• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.763-770
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• 2003

The $BH_5$ molecule, which is suggested as an intermediate of the acidolysis of $BH_4^-$, contains a weak two-electron-three-center bond and it requires extremely high-level of theories to calculate the energy and structure correctly. The structures and energies of $BH_5$ and the transition state for the hydrogen scrambling have been studied using recently developed multi-coefficient correlated quantum mechanical methods (MCCMs). The dissociation energies and the barrier heights agree very well with the previous results at the CCSD(T)/ TZ(3d1f1g, 2p1d) level. We have also calculated the potential energy curves for the dissociation of $BH_5$ to $BH_3$ and $H_2$. The lower levels of theory were unable to plot correct potential curves, whereas the MCCM methods give very good potential energy curves and requires much less computing resources than the CCSD(T)/ TZ(3d1f1g,2p1d) level. The potential energy of the $BH_5$ scrambling has been obtained by the multiconfiguration molecular mechanics algorithm (MCMM), and the rates are calculated using the variational transition state theory including multidimensional tunneling approximation. The rate constant at 300 K is 2.1 × $10^9s^{-1}$, and tunneling is very important.

• Journal of Microbiology and Biotechnology
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• 제14권5호
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• pp.1004-1008
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• 2004

An extracellular acid phytase from Pseudomonas fragi Y9451 was purified to homogeneity from the culture supernatant by salting-out, DEAE-Sepharose column chromatography, CM-Sepharose column chromatography, and Sephacryl S-300 gel filtration. The molecular weight of the purified enzyme was estimated to be 74 kDa on gel filtration and 54 kDa and 25 kDa on SDS-PAGE, suggesting that the native enzyme was a heterodimeric protein. The purified enzyme was most active at pH 4.5 and $70^{\circ}C$ and fairly stable from pH 4.0- 6.0. It was specific for phytate and exhibited a $K_{m}$ value of 27 mM (sodium phytate, pH 4.5, $50^{\circ}C$). The phytase activity was strongly inhibited (at maximum by 87%) by $Fe^{3+},\;Cu^{2+},\;Fe^{2+}$, and $Zn^{2+}$ at 5 mM concentration, and greatly inhibited by $Ca^{2+}$ at 10 mM concentration. However, EDTA notably stimulated the phytase activity at 10 mM concentration. With optimum pH and stability, Pseudomonas fragi phytase could be a potential candidate for animal feed applications.

• 대한화학회지
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• 제23권4호
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• pp.206-209
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• 1979

Empirical force-field method를 단결정 회절방법으로 구조가 연구된 여덟개의 1,6-anhydropyranose 분자구조$^{13{\sim}21}$에 적용하였다. 이론적 계산에서도 분자들간의 pyranose고리 conformation의 $^1C_4$와 $E_0$ 사이간의 차이는 실험치와 비슷하게 얻어졌다. Five-membered anhydro 고리의 분자들간의 작은 conformation 차이는 잘 예측되지 않았다. C-C결합 길이의 계산치는 실험치와 0.012${\AA}$내에서, C-O결합 길이는 0.027${\AA}$내에서, non-hydrogen atom의 결합각은 1.9$^{\circ}$이내에서 일치되고 있다

• Journal of Advanced Marine Engineering and Technology
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• 제21권2호
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• pp.126-135
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• 1997

Drag reduction in polymer solutions is the phenomenon where by extremely dilute solutions of high molecular weight polymers exhibit frictional resistance to flow much lower than the pure solvent. This effect, largely unexplained as yet, has attracted the attention of polymer scientists and fluid flow specialists. Although applications are beginning to appear, the principle interest to data has been in attempting to relate the effect to the fluid mechanics of turbulent flow. Drag reduction in two phase flow can be applied to the transport of crude oil, phase change system such as chemical reactor, and pool and boiling flow. But the research on drag reduction in two phase flow is not intensively investigated. Therefore, experimental investigations have been carried out to analyze the drag reduction produced by polymer addition in the single phase and two phase flow system. The objectives of the proposed investigation are primarily in identifying and developing high performance polymer additives for fluid transportations with the benefits of turbulent drag. Also we want to is to evaluate the drag reduction in horizontal flow by measuring pressure drop and mean velocity. Experimental results show higher drag reduction using co - polymer(A611P) then using polyacrylamide (PAAM) and faster degradation using PAAM than using A611P under the same superficial velocity.

