• 멤브레인
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• 제30권4호
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• pp.242-251
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• 2020

고분자 소재 및 이를 이용하여 제조된 분리막에 주로 활용되는 전산모사 도구들은 모사대상의 크기 및 모사하고자 하는 시간에 따라 여러 가지 분야로 나뉘어진다. 본 총설에 소개되는 전산모사는 그 중에서 전산재료화학에 주로 사용되는 양자역학(quantum mechanics; QM), 분자동역학(molecular dynamics; MD), 메조스케일 전산모사(mesoscale modelling), 이렇게 3가지로 분류된다. 고분자 연구에서 사용되는 전산모사는 각각의 전산모사의 종류마다 연구내용이 달라지는데, 양자역학은 분자, 원자, 전자 등 미시적인 계의 현상을 다루어 작은 크기의 현상을 연구하고, 분자동역학은 원자들 사이의 퍼텐셜 또는 힘이 주어졌을 때 뉴턴의 운동방정식에 따른 원지 및 분자의 움직임을 수치적으로 풀어내고, 메조스케일 모델링은 원자들을 묶어서 그룹형태로 만들어 비드를 형성해 비교적 큰 분자량에서 계산시간을 줄여 거시적으로 판단하는 연구가 된다. 본 총설에서는 고분자 및 고분자 분리막에 주로 활용되는 다양한 전산모사 프로그램을 위에서 분류한 3가지 종류로 나누어 각각의 특징과 사용분야 등을 소개하고자 한다.

• 한국소음진동공학회:학술대회논문집
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• 한국소음진동공학회 2008년도 추계학술대회논문집
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• pp.668-669
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• 2008

In this paper, we introduce various coarse-grained elastic network modeling (ENM) techniques as a novel computational method for simulating atomic scale dynamics in macromolecules including DNA, RNA, protein, and polymer. In ENM, a system is modeled as a spring network among representative atoms in which each linear elastic spring is well designed to replace both bonded and nonbonded interactions among atoms in the sense of quantum mechanics. Based on this simplified system, a harmonic Hookean potential is defined and used for not only calculating intrinsic vibration modes of a given system, but also predicting its anharmonic conformational change, both of which are strongly related with its functional features. Various nano and bio applications of ENM such as fracture mechanics of nanocomposite and protein dynamics show that ENM is one of promising tools for simulating atomic scale dynamics in a more effective and efficient way comparing to the traditional molecular dynamics simulation.

• Rapid Communication in Photoscience
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• 제5권2호
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• pp.18-20
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• 2016

Through quantum chemical means, we inspect the energetics of the singlet oxygen formation with fluorescent proteins in their triplet excited states. By placing an oxygen molecule at varying distances, we discover that the energetic driving force for the singlet oxygen formation does not depend strongly on the chromophore $-O_2$ distance. We also observe that the chromophore vibrations contribute much to the energy gap modulation toward the surface crossing. Based on our computational results, we try to draw a series of rationalizations of different photostabilities of different fluorescent proteins. Most prominently, we argue that the chance of encountering a surface crossing point is higher with a protein with a lower photostability.

• Bulletin of the Korean Chemical Society
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• 제31권6호
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• pp.1474-1478
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• 2010

An efficient method for labeling individual proteins in live cells is required for investigations into biological mechanisms and cellular processes. Here we describe the preparation of small quantum dots (QDs) that target membrane surface proteins bearing a hexahistidine-tag ($His_6$-tag) via specific binding to an nitrilotriacetic acid complex of nickel(II) ($NTA{\cdot}Ni^{2+}$) on the QD surfaces. We showed that the $NTA{\cdot}Ni^{2+}$-QDs bound to His-tag functionalized beads as a cellular mimic with high specificity and that QDs successfully targeted $His_6$-tagged vesicle-associated membrane proteins (VMAP) on cell surfaces. This strategy provides an efficient approach to monitoring synaptic protein dynamics in spatially restricted and confined biological environments.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.885-892
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• 2012

Energy transfer dynamics of excited vibrational energy of OH stretching bonds in liquid water is theoretically studied. With time-dependent vibrational Hamiltonian obtained from a mixed quantum/classical calculation, we construct a master equation describing the energy transfer dynamics. Survival probability predicted by the master equation is compared with numerically exact one and we found that incoherent picture of energy transfer is reasonably valid for long-time population dynamics. Within the incoherent picture, we assess the validity of independent pair approximation (IPA) often introduced in the theoretical models utilized in the analysis of experimental data. Our results support that the IPA is almost perfectly valid as applied for the vibrational energy transfer in liquid water. However, proper incorporation of radial and orientational correlations between two OH bonds is found to be critical for a theory to be quantitatively valid. Consequently, it is suggested that the Forster model should be generalized by including the effects of the pair correlations in order to be applied for vibrational energy transfer in liquid water.

• Journal of Photoscience
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• 제3권3호
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• pp.141-145
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• 1996

The heat generated by nonradiative decay dynamics induces thermal lens effect. From such an effect, photodynamic properties of solutions can be investigated with two-color pulsed thermal lens experiments which have the time resolution of down to nanoseconds. In this study, using nanosecond two-color thermal lens method, we investigated the triplet state of benzophenone and the singlet oxygen state dynamics in various oxygen concentration solvents. The measured triplet state lifetimes, singlet oxygen relaxation times and singlet oxygen formation quantum yields are in good agreement with the reference values. From these parameters the existence of the triplet exciplex formation between benzophenone and benzene is proved, and it is also suggested that the relaxations of triplet states of benzophenone undergo coupled dynamics with some of singlet oxygens in oxygen-rich conditions.

• 한국광학회:학술대회논문집
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• 한국광학회 2007년도 동계학술발표회 논문집
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• pp.241-242
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• 2007

• 한국광학회:학술대회논문집
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• 한국광학회 2006년도 동계학술발표회 논문집
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• pp.95-96
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• 2006

• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.315-326
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• 2010

This study examined the overlapping resonances in the systems involving 1 open and 2 closed channels using the phase-shifted version of multichannel quantum-defect theory (MQDT). The results showed that 21 patterns for the q reversals in the autoionization spectra are possible depending on the relative arrangements of the two simple poles and roots of the quadratic equations. Complete cases could be generated easily using the q zero planes determined using only 3 asymmetric spectral line profile indices. The transition of the spectra of the coarse interloper Rydberg series from the lines into a structured continuum by being dispersed onto the entire Rydberg series was found. The overall behavior of the time delays was found to be governed by the dense Rydberg series, which is quite different from the one of the autoionization cross sections that is governed by an interloper, indicating that different dynamics prevail for them. This is in contrast to the two channel system where both quantities behave similarly. The dynamics obtained in the presence of overlapping resonances is as follows. The absorption process is instant and dominated by a transition to the interloper line. This process is followed by rapid leakage into the dense Rydberg series, which has a longer residence time before ionization than that of the interloper state. This is because the orbiting period is proportional to $\upsilon^3$ so that an excited electron has a shorter lifetime in the interloper state belonging to a lower member of the Rydberg series.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2006년도 6th International Meeting on Information Display
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• pp.371-374
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• 2006

We developed new quantum chemical molecular dynamics and kinetic Monte Carlo programs to simulate the destruction processes of MgO protecting layer in plasma display panel. Our simulation results proposed that MgO(111) surface with nano-dot structures covered by (001) facets has the highest stability, which is against the previous knowledge. The formation of nano-dot structures on the MgO(111) surface covered by (001) facets was found to be the reason for the high stability of the MgO(111) surface. Furthermore, the effect of grain boundary on the stability of MgO surfaces was also clarified.