• KSII Transactions on Internet and Information Systems (TIIS)
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• 제12권5호
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• pp.2162-2176
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• 2018

Chemical reactions have an intricate relationship with the search for better-quality neighborhood solutions to optimization problems. A catalytic reaction for chemical reactions provides a clue and a framework to solve complicated optimization problems. The application of a catalytic reaction reveals new information hidden in the optimization problem and provides a non-intuitive perspective. This paper proposes a new simulated catalytic reaction method for search in optimization problems. In the experiments using this method, significantly improved results are obtained in almost all graphs tested by applying to a graph bisection problem, which is a representative problem of combinatorial optimization problems.

• 대한화학회지
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• 제67권1호
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• pp.28-32
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• 2023

The reaction conditions optimization, including the temperature of the reaction, amount of catalyst required, and reaction time for the linoleic acids (LAs) and conjugated linoleic acids (CLAs) production by catalytic dehydration of castor oil via saponification was investigated by response surface methodology (RSM). It was confirmed that all three parameters (temperature, time, and amount of catalyst) were influential factors in isolating LAs and CLAs. When the temperature was increased, the iodine value increased, and the reaction time and catalyst amount increased. The optimal reaction conditions were: 240 ℃, 2.2 h reaction time, and 7 wt% catalyst amount. The maximum iodine value reached 156.25 with 91.69% conversion to the essential fatty acids.

• Korean Chemical Engineering Research
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• 제56권3호
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• pp.416-420
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• 2018

A comprehensive kinetic study has been conducted on dimethyl carbonate synthesis by transesterification reaction of ethylene carbonate with methanol. An alkali base metal (KOH) was used as catalyst in the synthesis of DMC, and its catalytic ability was investigated in terms of kinetics. The experiment was performed in a batch reactor at atmospheric pressure. The reaction orders, the activation energy and the rate constants were determined for both forward and backward reactions. The reaction order for forward and backward reactions was 0.87 and 2.15, and the activation energy was 12.73 and 29.28 kJ/mol, respectively. Using the general factor analysis in the design of experiments, we analyzed the main effects and interactions according to the MeOH/EC, reaction temperature and KOH concentration. DMC yield with various reaction conditions was presented for all ranges using surface and contour plot. Furthermore, the optimal conditions for DMC yield were determined using response surface method.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.805-808
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• 2003

Fundamental ideas of the free energy gradient method are briefly reviewed with three applications: the stable structures of glycine and ammonia-water molecule pair in aqueous solution and the transition state (TS) structure of a Menshutkin reaction $NH_3 + CH_3Cl → CH_3NH_3^+ + Cl^-$ in aqueous solution, which is the first example of full TS optimization of all internal degrees of freedom.

• 대한화학회지
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• 제25권3호
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• pp.145-151
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• 1981

기체상에서의 이분자 친핵성치환반응에 대한, 고유한 반응성에 대하여 CNDO/2 방법의 분자궤도론적으로 논의 하였다. 친핵체 및 이탈기별로 반응물, 천이상태, 그리고 생성물에 대해 geometry optimization을 하고 구조와 형태를 고찰하였다. CNDO/2수준에서도 정성적인 논의가 가능하였으며 반응성은 친핵체의 염기도와 이로부터 유발된 분극력에 의해 지배되었다

• 공업화학
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• 제31권2호
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• pp.147-152
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• 2020

본 연구에서는 천연오일인 cashew nut shell liquid (CNSL)의 구성성분인 cardanol을 이용하여 내화학성이 향상된 에폭시계 수지용 반응성 희석제 제조 공정을 최적화하였다. 이를 위해 반응표면분석법 중 중심합성계획법을 이용하여 최적화과정를 설계하였다. 계량인자로는 cardanol/ECH 반응몰비, 반응시간, 반응온도이고, 반응치는 수율, 에폭시 당량(EEW), 점도이다. 기초실험으로부터 계량인자 범위를 각각 cardanol/ECH 반응몰비(2~4), 반응시간(4~8 h), 반응온도(100~140 ℃)로 설정한 후 최적화과정을 진행한 결과 최적의 조건은 cardanol/ECH 반응몰비(3.33), 반응시간(6.18 h), 반응온도(120 ℃)로 산출되었으며, 이 조건에서의 예측값은 수율(100%), EEW (429.89 g/eq.), 점도(41.65 cP)로 나타났다. 실제 실험을 통해 알아본 결과 오차율은 0.3% 이하로 나타나 중심합성계획모델을 이용하여 cardanol 원료 반응성 희석제의 제조 공정을 최적화할 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.1934-1938
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• 2012