• Coupled systems mechanics
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• 제7권4호
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• pp.373-393
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• 2018

This paper is concerned with the wave propagation behavior of rotating functionally graded temperature-dependent nanoscale beams subjected to thermal loading based on nonlocal strain gradient stress field. Uniform, linear and nonlinear temperature distributions across the thickness are investigated. Thermo-elastic properties of FG beam change gradually according to the Mori-Tanaka distribution model in the spatial coordinate. The nanobeam is modeled via a higher-order shear deformable refined beam theory which has a trigonometric shear stress function. The governing equations are derived by Hamilton's principle as a function of axial force due to centrifugal stiffening and displacement. By applying an analytical solution and solving an eigenvalue problem, the dispersion relations of rotating FG nanobeam are obtained. Numerical results illustrate that various parameters including temperature change, angular velocity, nonlocality parameter, wave number and gradient index have significant effect on the wave dispersion characteristics of the understudy nanobeam. The outcome of this study can provide beneficial information for the next generation researches and exact design of nano-machines including nanoscale molecular bearings and nanogears, etc.

• Interaction and multiscale mechanics
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• 제2권1호
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• pp.31-44
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• 2009

While the classical theory of Griffith is the foundation of modern understanding of brittle fracture, it has a number of significant shortcomings: Griffith theory does not predict crack initiation and path and it suffers from the presence of unphysical stress singularities. In 1998, Francfort and Marigo presented an energy functional minimization method, where the crack (or its absence) as well as its path are part of the problem's solution. The energy functionals act on spaces of functions of bounded variations, where the cracks are related to the discontinuity sets of such functions. The new model presented here uses modified energy functionals to account for molecular interactions in the vicinity of crack tips, resulting in Barenblatt cohesive forces, such that the model becomes free of stress singularities. This is done in a physically consistent way using recently published concepts of Sinclair. Here, for the consistency of the model, it becomes necessary to allow for crack reversibility and to consider local minimizers of the energy functionals. The latter is achieved by introducing different time scales. The model is solved in its global as well as in its local version for a simple one-dimensional example, showing that local minimization is necessary to yield a physically reasonable result.

• Coupled systems mechanics
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• 제6권3호
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• pp.335-349
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• 2017

To cope with the demand on giant and durable buildings, reinforcement of concrete is a practical problem being extensively investigated in the civil engineering field. Among various reinforcing techniques, fiber-reinforced concrete (FRC) has been proven to be an effective approach. In practice, such fibers include steel fibers, polyvinyl alcohol (PVA) fibers, polyacrylonitrile (PAN) carbon fibers and asbestos fibers, with the length scale ranging from centimeters to micrometers. When advancing such technique down to the nanoscale, it is noticed that carbon nanotubes (CNTs) are stronger than other fibers and can provide a better reinforcement to concrete. In the last decade, CNT-reinforced concrete attracts a lot of attentions in research. Despite high cost of CNTs at present, the growing availability of carbon materials might push the usage of CNTs into practice in the near future, making the reinforcement technique of great potential. A review of existing research works may constitute a conclusive reference and facilitate further developments. In reference to the recent experimental works, this paper reports some key evaluations on CNT-reinforced cementitious materials, covering FRC mechanism, CNT dispersion, CNT-cement structures, mechanical properties and fire safety. Emphasis is placed on the interplay between CNTs and calcium silicate hydrate (C-S-H) at the nanoscale. The relationship between the CNTs-cement structures and the mechanical enhancement, especially at a high-temperature condition, is discussed based on molecular dynamics simulations. After concluding remarks, challenges to improve the CNTs reinforcement technique are proposed.

