• Carbon letters
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• 제12권3호
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• pp.143-151
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• 2011

Bagasse fly ash (BFA) is one of the important wastes generated in the sugar industry; it has been studied as a prospective low-cost adsorbent in the removal of congo red (CR) from aqueous solutions. Chemical treatment with $H_2O_2$ was applied in order to modify the adsorbability of the raw BFA. Batch studies were performed to evaluate the influence of various experimental parameters such as dye solution pH, contact time, adsorbent dose, and temperature. Both the adsorbents were characterized by Fourier-transform infrared spectrometer, energy-dispersive X-ray spectrophotometer and nitrogen adsorption at 77 K. Equilibrium isotherms for the adsorption of CR were analyzed by Langmuir, Freundlich and Temkin models using non-linear regression technique. Intraparticle diffusion seems to control the CR removal process. The obtained experimental data can be well described by Langmuir and also followed second order kinetic models. The calculated thermodynamic parameters indicate the feasibility of the adsorption process for the studied adsorbents. The results indicate that BFA can be efficiently used for the treatment of waste water containing dyes.

• Korean Chemical Engineering Research
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• 제58권1호
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• pp.127-134
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• 2020

상용흡착제 실로퓨트에 의한 Taxus chinensis 유래 주요 타르 성분인 아세나프텐의 흡착 특성을 조사하였다. 초기 아세나프텐 농도, 흡착 온도 및 시간에 따른 흡착 데이터를 Langmuir, Freundlich, Temkin 및 Dubinin-Radushkevich 등온흡착식에 적용한 결과, Langmuir 등온흡착식이 가장 적합하였다. 동역학적 흡착 데이터는 유사 이차 속도식에 가장 잘 따름을 알 수 있었다. 열역학적 파라미터로부터 흡착 공정이 적합하며 비자발적 발열이었다. 등량흡착열은 흡착량에 의존하지 않아 실로퓨트의 표면에너지가 균일함을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제35권4호
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• pp.1029-1035
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• 2014

The protolytic dissociation process of hydrochloric acid (HCl) and hydrofluoric acid (HF) is studied using the B3LYP and MP2 methods with the 6-311+G(d,p) basis set in the gas phase and in aqueous solution. To study the phenomena in detail, discrete and discrete/continuum models were applied by placing water molecules in various positions around the acid. The dissociation process was studied using the thermodynamic cycle involving the structures optimized both in the gas phase and in aqueous solution and was analyzed with two key energy factors, relaxation free energy (${\Delta}G_{Rex(g)}$) and solvation free energy (${\Delta}G_s$). Based on the results, we could understand the dissociation mechanism and wish to propose the best way to study acid dissociation process using the CPCM methodology in aqueous solution.

• 대한화학회지
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• 제61권3호
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• pp.89-96
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• 2017

This study proposed adsorption of Pb(II) ions from aqueous solution using activated carbon prepared from areca catechu shell (ACS AC) using Timphan Method. The effects of independent variables on adsorption kinetic and isotherm have been investigated by conducting experiments in batch mode at neutral pH. The structural characterization of adsorbent was done by FT-IR and SEM analysis. The Pb(II) adsorption was correlated very well with the pseudo second-order kinetic (PSOKM) and Langmuir isotherm models (LIM). Increasing NaOH mass for activation and adsorption temperature increased weakly all the parameters of adsorption kinetic and isotherm. The Pb(II) ions adsorption capacity of the ACS AC at 27 and $45^{\circ}C$ was 50.51 and 55.25 mg/g, respectively. Thermodynamic parameters were determined, and the results confirmed the Pb(II) ions adsorption should be endothermic and spontaneous process, and both physical and chemical adsorption should be taken place.

• 한국환경과학회지
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• 제27권3호
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• pp.167-177
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• 2018

The removal characteristics of As and Se ions from aqueous solution by hexadecyl trimethyl ammonium bromide (HTMAB) modified anthracite (HTMAB-AT) were investigated under various conditions of contact time, pH and temperature. When the pH is 6, the zeta potential value of anthracite (AT) is -24 mV and on the other hand, the zeta potential value of the HTMAB-AT is +44 mV. It can be seen that the overall increase of about 60 mV. Increasing the (+) potential value indicates that the surface of the adsorbent had a stronger positive charge, so adsorption for the anion metal was increased. The isotherm data was well described by Langmuir and Temkin isotherm model. The maximum adsorption capacity was found to be 7.81 and 6.89 mg/g for As and Se ions from the Langmuir isotherm model at 298 K, respectively. The kinetic data was tested using pseudo first and pseudo second order models. The results indicated that adsorption fitted well with the pseudo second order kinetic model. The mechanism of the adsorption process showed that adsorption was dependent on intra particle diffusion model according to two step diffusion. The thermodynamic parameters(${\Delta}G^{\circ}$, ${\Delta}H^{\circ}$, and ${\Delta}S^{\circ}$) were also determined using the equilibrium constant value obtained at different temperatures. The thermodynamic parameters indicated that the adsorption process was physisorption, and also an endothermic and spontaneous process.

