• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.141-155
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• 2014

Peptide bond hydrolysis는 세포 내외의 생화학반응에 있어서 핵심이다. 하지만 amide Hydrolysis Mechanism은 아직 명확하게 규명되지 않았다. pH가 중성인 물에서의 비 촉매 가수분해가 발생하는 몇몇 실험적 증거가 있지만, 해당 반응 매커니즘은 4 가지(non-assisted concerted, non-assisted step-wise, assisted concerted, assisted step-wise)로 여전히 논란이 있다. 이번 연구에서는, Formamide의 가능한 Hydrolysis Mechanism을 자세히 연구해보고자 한다. 먼저, Ab-initio 계산을 통해 4가지 반응 메커니즘의 다시 한번 확인하고, quantum chemical calculations과 quantum mechanical molecular dynamic이 결합된 (QMMD) simulation을 통하여 water solvent에서의 반응 메커니즘의 에너지관계를 규명하였다. 결론적으로 아직 계산이 끝나지 않은 supported concerted mechanism을 제외한 모든 계산에서 non-supported, supported 두 system 모두에서 step-wise가 일어나기 쉬웠고, non-supported 보다 supported mechanism이 선호됨을 보였다. Intermediate인 amino-gem-diol의 수용액 상에서 안정화 또한 나타났다. 이는 Ab-initio 계산만 통해서는 정확하게 산출할 수 없는 엔트로피의 영향을 잘 보여준다.

• ETRI Journal
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• 제32권1호
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• pp.68-72
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• 2010

The coupling between the transverse and longitudinal components of the channel electron motion in NMOS devices leads to a reduction in the barrier height. Therefore, this study theoretically investigates the effects of the in-plane velocity of channel electrons on the capacitance-voltage characteristics of nano NMOS devices under inversion bias. Numerical calculation via a self-consistent solution to the coupled Schrodinger equation and Poisson equation is used in the investigation. The results demonstrate that such a coupling largely affects capacitance-voltage characteristic when the in-plane velocity of channel electrons is high. The ballistic transport ensures a high in-plane momentum. It suggests that such a coupling should be considered in the quantum capacitance-voltage modeling in ballistic transport devices.

• Mass Spectrometry Letters
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• 제12권4호
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• pp.146-151
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• 2021

In this study, the hydrogen/deuterium (HDX) exchange mechanism of active hydrogen, nitrogen, and sulfur-containing polycyclic aromatic hydrocarbon (PAH) dissolved in toluene and deuterated methanol by atmospheric pressure photoionization (APPI) is investigated. The comparison of the data obtained using APPI suggests that aniline and benzene-1,2-dithiol contain two exchanging hydrogens. The APPI HDX that best explains the experimental findings was investigated with the use of quantum mechanical calculations. The HDX mechanism is composed of a two-step reaction: in the first step, analyte radical ion gets deuterated, and in the second step, the hydrogen transfer occurs from deuterated analyte to de-deuterated methanol to complete the exchange reaction. The suggested mechanism provides fundamentals for the HDX technique that is important for structural identification with mass spectrometry. This paper is dedicated to Professor Seung Koo Shin for his outstanding contributions in chemistry and mass spectrometry.

• 한국초전도ㆍ저온공학회논문지
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• 제23권4호
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• pp.6-9
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• 2021

Superconducting coplanar waveguide (SCPW) resonators with high quality (Q) factor are widely used for developing quantum sensors and quantum information processors. Here we conducted numerical simulations of SCPW resonators to investigate the relationship between the Q factor and the coupling capacitance of the resonator. Varying the geometrical shape of both ends and coupling parameters of the SCPW resonator resulted in a change of the coupling capacitances and the Q factor as well. Our calculation results indicate that the performance of the SCPW resonator is highly sensitive to the capacitive coupling and searching for an optimal coupling condition would be crucial for developing high-performance SCPW resonator.