• Tribology and Lubricants
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• 제15권4호
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• pp.343-353
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• 1999

The role of viscosity index improver's(Ⅶ) additives for modem engine lubrication is complex. Under the condition of atmosphere or low shear rate, the characteristics of Ⅶ added lubricant is verified and quoted frequently for mathematical model of lubricant behavior. However, recent research shows that added lubricant has the characteristics of shear thinning at high shear rate condition although it performs well enough over the whole range of working temperature. At high shear rate, they show significant decrease of apparent viscosity irrespective of temperature. Many experimental researches verify that Ⅶ added lubricant shows boundary film layer formation on the solid surface as well as shear thinning effect by its polymeric molecular characteristics. The intend of our research is to verify the effects of Ⅶ from the viewpoint of continuum mechanics, because conventional Reynolds'equation with only pressure-viscosity relation cannot fully predict the lubricant behavior under the Ⅶ added condition. In these aspects, Reynolds'equation of Newtonian fluid model lacks the reflection of real fluid behavior and there is no way to explain the non-linear characteristics of Ⅶ added lubricant. In this research, we mathematically modeled the Ⅶ added lubricant behaviors which are the characteristics of non-Newtonian fluid behavior at high shear rate and boundary film formation on the solid surface. The consideration of elastic deformation in the contact region is also included in our computation and finally the converged film pressure and the film thickness with elastic deformation are obtained. The results are compared with those of Newtonian fluid model.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.399-408
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• 2014

신약을 개발하거나 단백질 구조를 예측하는데 Molecular Mechanics (MM)의 방법을 사용한다. 하지만, MM 만으로는 자연현상에서 일어나는 결과를 정확하게 기술하기 어렵다. 본 연구는 기존의 MM 방법으로는 정확히 예측이 불가능한 비 공유결합 중 하나인 ${\pi}-{\pi}$ interaction을 양자역학 계산을 통해 정확한 예측이 가능한지 알아보았다. ${\pi}-{\pi}$ interaction이란 생채 내, 의약 화합물에서 발견되는 결합이기 때문에, 단백질과 결합하는 구조의 예측에 중요하다고 할 수 있다. 본 실험은 ${\pi}-{\pi}$ interaction을 갖는 Sandwich, T shape, 그리고 Parallel displaced 세 가지 모형과 각각의 모형 아래에 분자를 하나 더 쌓은 모형을 추가하여 양자역학 재산을 수행하였다. 양자역학 계산은 DFT의 세가지 함수 M06_2X, M05_2X, B3LYP를 이용하였다. 실험결과에서 세 가지 함수가 각기 다른 결과를 보였는데, 상대적으로 B3LYP의 경우에는 세가지 모델에서 모두 제대로 된 에너지 변화를 계산하지 못하였으며, M06_2X와 M05_2X의 결과에서는 거리에 따른 ${\pi}-{\pi}$ interaction 에너지의 변화를 정확하게 계산하였다. 이러한 결과를 바탕으로, 양자역학의 방법을 통해 MM에서는 예측이 불가능한 ${\pi}-{\pi}$ interaction을 계산 할 수 있고 이 부분을 고려하여 화합물 간의 결합구조를 예측을 향상시킬 수 있다.

• 센서학회지
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• 제19권6호
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• pp.497-503
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• 2010

This paper reports a chemomechanical explosive sensor based on a thin polymer membrane. The sensor consists of thin parylene membrane and electrodes. Parylene membrane is functionalized with 4-mercaptophenol which interacts strongly with nitrotoluene based explosives. The membrane deflection caused by molecular interaction between the surface and explosives is monitored by capacitance between the membrane and the substrate. To measure the capacitance, electrodes are formed on the membrane and the substrate. While the previous cantilever system requires a bulky optical measuring system, this purely electric monitoring method offers a compact and effective system. Thus, this explosive sensor can be readily miniaturized and used in the field. The developed sensor can reliably detect dinitrotoluene and its limit of detection is evaluated as approximately 110 ppb.