• Title/Summary/Keyword: Thermodynamic Estimation

Search Result 38, Processing Time 0.025 seconds

Estimation of the Lower Explosion Limits Using the Normal Boiling Points and the Flash Points for the Ester Compounds (에스테르화합물에 대한 표준끓는점과 인화점을 이용한 폭발하한계 추산)

  • Ha, Dong-Myeong
    • Journal of the Korean Society of Safety
    • /
    • v.22 no.5
    • /
    • pp.84-89
    • /
    • 2007
  • The lower explosion limit(LEL) is one of the major combustion properties used to determine the fire and explosion hazards of the combustible substances. In this study, the lower explosion limits of the ester compounds were predicted by using the normal boiling points and the flash points based on the liquid thermodynamic theory. As a results, the A.A.P.E.(average absolute percent error) and the A.A.D.(average absolute deviation) of the reported and the calculated the LEL for the ester are 8.80 vol% and 0.18 vol%, respectively and the coefficient of correlation was 0.965. From a given results, by the use of the proposed methodology, it is possible to predict the lower explosion limits of the other flammable materials.

Synthesis, Characterization, DFT Modeling and Antimicrobial Studies on the Ti(IV), Y(III) and Ce(IV) Ofloxacin Solid Complexes

  • Sadeek, Sadeek A.;Zordok, Wael A.;El-Shwiniy, Walaa H.
    • Journal of the Korean Chemical Society
    • /
    • v.57 no.5
    • /
    • pp.574-590
    • /
    • 2013
  • A new solid complexes of Ti(IV), Y(III) and Ce(IV) have been synthesized with ofloxacin. The formulae and structure of the complexes have been proposed in the light of analytical, spectral ($^1H$ NMR, IR and UV-Visible), magnetic, molar conductivities and thermal studies. The complexes are soluble in DMSO-$d_6$ and DMF. The measured molar conductance values indicate that, the three complexes are electrolyte in nature. The results support the formation of the complexes and indicated that ofloxacin reacts as a bidentate ligand chelate to the metal ion through the pyridone oxygen and one carboxylato oxygen. The kinetic parameters of thermogravimetric and its differential have been evaluated by using Coats Redfern (CR) and Horowitz-Metzeger (HM) methods. The thermodynamic data reflect the thermal stability for all complexes. The metal- ligand binding of the Ti(IV), Y(III) and Ce(IV) complexes is predicted using density funcational theory at the B3LYP-CEP-31G level of theory and total energy, dipole moment estimation of different Ti(IV), Y(III) and Ce(IV) ofloxacin structures. The biological activities of the ofloxacin, inorganic salts and their metal complexes were assayed against different bacterial species.

Adsorption Treatment Characteristics of Cadmium Ion Containing Wastewater Using Waste Tire as an Adsorbent (폐타이어를 흡착제로 한 카드뮴 함유 폐수 처리 특성)

  • Baek, Mi-Hwa;Kim, Dong-Su
    • Journal of Korean Society on Water Environment
    • /
    • v.22 no.3
    • /
    • pp.498-503
    • /
    • 2006
  • Adsorption features of $Cd^{2+}$ on waste tire particles have been investigated for the purpose of enhanced wastes recycling along with the development of an economic process for wastewater treatment. The isoelectric point of waste tire particles was found to be ca. pH 7 and the adsorbed amount of $Cd^{2+}$ was increased with pH under experimental conditions. The variation of the adsorption behavior of $Cd^{2+}$ with pH was well explained by the change of the electrokinetic potential of waste tire particles according to the pH. Adsorption of $Cd^{2+}$ was observed to reach its equilibrium within 45 minutes after the adsorption started under experimental conditions and followed the Freundlich model well. Kinetic analysis showed that the adsorption reaction of $Cd^{2+}$ was second order and thermodynamic estimation substantiated the endothermic behavior of $Cd^{2+}$ adsorption. As the amount of adsorbent increased, more adsorption of $Cd^{2+}$ was accomplished and the adsorption capacity of adsorbent was found to be enhanced by its pre-treatment with NaOH. Also, the adsorption of adsorbate was promoted as the ionic strength of wastewater was increased.

