• 제목/요약/키워드: Molecular dynamic

검색결과 490건 처리시간 0.022초

The Electronic Structure of Carbon Nanotubes with Finite Length : Tight Binding Theory

  • Moon, Won-Ha;Kim, Won-Woo;Hwang, Ho-Jung
    • Transactions on Electrical and Electronic Materials
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    • 제3권1호
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    • pp.23-29
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    • 2002
  • The electronic properties of Carbon Nanotube(CNT) are currently the focus of considerable interest. In this paper, the electronic properties of finite length effect in CNT for the carbon nano-scale device is presented. To Calculate the electronic properties of CNT, Empirical potential method (the extended Brenner potential for C-Si-H) for carbon and Tight Binding molecular dynamic (TBMD) simulation are used. As a result of study, we have known that the value of the band gap decreases with increasing the length of the tube. The energy band gap of (6,6) armchair CNT have the ranges between 0.3 eV and 2.5 eV. Also, our results are in agreements with the result of the other computational techniques.

Noble Metal Nanowire Based SERS Sensor

  • 강태준
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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    • pp.87-87
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    • 2013
  • The interface between nanomaterials and biosystems is emerging as one of the broadest and most dynamic areas of science and technology, bringing together biology, chemistry, physics and many areas of engineering, biomedicine. The combination of these diverse areas of research promised to yield revolutionary advances in healthcare, medicine, and life science. For example, the creation of new and powerful nanosensors that enable direct, sensitive, and rapid analysis of biological and chemical species can advance the diagnosis and treatment of disease, discovery and screening of new drug molecules. Nanowire based sensors are emerging as a powerful and general platform for ultrasensitive and multiplex detection of biological and chemical species. Here, we present the studies about noble metal nanowire sensors that can be used for sensitive detection of a wide-range of biological and chemical species including nucleic acids, proteins, and toxic metal ions. Moreover, the optical and electrochemical applications of noble metal nanowires are introduced. Noble metal nanowires are successfully used as plasmonic antennas and nanoelectrodes, thereby provide a pathway for a single molecule sensor, in vivo neural recording, and molecular injection and detection in a single living cell.

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Longitudinal vibration of double nanorod systems using doublet mechanics theory

  • Aydogdu, Metin;Gul, Ufuk
    • Structural Engineering and Mechanics
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    • 제73권1호
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    • pp.37-52
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    • 2020
  • This paper investigates the free and forced longitudinal vibration of a double nanorod system using doublet mechanics theory. The doublet mechanics theory is a multiscale theory spanning between lattice dynamics and continuum mechanics. Equations of motion and boundary conditions for the double nanorod system are obtained using Hamilton's principle. Clamped-clamped and clamped-free boundary conditions are considered. Frequencies and dynamic displacements are determined to demonstrate the effects of length scale parameter of considered material and geometry of the nanorods. It is shown that frequencies obtained by the doublet mechanics theory are bounded from above (van Hove singularity) and unlike classical elasticity theory doublet mechanics theory predicts finite number of modes depending on the length of the nanotube. The present doublet mechanics results have been compared to molecular dynamics, experimental and nonlocal theory results and good agreement is observed between the present and other mentioned results. The difference between wave frequencies of graphite is less than 10% between doublet mechanics and experimental results near to the end of the first Brillouin zone.

The Thermal Properties of PVC-Ni Composite Materials

  • Moon, Tak-Jin;Kang Chang-Gyun
    • Bulletin of the Korean Chemical Society
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    • 제6권1호
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    • pp.45-50
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    • 1985
  • The glass transition temperature, dynamic shear moduli, and bulk viscosities of PVC, filled with nickel particles, were investigated. The glass temperature of the composite increased with increasing filler concentration. The data were interpreted by assuming that the interaction between filler particles and the polymer matrix reduces molecular mobility and flexibility of the polymer chains in the vicinity of the interfaces. The relative modulus for the PVC/Ni composite system followed the Kerner equation. The relative viscosities were strongly temperature dependent and did not agree with the conventional viscosity predictions for suspensions. It is suggested that the filler has a twofold effect on the viscosity of the composite materials; one is due to its mechanical presence and the other is due to modification of part of the polymer matrix caused by interaction. This phenomenon is approximately bounded by Kerner's predictions for suspensions.

Analysis of Excluded Volume Effect in Theta Solvent Systems of Polymethyl Methacrylate and Polystyrene by Means of a Modified Scaled Temperature Parameter

  • 김명주;박일현
    • Bulletin of the Korean Chemical Society
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    • 제22권11호
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    • pp.1255-1260
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    • 2001
  • The expansion of two different kinds of hydrodynamic size of polymethyl methacrylate (PMMA Mw: 1.56- 2.04 ${\times}$ 106 g/mol) has been measured by dynamic light scattering and viscometry above the Flory $\theta$ temperature of the variou s solvents such as n-butyl chloride, 3-heptanone, and 4-heptanone. The expansion of PMMA chains was analyzed in terms of universal temperature parameters and also compared with previous results of polystyrene (PS) system. First it was found that simple $\tau/{\tau}c$ parameter no longer had its universality for the expansion behavior of hydrodynamic size in the chemically different linear polymer chains. However after modifying ${\tau}/{\tau}c$ parameter into $(Mw/Ro2)3}2(\tau/\tauc)$, we observed a much better universality for both PMMA and PS systems. Here Mw, Ro, $\tau[=(T-{\theta}$)/${\theta}$]$, and ${\tau}c[=({\theta}-Tc)/Tc]$ are defined as the weight average molecular weight, the unperturbed end-to-end distance, the reduced temperature and the reduced critical temperature, respectively.

