• Title/Summary/Keyword: molecular dynamics

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Dispersion Simulation of Hydrogen in Simple-shaped Offshore Plant (단순 형상 해양플랜트 내의 수소의 분산 시뮬레이션)

  • Seok, Jun;Heo, Jae-Kyung;Park, Jong-Chun
    • Journal of Ocean Engineering and Technology
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    • v.27 no.5
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    • pp.105-114
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    • 2013
  • Lots of orders of special vessels and offshore plants for developing the resources in deepwater have been increased in recent. Because the most of accidents on those structures are caused by fire and explosion, many researchers have been investigated quantitatively to predict the cause and effect of fire and explosion based on both experiments and numerical simulations. The first step of the evaluation procedures leading to fire and explosion is to predict the dispersion of flammable or toxic material, in which the released material mixes with surrounding air and be diluted. In particular turbulent mixing, but density differences due to molecular weight or temperature as well as diffusion will contribute to the mixing. In the present paper, the numerical simulation of hydrogen dispersion inside a simple-shaped offshore structure was performed using a commercial CFD program, ANSYS-CFX. The simulated results for concentration of released hydrogen are compared to those of experiment and other simulation in Jordan et al.(2007). As a result, it is seen that the present simulation results are closer to the experiments than other simulation ones. Also it seems that the hydrogen dispersion is closely related to turbulent mixing and the selection of the turbulence model properly is significantly of importance to the reproduction of dispersion phenomena.

Development of Gas Turbine Engine Simulation Program Based on CFD (CFD 기반 가스터빈 엔진 모사 코드 개발)

  • Jin, Sang-Wook;Kim, Kui-Soon;Choi, Jeong-Yeol;Ahn, Iee-Ki;Yang, Soo-Seok;Kim, Jae-Hwan
    • Journal of the Korean Society of Propulsion Engineers
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    • v.13 no.2
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    • pp.42-53
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    • 2009
  • Gas turbine engine simulation program has been developed. In compressor and turbine, 2-D NS implicit code is used with k-$\omega$ SST turbulent model. In combustor, 0-D lumped method chemical equilibrium code is adopted under the limitations, the products are only 10 species of molecular and air-fuel is perfectly mixed state with 100% combustion efficiency at constant pressure. Fluid properties are shared on interfaces between engine components. The outlet conditions of compressor have been used as the inlet condition of combustor. The inlet condition of turbine comes from the compressor The back pressure in compressor outlet is transferred by the inlet pressure of turbine. Unsteady phenomena at rotor-stator in compressor and turbine is covered by mixing-plane method. The state of engine can be determined only by given inlet condition of compressor, outlet condition of turbine, equivalence ratio and rotating speed.

MULTI-SCALE MODELING AND ANALYSIS OF CONVECTIVE BOILING: TOWARDS THE PREDICTION OF CHF IN ROD BUNDLES

  • Niceno, B.;Sato, Y.;Badillo, A.;Andreani, M.
    • Nuclear Engineering and Technology
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    • v.42 no.6
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    • pp.620-635
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    • 2010
  • In this paper we describe current activities on the project Multi-Scale Modeling and Analysis of convective boiling (MSMA), conducted jointly by the Paul Scherrer Institute (PSI) and the Swiss Nuclear Utilities (Swissnuclear). The long-term aim of the MSMA project is to formulate improved closure laws for Computational Fluid Dynamics (CFD) simulations for prediction of convective boiling and eventually of the Critical Heat Flux (CHF). As boiling is controlled by the competition of numerous phenomena at various length and time scales, a multi-scale approach is employed to tackle the problem at different scales. In the MSMA project, the scales on which we focus range from the CFD scale (macro-scale), bubble size scale (meso-scale), liquid micro-layer and triple interline scale (micro-scale), and molecular scale (nano-scale). The current focus of the project is on micro- and meso-scales modeling. The numerical framework comprises a highly efficient, parallel DNS solver, the PSI-BOIL code. The code has incorporated an Immersed Boundary Method (IBM) to tackle complex geometries. For simulation of meso-scales (bubbles), we use the Constrained Interpolation Profile method: Conservative Semi-Lagrangian $2^{nd}$ order (CIP-CSL2). The phase change is described either by applying conventional jump conditions at the interface, or by using the Phase Field (PF) approach. In this work, we present selected results for flows in complex geometry using the IBM, selected bubbly flow simulations using the CIP-CSL2 method and results for phase change using the PF approach. In the subsequent stage of the project, the importance of effects of nano-scale processes on the global boiling heat transfer will be evaluated. To validate the models, more experimental information will be needed in the future, so it is expected that the MSMA project will become the seed for a long-term, combined theoretical and experimental program.