• International Journal of Automotive Technology
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• 제4권3호
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• pp.125-133
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• 2003

Several models for the evaluation of Gross Heat Release from the internel combustion engine (ICE) are often used in literature. One of these is the First Law - Single Zone Model (FL-SZM), derived from the First Law of Thermodynamic. This model present a twice advantage: first it describes with accuracy the physic of the phenomenon (charge heat release during the combustion stroke and heat exchange between gas and cylinder wall); second it hat a great simplicity in the mathematical formulation. The evaluation of Heat Release with the FL-SZM is based on pressure experimental measurements inside the cylinder, and ell the assumption of several parameters as the specific heat ratio, wall temperature, polytropic exponent for the motored cycle evaluation, and many others. In this paper the influence of gases thermodynamic properties on Cross Heat Release has been esteemed. In particular the influence of an appropriate equation for k=k(T) (specific heat ratio vs. temperature) which describes the variations of gases thermodynamic properties with the mean temperature inside the cylinder has been evaluated. This equation has been calculated by new V order Logarithmic Polynomials (VoLP), fitting experimental gases properties through the least square methods.

• Bulletin of the Korean Chemical Society
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• 제18권5호
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• pp.478-484
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• 1997

In a recent paper[Bull. Kor. Chem. Soc. 17, 735 (1996)] we reported results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the dynamic properties of liquid n-alkanes using the same models. The agreement of two self-diffusion coefficients of liquid n-alkanes calculated from the mean square displacements (MSD) via the Einstein equation and the velocity auto-correlation (VAC) functions via the Green-Kubo relation is excellent. The viscosities of n-butane to n-nonane calculated from the stress auto-correlation (SAC) functions and the thermal conductivities of n-pentane to n-decane calculated from the heat-flux auto-correlation (HFAC) functions via the Green-Kubo relations are smaller than the experimental values by approximately a factor of 2 and 4, respectively.

• 한국섬유공학회:학술대회논문집
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• 한국섬유공학회 2002년도 봄 학술발표회 논문집
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• pp.29-32
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• 2002

Thermodynamics of copolymerization is one of the fundamental elements for studying the effects of copolymerization parameters on the copolymer characteristics. Up until now, it has not been easy work not because there are not effective models but because the known thermodynamic values are limited to some copolymer pairs. Recently, owing to the development of molecular modeling methods, some thermodynamic parameters can be calculated and estimated on computer. (omitted)

• 한국수소및신에너지학회논문집
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• 제31권4호
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• pp.363-371
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• 2020

Recently, the technologies to utilize the cold energy of liquefied natural gas (LNG) have attracted significant attention. In this paper, thermodynamic performance analysis of combined cycles consisting of ammonia Rankine cycle (AWR) and organic Rankine cycle (ORC) with LNG Rankine cycle to recover low-grade heat source and the cold energy of LNG. The mathematical models are developed and the effects of the important system parameters such as turbine inlet pressure, ammonia mass fraction, working fluid on the system performance are systematically investigated. The results show that the thermal efficiency of AWR-LNG cycle is higher but the total power production of ORC-LNG cycle is higher.

• International Journal of Automotive Technology
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• 제5권4호
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• pp.287-295
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• 2004

A performance simulator for the fuel cell hybrid electric vehicle (FCHEV) is developed to evaluate the potentials of hybridization for fuel cell electric vehicle. Dynamic models of FCHEV's electric powertrain components such as fuel cell stack, battery, traction motor, DC/DC converter, etc. are obtained by modular approach using MATLAB SIMULINK. In addition, a thermodynamic model of the fuel cell is introduced using bondgraph to investigate the temperature effect on the vehicle performance. It is found from the simulation results that the hybridization of fuel cell electric vehicle (FCEV) provides better hydrogen fuel economy especially in the city driving owing to the braking energy recuperation and relatively high efficiency operation of the fuel cell. It is also found from the thermodynamic simulation of the FCEV that the fuel economy and acceleration performance are affected by the temperature due to the relatively low efficiency and reduced output power of the fuel cell stack at low temperature.