (i.d.)] included a shank injection at 30 cm with 300 kg $ha^{-1}$. Maximum cis-1,3-D and trans-1,3-D concentration reached 57 mg $L^{-1}$ and 39 mg $L^{-1}$ at 30 cm depth at 1h after application. Cumulatively, after 10 days, 51.8% and 43.57% of applied cis-1,3-D and trans-1,3-D was emitted via volatilization, respectively. The total losses of cis-1,3-D were significantly greater than that of trans-1,3-D. Finally, cis-1,3-D and trans-1,3-D, such as isomer are dominant of 1,3-D fates in soil.

• Environmental Engineering Research
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• v.11 no.1
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• pp.33-44
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• 2006

The objective of this study was to develop and assess a method for estimating the rain scavenging ratios (RSRs) of particle-bound PAHs and PCBs using measured scavenging ratio of particulate matters (PM) and routinely available data of physico-chemical properties of PM. Paired atmospheric and rainwater sampling was conducted for a total of 4 rain events. Assuming equilibrium partitioning in rainwater-gas-PM system, an equation was derived for estimating the RSR of particle-bound chemicals as a function of RSR of PM and three equilibrium partition constants (i.e. dimensionless Henry's law constant, gas-particle partition coefficient, and water-particle partition coefficient). For all PAHs, the model significantly under-predicted the RSR while the model prediction for PCBs agreed with observation mostly within a factor of 5. The RSR model for the chemicals is of limited use as its accuracy critically depends on how close the observed partitioning of the chemicals in the gas-PM-rainwater system is to that estimated under the equilibrium assumption.

• Geosystem Engineering
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• v.21 no.5
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• pp.243-250
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• 2018

This study investigated nitrite ($NO_2{^-}$) accumulation due to FA (Free Ammonia: $NH_3$) inhibition in an anaerobic-aerobic-anoxic (AOA) process reactor to mainly treat wastewater containing 302-610 mg/L of $NH_3/NH_4{^+}-N$. Based on an experimental operation focusing on the nitrification, it was observed that $NO_2{^-}$ was accumulated in the aerobic nitrification zone as pH increased, due to inhibition of $NO_2{^-}$ conversion to $NO_3{^-}$ by FA. This result implied FA inhibition to NOB ($NO_2{^-}$-Oxidizing Bacteria) for converting $NO_2{^-}$ to $NO_3{^-}$. The objective of this study is to develop a feasible monitoring procedure for early detection of the FA inhibition toward $NO_2{^-}$ accumulation and poor nitrification. Thus, in order to rapidly assess FA concentrations, an $NH_3$ probe was utilized to measure $NH_3$ concentrations together with applying a simple model prediction using the measured $NH_4{^+}$ concentrations, the Henry's law constant of $NH_3$ and measured pH. The predictive model $NH_3$ levels were verified by a good correlation (89%) with the corresponding measured data, but the model prediction underestimated FA concentrations at less than 7.4 and a little overestimated at pH above 7.5. Interestingly, accumulated $NO_2{^-}$ levels were roughly correlated with FA levels that were observed at delayed time points. This reflects the detected FA levels can be good indicators of $NO_2{^-}$ levels with some delayed time. $NO_2{^-}$ accumulation started at measured FA concentrations of higher than approximately 3 mg/L and ceased below that FA level.