• 한국건축시공학회:학술대회논문집
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• 한국건축시공학회 2023년도 가을학술발표대회논문집
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• pp.121-122
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• 2023

This study investigates the anti-corrosion properties of two eco-friendly pyridinium ionic liquids; 4DMN and 4DMP, in a 3.5% NaCl solution. Utilizing weight loss tests, EIS, PDP, quantum chemical calculations, and molecular dynamics simulations, the study demonstrates concentration-dependent inhibition efficiencies of 94% and 92% for 4DMN and 4DMP, respectively. The compounds modulate both anodic and cathodic reactions without altering the corrosion mechanism. EIS data suggest that a protective layer forms, supported by FE-SEM and AFM surface analyses, which reveal improved morphology and reduced roughness. Computational validations corroborate these empirical findings, highlighting the feasibility of these ionic liquids for effective, sustainable corrosion mitigation.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2000년도 영호남학술대회 논문집
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• pp.222-232
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• 2000

The relationship between carrier electron concentration(n) and atmosphere oxygen partial pressure($P_{O_2}$ for pure ZnO calculated by the mass-action law, well-known as n ${\propto}P^{-1/m}_{O_2}$ where m = 4 or 6 for the single or the double ionization of the native donor defects due to its nonstoichiometry, respectively, is found in competition with the calculation result on the basis that the total defect concentration is the sum of those of unionized and ionized defects. Definitively, it is found inconsistent with the calculation result by employing the Fermi-Dirac(FD) statistics for their ionization processes. By application of the FD statistics law to the ionization while assuming the defect formation is still ruled by the mass-action law, the calculation results shows the concentration is proportional to $P^{-1/2}_{O_2}$ whenever they ionize singly and/or doubly. Conclusively we would like to propose the new theoretical relation n ${\propto}P^{-1/m}_{O_2}$ because the ionization processes of donors in ZnO should be treated with the electronoccupation probability at localized quantum states in its forbidden band created by the donor defects, i.e. the FD statistics

• 한국광학회지
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• 제9권2호
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• pp.111-116
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• 1998

활성층의 변형이 0.9%의 압축변형에서 1.4%의 인장변형에 이르는 13개의 InGaAs/InGaAsP 따로가둠 이종접합 다중양자우물 레이저의 문턱전류밀도 값을 계산하여, 변형이 문턱전류밀도에 미치는 영향을 살펴보았다. 양자우물의 띠간격이 1.55.mu.m가 되도록 양자우물의 두께를 정하였고, 레이저의 이득계산을 위한 띠구조 및 전이행렬요소의 계산에는 블록대각화된 8 * 8 이차 $k^{\rarw}$ * $p^{\rarw}$ 해밀토니안을 사용하여 전도띠의 비포물선형 효과 및 원자가띠의 섞임을 모두 고려하였다. 실온의 문턴전류밀도는 중양공띠와 경양공띠가 교차하는 0.4% 인장변형의 값과 두번째 전도부띠가 생기기 시작하는 0.5% 인장변형의 값에서 불연속점을 가졌다. 실온의 문턱전류밀도는 이 0.4-0.5% 인장변형 부근에서 극대가 되고, 양쪽으로 변형값이 달라지면서 감소하였다가 극소점을 거쳐 다시 약간 증가하는 모습을 보였는데, 이는 실험결과와 대체로 일치한다. 이 계산결과를 변형의 효과에 관한 다른 여러 이론적 혹은 실험적인 논문들과 비교 토론하였다.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.3111-3114
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• 2014

• Journal of Magnetics
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• 제4권4호
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• pp.111-114
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• 1999

Numerical calculation for temperature dependence of galvanomagnetic properties of thin bismuth films is pursued. The quasi-two dimensional system is treated in the perturbation formalism of previous study, where realistic screened potential due to impurity is assumed to be the only scattering channel. The potential is separated into pure two dimensional part and the remaining presumed perturbation part. Relaxation time and mobilities for both electron and hole are evaluated, then temperature dependence of the Hall coefficient and magnetoresistance is obtained. The broad minimum of magnetoresistnace is manifested, and the interpretation under the kinetic theory is made. Thickness dependence of the quantities are also shown, which are in good agreement with the expected quantum size effect.

• Bulletin of the Korean Chemical Society
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• 제7권2호
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• pp.97-99
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• 1986

Calculated ionization potential, electron affinity, electron density and bond order of some thiophene derivatives have been obtained and correlated with the inhibition of corrosion produced by these substances as evaluated by polarization curves. It is apparent that such quantities as the electron density or ionization potential play an important role. The calculation was carried out by the Extended Huckel method for the series of substituted thiophene derivatives.