Equilibrium, Kinetic and Thermodynamic Parameter Studies on Adsorption of Allura Red from Aqueous Solution by Granular Activated Carbon (입상활성탄에 의한 수용액으로부터 오로라 레드의 흡착에 대한 평형, 동력학 및 열역학 파라미터에 관한 연구)

  • Lee, Jong-Jib
    • Applied Chemistry for Engineering
    • /
    • v.25 no.4
    • /
    • pp.430-436
    • /
    • 2014
  • Allura Red (AR) is a water-soluble harmful tar-based food colorant (FD & C Red 40). Batch adsorption studies were performed for the removal of AR using bituminous coal based granular activated carbon as adsorbent by varying the operation parameters such as adsorbent dosage, initial concentration, contact time and temperature. Experimental equilibrium adsorption data were analyzed by Langmuir, Freundlich and Temkin isotherms. The equilibrium process was described well by Freundlich isotherm. From determined separation factor ($R_L$), adsorption of AR by granular activated carbon could be employed as effective treatment method. Temkin parameter, B was determined to 1.62~3.288 J/mol indicating a physical adsorption process. By estimation of adsorption rate experimental data, the value of intraparticle diffusion rate constant ($k_m$) increased with the increasing adsorption temperature. The adsorption process were found to confirm to the pseudo second order model with good correlation. Thermodynamic parameters like change of free energy, enthalpy, and entropy were also calculated to predict the nature adsorption in the temperature range of 298~318 K. The negative Gibbs free energy change (${\Delta}G$ = -2.16~-6.55 kJ/mol) and the positive enthalpy change (${\Delta}H$ = + 23.29 kJ/mol) indicated the spontaneous and endothermic nature of the adsorption process, respectively.

Estimation for the Variation of the Concentration of Greenhouse Gases with Modified Shannon Entropy (변형된 샤논 엔트로피식을 이용한 온실가스 농도변화량 예측)

  • Kim, Sang-Mok;Lee, Do-Haeng;Choi, Eol;Koh, Mi-Sol;Yang, Jae-Kyu
    • Journal of Environmental Science International
    • /
    • v.22 no.11
    • /
    • pp.1473-1479
    • /
    • 2013
  • Entropy is a measure of disorder or uncertainty. This terminology is qualitatively used in the understanding of its correlation to pollution in the environmental area. In this research, three different entropies were defined and characterized in order to quantify the qualitative entropy previously used in the environmental science. We are dealing with newly defined distinct entropies $E_1$, $E_2$, and $E_3$ originated from Shannon entropy in the information theory, reflecting concentration of three major green house gases $CO_2$, $N_2O$ and $CH_4$ represented as the probability variables. First, $E_1$ is to evaluate the total amount of entropy from concentration difference of each green house gas with respect to three periods, due to industrial revolution, post-industrial revolution, and information revolution, respectively. Next, $E_2$ is to evaluate the entropy reflecting the increasing of the logarithm base along with the accumulated time unit. Lastly, $E_3$ is to evaluate the entropy with a fixed logarithm base by 2 depending on the time. Analytical results are as follows. $E_1$ shows the degree of prediction reliability with respect to variation of green house gases. As $E_1$ increased, the concentration variation becomes stabilized, so that it follows from linear correlation. $E_2$ is a valid indicator for the mutual comparison of those green house gases. Although $E_3$ locally varies within specific periods, it eventually follows a logarithmic curve like a similar pattern observed in thermodynamic entropy.

Estimation of Uncertainty in Critical Flow Function for Natural Gas (천연가스의 임계유동함수 불확도 평가)

  • Ha, Young-Cheol
    • Transactions of the Korean Society of Mechanical Engineers B
    • /
    • v.38 no.7
    • /
    • pp.625-638
    • /
    • 2014
  • In this study, the uncertainties in the critical flow functions (CFFs) calculated by the AGA8-dc equation of state were estimated. To this end, the formulas for enthalpy, entropy, and speed of sound, which are used in calculating the CFF, were expressed in the form of dimensionless Helmholtz free energy and its derivatives, and the uncertainty in Helmholtz free energy was inferred. To consider the variations in the compressibility-dependent variables induced by the variation (i.e., uncertainty) in compressibility, the form of the AGA8-dc equation was modified to have a deviation equal to the uncertainty under each flow condition. For each independent uncertainty component of the CFF, a model for uncertainty contribution was developed. All these changes were applied to GASSOLVER, which is KOGAS's thermodynamic database. As a result, the uncertainties in the CFF were estimated to be 0.025, 0.055, and 0.112 % at 10, 50, and 100 bar, respectively, and are seen to increase with the increase in pressure. Furthermore, these results could explain the deviations in the CFFs across the different labs in which the CFF international comparison test was conducted under the ISO management in 1999.

