• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.395-399
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• 1986

Intramolecular proton transfer equilibria of acetamide and methyl carbamate have been studied theoretically by MNDO MO method. For both substrates, carbonyl-O protonated tautomer was found to be the most stable form, the next most stable one being N-protonated form. Gas phase proton transfers take place by the 1,3-proton rearrangement process and in all cases have prohibitively high activation barriers. When however one solvate water molecule participates in the process, the barriers are lowered substantially and the process proceeds in an intermolecular manner through the intermediacy of the water molecule via a triple-well type potential energy surface; three wells correspond to reactant(RC), intermediate(IC) and product complex(PC) of proton donor-acceptor pairs whereas two transition states(TS) have proton-bridge structure. General scheme of the process can be represented for a substrate with two basic centers(heteroatoms) of A and B as, $$ABH\limits^+\;+\;H_2O\;{\to}\;ABH\limits^+{\cdots}{\limits_{RC}}OH_2\;{\to}\;AB{\cdots}H\limits_{TS}^+{\cdots}{\limits_{1}}OH_2\;{\to}\;AB{\cdots}{\limits_{IC}}H\limits^+OH_2\;{\to}\;BA{\cdots}H\limits_{TS}^+{\cdots}{\limits_{2}}OH_2\;{\to}\;BA H\limits^+{\cdots}{\limits_{PC}}OH_2\;{\to}\;BAH\limits^+\;+\;H_2O$$ Involvement of a second solvate water had negligible effect on the relative stabilities of the tautomers but lowered barrier heights by 5∼6 Kcal/mol. It was calculated that the abundance of the methoxy-O protonated tautomer of the methyl carbamate will be negligible, since the tautomer is unfavorable thermodynamically as well as kinetically. Fully optimized stationary points are reported.

• Clean Technology
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• v.24 no.4
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• pp.348-356
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• 2018

The adsorption equilibria of oxygen, nitrogen and argon on carbonaceous adsorbent with slit-shaped and randomly etched graphite (REG) pores were calculated by molecular simulation method. Reliable models of adsorbents and adsorbates for adsorption equilibria are important for the correct design of industrial adsorptive separation processes. At the smallest physical pore of $5.6{\AA}$, only oxygen molecules were accommodated at the center of the slit-shaped pore, and from $5.9{\AA}$ nitrogen and argon molecules could be accommodated in the pores. Slit pores showed higher adsorption capacity compared with REG pores with same averaged reenterance pore size due to dead volume and inaccessible volume in defected pores. And it was shown the adsorption capacities of oxygen and argon was same in larger pore size. From calculated adsorption isotherms at 298 K it showed that the adsorption capacity ratio of oxygen to nitrogen is increased as pressure is increased.

• Archives of Pharmacal Research
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• v.16 no.1
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• pp.78-81
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• 1993

Solution equilibria of the thmary systems $UO_2(II)$, La(III), Ce(III)-N-(2-acetamido)-iminodiacetic acid and dicarboxylic amino acids are studied potentiometrically. The formation of 1:1:1 mixed ligand complexes are inferred from the potentiometric titration curves. The formation constants of the different binary and thmary complexes in such system are evaluated at t=$24\pm{0.1}^\circ{C}\;and\;\mu=0.1\;mol\;dm^{-3}(kNO_3)$. It is deduced that the temary complex is more stable than the corresponding binary amino acid anion complex. Moreover, the order og stability of the binary or temary complexes in terms of nature of amino acid and metal ion is investigated and discussed.

• Journal of the Korean Operations Research and Management Science Society
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• v.34 no.2
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• pp.55-75
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• 2009

Price discounts presupposing churn-in are important tools of competition in many industries such as mobile telecommunication services and newspaper. In this case, consumers can get discount only through changing the provider. For analyzing this kind of competitions, we should consider the incentive of utilizing iterative switching. Hence, in this paper, we consider multi-stage equilibrium and can find that equilibria are different from one stage discount. In particular, when consumers' decisions are for maximizing multi-stage utility, discounts can bring about churn-out as well as churn-in and firms lose the incentive of discounts.

• Journal of Institute of Control, Robotics and Systems
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• v.21 no.12
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• pp.1136-1141
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• 2015

In this paper, we develop a sliding mode controller that uses a nonlinear sliding manifold for the permanent magnet synchronous motor. The proposed controller makes sure that both currents and velocity tracking error converge into equilibria. Nonlinear sliding manifold consists of current dynamics and nonlinear functions which are designed with velocity tracking error and its integrated term. The nonlinear functions are designed to guarantee that velocity tracking error converge into zero. The closed-loop stability is proven by Lyapunov theory. The effectiveness of proposed method is demonstrated by numerical simulation results.