The reaction mechanism between cyclopropenylidene and formaldehyde has been systematically investigated employing the MP2/6-311+$G^*$ level of theory to better understand the cyclopropenylidene reactivity with carbonyl compound. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. Energies of all the species are further corrected by the CCSD(T)/6-311+$G^*$ single-point calculations. It was found that one important reaction intermediate (INTa) has been located firstly $via$ a transition state (TSa). After that, the common intermediate (INTb) for the two pathways (1) and (2) has been formed $via$ TSb. At last, two different products possessing three- and four-membered ring characters have been obtained through two possible reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), it is the formation of the four-membered ring conjugated diene compound. The energy barrier of the ratedetermining step of pathway (1) is lower than that of the pathway (2), and the ultima product of pathway (2) is more stable than that of the pathway (1).

• Korean Chemical Engineering Research
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• 제53권2호
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• pp.199-204
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• 2015

지방산 생산을 위한 돈지의 아임계수 가수분해 공정을 최적화하기 위하여 17-run 중심합성법(central composite design)에 기초한 반응표면법(response surface methodology)이 사용되었다. 반응 온도, 오일 대비 물의 몰 비, 반응 시간과 같은 변수 및 이들의 상관관계가 지방산 함량에 미치는 영향을 조사하였으며, 지방산 함량을 예측하기 위하여 2차 다항 회귀방정식이 제안되었다. 최대 지방산 함량을 얻을 수 있는 반응 조건은 $288.5^{\circ}C$, 39.5몰 비, 29.5분이었으며, 이 조건에서의 예측 및 실제 지방산 함량은 각각 97.06% 및 96.99%였다.

• Korean Chemical Engineering Research
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• 제60권1호
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• pp.70-79
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• 2022

Biodiesel production has attracted attention as a sustainable source of fuel and is a competitive alternate to diesel engines. The glycerol that is produced as a by-product is generally discarded as waste and can be converted to green chemicals such as acetins to increase bio-diesel profitability. Acetins find application in fuel, food, pharmaceutical and leather industries. Batch experiments and analysis have been previously conducted for synthesis of acetins using glycerol esterification reaction aided by sulfated metal oxide catalysts (SO₄^2-/CeO₂-ZrO₂). The aim of this study was to optimize process parameters: effects of mole ratio of reactants (glycerol and acetic acid), catalyst concentration and reaction temperature to maximize glycerol conversion/acetin selectivity. The optimum conditions for this reaction were determined using response surface methodology (RSM) designed as per a five-level-three-factor central composite design (CCD). Statistica software 10 was used to analyze the experimental data obtained. The optimized conditions obtained were molar ratio - 1:12, catalyst concentration - 6 wt.% and temperature -90 ℃. A packed bed reactor was fabricated and column studies were performed using the optimized conditions. The breakthrough curve was analyzed.

• Bulletin of the Korean Chemical Society
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• 제30권7호
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• pp.1573-1578
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• 2009

A computational study of the reactions between Zn-containing species, the products of the thermal decomposition of diethylzinc (DEZn) and water was investigated. The Zn-containing species – $C_2H_5)_2,\;HZnC_2H_5,\;and\;(ZnC_2H_5)_2$ – were assumed to react with water during ZnO metal organic chemical vapor deposition (MOCVD). Density functional theory (DFT) calculations at the level of B3LYP/6-311G(d) were employed for the geometry optimization and thermodynamic property evaluation. As a result dihydroxozinc, $Zn(OH)_2$, was the most probable reaction product common for all three Zn-containing species. A further clustering of $Zn(OH)_2$ was investigated to understand the initial stage of ZnO film deposition. In experiments, the reactions of DEZn and water were examined by in-situ Raman scattering in a specially designed MOCVD reactor. Although direct evidence of $Zn(OH)_2$ was not observed, some relevant reaction intermediates were successfully detected to support the validity of the gas phase reaction pathways proposed in the computational study.