Thermostability of Polygalacturonase from Chinese Cabbage (배추 Polygalacturonase의 열안정성)

  • Cheong, Tae-Kyou;Moon, Tae-Wha;Park, Kwan-Hwa
    • Korean Journal of Food Science and Technology
    • /
    • v.25 no.5
    • /
    • pp.576-581
    • /
    • 1993
  • Polygalacturonase(PG) was extracted from Chinese cabbage and partially purified by ammonium sulfate fractionation and ion-exchange chromatography. Three fractions, D-PG, C-1 PG, and C-2 PG, were separated by CM-Sephadex C-25 column chromatography and FPLC Mono Q HR 5/5 or Mono S HR 5/5 column and their physicochemical characteristics were investigated. All three fractions had optimum pH and temperature of 4.5 and $65^{\circ}C$, and were stable in the range of pH $4.5{\sim}8.0$. These fractions were inhibited by 0.8mM $CaCl_2$ or 0.6M NaCl. In the thermal inactivation of PC isozymes at $65{\sim}80^{\circ}C$, z-values were $8.4{\sim}9.3^{\circ}C$ and D-values at $80^{\circ}C$ were In the range of $120{\sim}126s$. Thermodynamic constants were calculated from thermal inactivation data of the isozymes and were applicable to estimation of thermal process time of retort pouched Kimchi.

  • PDF

A comparative study on defluoridation capabilities of biosorbents: Isotherm, kinetics, thermodynamics, cost estimation and regeneration study

  • Yihunu, Endashaw Workie;Yu, Haiyan;Junhe, Wen;Kai, Zhang;Teffera, Zebene Lakew;Weldegebrial, Brhane;Limin, Ma
    • Environmental Engineering Research
    • /
    • v.25 no.3
    • /
    • pp.384-392
    • /
    • 2020
  • The presence of high fluoride concentration (> 1.5 mg/L) in water causes serious health problems such as fluorosis, infertility, brain damage, etc., which are endemic to many places in the world. This study has investigated the fluoride removal capacity of the novel activated biochar (BTS) and hydrochar (HTS) using Teff (Eragrostis tef) straw as a precursor. Activated biochar with mesoporous structures and large specific surface area of 627.7 ㎡/g were prepared via pyrolysis process. Low-cost carbonaceous hydrochar were also synthesized by an acid assisted hydrothermal carbonization process. Results obtained from both adsorbents show that the best local maximum fluoride removal was achieved at pH 2, contact time 120 min and agitation speed 200 rpm. The thermodynamic studies proved that the adsorption process was spontaneous and exothermic in nature. Both adsorbents equilibrium data fitted to Langmuir isotherm. However, Freundlich isotherm fitted best for BTS. The maximum fluoride loading capacity of BTS and HTS was found to be 212 and 88.7 mg/g, respectively. The variation could primarily be attributed to a relatively larger Surface area for BTS. Hence, to treat fluoride contaminated water, BTS can be promising as an effective adsorbent.

Adsorption Behaviors of Nickel Ion on the Manganese Dioxide Powder (이산화망간 미립자(微粒子)의 니켈이온 흡착(吸着) 거동(擧動))

  • Baek, Mi-Hwa;Kim, Min-Kyung;Kim, Dong-Su;Sohn, Jeong-Soo
    • Resources Recycling
    • /
    • v.17 no.1
    • /
    • pp.59-65
    • /
    • 2008
  • The adsorption features of nickel ion in wastewater on manganese dioxide from spent batteries were investigated for its usage as an adsorbent. The aquatic behavior of nickel ion was characterized by MINTEQ program and the considered influential variables on the adsorption of nickel ion were its initial concentration, reaction temperature, the amount of adsorbent, and pH. The adsorption ratio of nickel ion decreased with increasing its initial concentration and thermodynamic estimation has been carried out based on the adsorption characteristics of nickel ion depending on temperature. In addition, the adsorption of nickel ion was shown to be promoted according to the amount of manganese dioxide and a lot of nickel ions were adsorbed as the solution pH was raised.

A three-dimensional patent evaluation model that considers the factors for calculating the internal and external value of a patent: Arrhenius chemical reaction kinetics-based patent lifespan prediction (특허의 내적.외적 가치산정요인을 고려한 입체적 특허평가모델: 아레니우스 화학반응속도론 기반의 특허수명예측)

  • Choi, Yong Muk;LEE, JAEWON;Cho, Daemyeong
    • Journal of Digital Convergence
    • /
    • v.19 no.6
    • /
    • pp.113-132
    • /
    • 2021
  • This study is a new evaluation using the Arrhenius equation, which is known as the chemical reaction rate estimation equation, to evaluate the intrinsic and extrinsic value elements of patents as a model. The performance of the evaluation model was superior to the SVM, Logistic reg. and ANN models that were used as patent evaluation models in prior studies. In addition, there was a strong correlation between the predicted lifespan of the patent and the actual lifespan of the patent. These evaluation models may be used for evaluation purposes only, or if an evaluation is required, including a commercialization entity or technical characteristics.