• Journal of Industrial Technology
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• v.22 no.A
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• pp.241-248
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• 2002

In this work, we calculated the vapor-liquid equilibrium of aqueous polymer solutions by using PRSV equation of state combined with $G^{ex}$ mixing rules(HVO, MHVL, MHV2, LCVM). From the comparison of calculated results with experimental data obtained from literature, we found that calculation results by using MHV1 mixing rule have showed small range of error than HVO, MHV2 and LCVM mixing rules. Calculation results by using the combination of MHV1 mixing rule and UNIFAC-FV model have showed the best result for selected aqueous polymer solutions.

• Journal of the Korean Chemical Society
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• v.51 no.4
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• pp.312-317
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• 2007

Performing random number simulations, we approximated that the distribution of the number of ways for arranging molecules randomly on a lattice is a normal distributon for N12, the number of interactions between the nearest neighbors of different molecules. From this distribution, an approximate equation of the excess Gibbs energy GE for a lattice solution of nonrandom mixing was derived. Using the equation, liquid-vapor equilibria of several binary solutions were calculated and compared with the calculated result of other equations.

• Journal of the Korean Ceramic Society
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• v.32 no.3
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• pp.394-402
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• 1995

Electrical conductivity and thermoelectric power of the ferrous ferrite system of (Mg0.29-yMnyFe0.71)3-$\delta$O4 have been measured as function of the thermodynamic variables, cationic composition(y), temperature(T) and oxygen partial pressure(Po2) under thermodynamic equilibrium conditions at elevated temperatures. On the basis of the electrical properties-phase stability correlation, the stability regions of the ferrite spinel and its neighboring phases have been subsequently located in the log Po2 vs. y and log Po2 vs. 1/T planes in the ranges of 0 y 0.29, 1100 T/$^{\circ}C$ 1400 and 10-14 Po2/atm 1. The stability region, Δlog Po2(y, 1/T), of the ferrite spinel single phase widens with increasing Mn-content(y) and the boundaries of each region are linear against 1/T with negative slopes.

• 한국신재생에너지학회:학술대회논문집
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• 2008.05a
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• pp.584-587
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• 2008

최근 새로운 천연가스 수송/저장 방법으로 가스 하이드레이트 형성법이 주목받고 있다. 본 연구에서는 천연가스의 저장 매체로 다공성 실리카 젤을 사용하였다. 다공성 매질을 사용할 경우 물이 기체와 접촉하는 면적이 극대화되어 하이드레이트로의 전환율이 높아진다. 기공의 직경이 각각 6.0, 15.0, 30.0 nm의 실리카 젤을 사용하여 270 - 285 K의 온도 범위와 0.5 - 3.0 MPa의 압력 범위에서 기공 크기의 분포를 고려하여 에탄 하이드레이트의 3상 평형점 (하이드레이트 (H) - 물 (LW) - 기상 (V))을 측정하였다. 기공의 크기가 작아질수록 벌크 상태의 에탄 하이드레이트에 비해 하이드레이트 평형 조건이 온도는 낮아지고 압력이 높아지는 저해효과가 커짐을 알 수 있었다. 천연가스 수송/저장으로의 응용을 고려할 경우 저해효과가 적은 30.0 nm 이상의 실리카 젤을 사용하는 것이 유용할 것으로 사료된다. 본 연구의 결과는 심해저 천연가스 개발, 이산화탄소 심해저장 등의 가스 하이드레이트 응용 연구에도 유용한 기초자료가 될 것이다.

• Korean Journal of Materials Research
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• v.11 no.11
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• pp.947-952
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• 2001

The meso-scale microstructure of the $Ni-Ni_3Al- Ni_3V$ system is crucial to obtain both high strength and high toughness. Its evolution may be predicted with the aid of computer simulation of the compositional separation for heat-treated alloys. In this study, computer simulations of the hypothetical A-B-C ternary system, which is similar to the $Ni-Ni_3Al- Ni_3V$ system in terms of phase equilibria, have been performed using the kinetic modeling. Simulated morphologies were changed with nominal compositions and model parameters. It was showed the current model was useful and the more realistic model was proposed.