• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.15-27
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• 2014

양자화학 (quantum chemistry)을 처음 접했을 때, 이전까지의 고전역학 (classical mechanics)에 익숙한 대다수의 학생들은 양자화학을 받아들이는 데 어려움을 겪는다. 모형계에 양자역학 (quantum mechanics)을 직접 적용하여 봄으로써 생소한 양자 개념에 대한 이해를 도울 수 있다. 본 논문에서는 양자동역학 (quantum dynamics)을 수치적으로 구현하는 계산 프로그램을 모형계에 적용하여 양자 개념을 설명할 수 있는 몇 가지 예를 보이고자 한다. 1 차원 시간의존 슈뢰딩거 방정식 (1-D time-dependent $Schr{\ddot{o}}dinger$ equation)의 해를 얻어 양자동역학을 구현하였으며, 그에 해당하는 고전동역학은 뉴턴 방정식 (Newton's equation)의 해로 얻어졌다. 조화 진동자 퍼텐셜 (harmonic oscillator potential), 모스 진동자 퍼텐셜 (Morse oscillator potential), 이중 우물 퍼텐셜 (double-well potential), 네모 퍼텐셜 장벽 (rectangular potential barrier), 그리고 에카트 퍼텐셜 (Eckart potential)에 대한 계산을 수행하였다. 두 가지 동역학을 비교하기 위하여 계산 결과의 시각화 (visualization)를 이용하고 동역학 특성의 차이를 비교하는 차별화 (differentiation)를 강조한다. 영점에너지 (zero-point energy), 위상어긋남 (dephasing), 터널링 (tunneling), 그리고 반사 (reflection) 현상과 같은 양자동역학의 특징을 고전동역학과 비교함으로써 직관적인 이해를 도울 수 있었다. 이러한 결과는 양자화학에 입문하는 학생들을 대상으로 쓰일 수 있는 효율적인 강의 모델을 제시할 것으로 기대한다.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.151-155
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• 2015

The molecular interactions between the nucleic acid bases and water molecules are important in organism. Despite Adenine-Thymine Hoogsteen base pair and Guanine-Cytosine Watson-Crick base pair have been demonstrated to be most stable in a gas phase, the effect of water on the stability of these base pairs remains elusive. Here we report the structural and thermodynamic characteristics on possible Adenine-Thymine and Guanine-Cytosine base pairs in a gas phase as well as in an aqueous phase by using quantum mechanical method and statistical mechanical calculations. First, we optimized the direct base-pair interaction energies of four Adenine-Thymine base pairs (Hoogsteen base pair, reverse Hoogsteen base pair, Watson-Crick base pair, and reverse Watson-Crick base pair) and three Guanine-Cytosine base pairs (GC1 base pair, GC2 base pair, and Watson Crick base pair) in a gas phase at the $B3LYP/6-31+G^{**}$ level. Then, the effect of solvent was quantified by the electronic reorganization energy and the solvation free energy by statistical mechanical calculations. Thereby, we discuss the effect of water on the stability of Adenine-Thymine and Guanine-Cytosine base pairs, and argue why Adenine-Thymine Watson-Crick base pair and Guanine-Cytosine Watson-Crick base pair are most stable in an aqueous environment.

• Nuclear Engineering and Technology
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• v.44 no.8
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• pp.961-970
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• 2012

Often, probabilistic fracture mechanics (PFM) approaches have been adopted to quantify the failure probabilities of Ni-base alloy components, especially due to primary water stress corrosion cracking (PWSCC), in a primary piping system of pressurized water reactors. In this paper, the key features of an advanced PFM code, PINEP-PWSCC (Probabilistic INtegrity Evaluation for nuclear Piping-PWSCC) for such purpose, are described. In developing the code, we adopted most recent research results and advanced models in calculation modules such as PWSCC crack initiation and growth models, a performance-based probability of detection (POD) model for Ni-base alloy welds, and so on. To verify the code, the failure probabilities for various Alloy 182 welds locations were evaluated and compared with field experience and other PFM codes. Finally, the effects of pre-existing crack, weld repair, and POD models on failure probability were evaluated to demonstrate the applicability of PINEP-PWSCC.

• Tribology and Lubricants
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• v.26 no.3
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• pp.167-174
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• 2010

An apparatus for measuring oil oxidation was developed, which is capable of being mounted to mechanical devices for detecting power of fluorescent light reflected from oil in real time as an indication of the oil oxidation. This device has an advantage over conventional fluorescence spectrometers where the thin film is required for the measurement. Clean and used oil samples (mineral and synthetic oils) were tested by the developed apparatus that calculates a fluorescence quantum yield and a light absorption coefficient of the oil based upon the signals from the two light-receiving members and evaluates the degree of oil oxidation of test oils based on the fluorescence quantum yield. Results generally show that the developed device is able to effectively evaluate oil oxidation characteristics on-site in the field.