Plasticization in Unclustered Poly(methyl methacrylate) Ionomers

  • 김준섭;김희석;Adi Eisenberg
    • Bulletin of the Korean Chemical Society
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    • 제19권6호
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    • pp.625-628
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    • 1998
  • The dynamic mechanical properties of the unclustered cesium neutralized poly(methyl methacrylate-co-methacrylic acid) ionomers plasticized with three different plasticizers of low molecular weight were investigated. It was found that the effectiveness of the plasticization followed the order: glycerol (Gly) 4-decylaniline (4DA) >dioctyl phthalate (DOP). For the ionomer plasticized with Gly, the only effect was a significant decrease in the Tg. Thus it is concluded that the polar plasticizer not only increases the mobility of the ionomer but also dissolves the ionic groups. In the case of the 4DA-plasticized ionomer, both a drastic decrease in the Tg and the appearance of a second glass transition were observed. Therefore, it is suggested that the nonpolar 4DA molecules partition evenly in the poly(methyl methacrylate) matrix and cluster phases via hydrogen bonding between the aniline group of the plasticizer and the carbonyl groups of the ionomer. As a result, the Tg is lowered, multiplets can form, and the material behaves like a clustered ionomer.

Visualization of chromatin higher-order structures and dynamics in live cells

  • Park, Tae Lim;Lee, YigJi;Cho, Won-Ki
    • BMB Reports
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    • 제54권10호
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    • pp.489-496
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    • 2021
  • Chromatin has highly organized structures in the nucleus, and these higher-order structures are proposed to regulate gene activities and cellular processes. Sequencing-based techniques, such as Hi-C, and fluorescent in situ hybridization (FISH) have revealed a spatial segregation of active and inactive compartments of chromatin, as well as the non-random positioning of chromosomes in the nucleus, respectively. However, regardless of their efficiency in capturing target genomic sites, these techniques are limited to fixed cells. Since chromatin has dynamic structures, live cell imaging techniques are highlighted for their ability to detect conformational changes in chromatin at a specific time point, or to track various arrangements of chromatin through long-term imaging. Given that the imaging approaches to study live cells are dramatically advanced, we recapitulate methods that are widely used to visualize the dynamics of higher-order chromatin structures.

Seven Previously Unrecorded Fungal Species Isolated from Freshwater Ecosystems in Korea

  • Goh, Jaeduk;Mun, Hye Yeon;Oh, Yoosun
    • 한국균학회지
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    • 제49권2호
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    • pp.183-197
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    • 2021
  • Various freshwater ecosystems, such as streams, lakes and rivers, provide a dynamic habitat for fungi. In this study, we isolated several fungal strains from freshwater sediment and plant litter. The strains were identified using molecular phylogenetic analyses of rDNA and beta tubulin (TUB) sequences. Morphological characteristics of the fungi were also investigated using microscopy and culture characteristics of the fungi grown on several media. We identified seven species previously unrecorded in Korea, Nothophoma spiraeae, Westerdykella aquatica, W. aurantiaca, W. dispersa, Chrysosporium sanyaense, C.pseudomerdarium and Taeniolella phialosperma.

Regulation of post-translational modification in breast cancer treatment

  • Heo, Kyung-Sun
    • BMB Reports
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    • 제52권2호
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    • pp.113-118
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    • 2019
  • The small ubiquitin-related modification molecule (SUMO), one of the post-translational modification molecules, is involved in a variety of cellular functions where it regulates protein activity and stability, transcription, and cell cycling. Modulation of protein SUMOylation or deSUMOylation modification has been associated with regulation of carcinogenesis in breast cancer. In the dynamic processes of SUMOylation and deSUMOylation in a variety of cancers, SUMO proteases (SENPs), reverse SUMOylation by isopeptidase activity and SENPs are mostly elevated, and are related to poor patient prognosis. Although underlying mechanisms have been suggested for how SENPs participate in breast cancer tumorigenesis, such as through regulation of target protein transactivation, cancer cell survival, cell cycle, or other post-translational modification-related machinery recruitment, the effect of SENP isoform-specific inhibitors on the progression of breast cancer have not been well evaluated. This review will introduce the functions of SENP1 and SENP2 and the underlying signaling pathways in breast cancer for use in discovery of new biomarkers for diagnosis or therapeutic targets for treatment.

Single-Molecule Methods for Investigating the Double-Stranded DNA Bendability

  • Yeou, Sanghun;Lee, Nam Ki
    • Molecules and Cells
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    • 제45권1호
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    • pp.33-40
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    • 2022
  • The various DNA-protein interactions associated with the expression of genetic information involve double-stranded DNA (dsDNA) bending. Due to the importance of the formation of the dsDNA bending structure, dsDNA bending properties have long been investigated in the biophysics field. Conventionally, DNA bendability is characterized by innate averaging data from bulk experiments. The advent of single-molecule methods, such as atomic force microscopy, optical and magnetic tweezers, tethered particle motion, and single-molecule fluorescence resonance energy transfer measurement, has provided valuable tools to investigate not only the static structures but also the dynamic properties of bent dsDNA. Here, we reviewed the single-molecule methods that have been used for investigating dsDNA bendability and new findings related to dsDNA bending. Single-molecule approaches are promising tools for revealing the unknown properties of dsDNA related to its bending, particularly in cells.