• Kyungpook Mathematical Journal
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• v.57 no.3
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• pp.401-417
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• 2017

Ever since their introduction, skew PBW ($Poincar{\acute{e}}$-Birkhoff-Witt) extensions of rings have kept growing in importance, as researchers characterized their properties (such as primeness, Krull and Goldie dimension, homological properties, etc.) in terms of intrinsic properties of the base ring, and studied their relations with other fields of mathematics, as for example quantum mechanics theory. Many rings and algebras arising in quantum mechanics can be interpreted as skew PBW extensions. Our aim in this paper is to study skew PBW extensions of Baer, quasi-Baer, principally projective and principally quasi-Baer rings, in the case when the base ring R is not assumed to be reduced. We just impose some mild compatibleness over the base ring R, and prove that these properties are stable over this kind of extensions.

• Journal of the Korea Society of Computer and Information
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• v.28 no.3
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• pp.1-9
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• 2023

In this paper, we identify the factors that hinder the application of quantum computing technology to solve meaningful real-world problems, and suggest related research trends and directions. To this end, we summarize the basic knowledge of quantum mechanics from the perspective of computer science, which is necessary to understand the difficulties in applying quantum computing technology, and analyze the currently commercialized quantum computers and quantum programming layers from the literature. Through an analysis of the current status and utilization of cloud-based commercial quantum computing services, we identify four factors that currently hinder the practical application of quantum computing: high barriers to entry for quantum computer programming, constraints on noisy intermediate-scale quantum computers, a still-growing open source ecosystem, and difficulties in simulating realistic problem sizes, and suggest trends and directions for related research. In doing so, it is expected to contribute to laying the groundwork for practical applications of quantum computing technology.

• Proceedings of the Korean Vacuum Society Conference
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• 2007.08a
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• pp.237-237
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• 2007

• Korean Journal of Optics and Photonics
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• v.4 no.1
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• pp.120-131
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• 1993

The wave-particle duality of light is studied in connection with the development of thoghts in physics. The various ideas from Einstein to quantum optics are traced and the experimental evidences for each idea are enumerated. Moreover, the delicate features in quantum mechanics are pointed out and the conceptual bases of those features are stated.

• Membrane Journal
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• v.30 no.4
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• pp.242-251
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• 2020

Computer simulation tools mainly used for polymer materials and polymeric membranes are divided into various fields depending on the size of the object to be simulated and the time to be simulated. The computer simulations introduced in this review are classified into three categories: Quantum mechanics (QM), molecular dynamics (MD), and mesoscale modeling, which are mainly used in computational material chemistry. The computer simulation used in polymer research has different research target for each kind of computational simulation. Quantum mechanics deals with microscopic phenomena such as molecules, atoms, and electrons to study small-sized phenomena, molecular dynamics calculates the movement of atoms and molecules calculated by Newton's equation of motion when a potential or force of is given, and mesoscale simulation is a study to determine macroscopically by reducing the computation time with large molecules by forming beads by grouping atoms together. In this review, various computer simulation programs mainly used for polymers and polymeric membranes divided into the three types classified above will be introduced according to each feature and field of use.

• Journal of the Mineralogical Society of Korea
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• v.27 no.4
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• pp.271-281
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• 2014

The physicochemical properties of clay minerals have been investigated at the atomistic to nano scale. The microscopic studies are often challenging to perform by using experimental approaches alone. In particular, hydroxyl groups of octahedral sheets in 2:1 clay minerals have been hypothesized to impact the sorption process of metal cations; however, X-ray based techniques alone, a common tool for mineral structure examination, cannot properly test the hypothesis. The current study has examined whether computational mineralogy techniques can be applied to examine the hydroxyl structures of clay minerals. Based on quantum-mechanics and molecular-mechanics computational methods, geometry optimizations were carried out for representative dioctahedral and trioctahedral phyllosilicate minerals. Both methods well reproduced the experimental lattice parameters; however, for structural distortion occurring in the tetrahedral or octahedral sheets, molecular mechanics showed significant deviations from experimental data. The orientation angle of the hydroxyl with respect to (001) basal plane is determined by the balance of repulsion between the hydroxyl proton and Si cations of tetrahedral sites; the quantum-mechanics method predicted $25-26^{\circ}$ for the angle, whereas the angle predicted by the molecular-mechanics method was much higher by $10^{\circ}$ (i.e., $35^{\circ}$). These results demonstrate that computational mineralogy techniques are a reliable tool for clay mineral studies and can be used to further elucidate the roles of hydroxyls in metal sorption process.