Produced Body Customized 3D Print Finger Brace using Dicom File (Dicom file을 이용하여 만든 신체 맞춤형 3D print 손가락 보조기 제작)

  • Choi, Hyeun-Woo;Park, Ji-Eun;Kim, Jung-Hun;Seo, An-Na;Lee, Jong-Min
    • Journal of the Korean Society of Radiology
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    • v.13 no.4
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    • pp.597-603
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    • 2019
  • We obtained a Dicom file using a CT (Computed Tomography), a diagnostic test device used in clinical practice. Dicom files and 3D programs, and finger printers with 3D printers. Because the finger brace is intended for the human body, the accuracy of the shape is very important. 3D Print has the advantage of high precision, variety of materials, and short output time. In clinic, aluminum protector or medical device manufacturer's finger protector is limited. By creating a finger brace with a 3D printer, we expect to be able to apply a precise form of a custom finger brace to the patient that can be used to treat a patient's finger trauma, illness, or deformity.

Catalytic Ability Improvement of Phenylalanine Hydroxylase from Chromobacterium violaceum by N-Terminal Truncation and Proline Introduction

  • Liu, Zhongmei;Cheng, Zhongyi;Ye, Shuangshuang;Zhou, Li;Zhou, Zhemin
    • Journal of Microbiology and Biotechnology
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    • v.29 no.9
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    • pp.1375-1382
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    • 2019
  • Phenylalanine hydroxylase from Chromobacterium violaceum (CvPAH) is a monomeric enzyme that converts phenylalanine to tyrosine. It shares high amino acid identity and similar structure with a subunit of human phenylalanine hydroxylase that is a tetramer, resulting in the latent application in medications. In this study, semirational design was applied to CvPAH to improve the catalytic ability based on molecular dynamics simulation analyses. Four N-terminal truncated variants and one single point variant were constructed and characterized. The D267P variant showed a 2.1-fold increased thermal stability compared to the wild type, but lower specific activity was noted compared with the wild type. The specific activity of all truncated variants was a greater than 25% increase compared to the wild type, and these variants showed similar or slightly decreased thermostability with the exception of the $N-{\Delta}9$ variant. Notably, the $N-{\Delta}9$ variant exhibited a 1.2-fold increased specific activity, a 1.3-fold increased thermostability and considerably increased catalytic activity under the neutral environment compared with the wild type. These properties of the $N-{\Delta}9$ variant could advance medical and pharmaceutical applications of CvPAH. Our findings indicate that the N-terminus might modulate substrate binding, and are directives for further modification and functional research of PAH and other enzymes.

Changes in physicochemical property and lactic acid bacterial community during kimchi fermentation at different temperatures

  • Lee, Hee Yul;Haque, Md. Azizul;Cho, Kye Man
    • Journal of Applied Biological Chemistry
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    • v.63 no.4
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    • pp.429-437
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    • 2020
  • This study aimed to investigate the change in physicochemical properties and lactic acid bacterial communities during kimchi fermentation at different temperatures (8, 15, and 25 ℃) using two molecular genetics approaches, multiplex polymerase chain reaction and 16S rRNA gene sequencing. The pH during fermentation at 8, 15, and 25 ℃ decreased from 6.17 on the initial fermentation day to 3.92, 3.79, and 3.48 after 54, 30, and 24 days of fermentation, respectively, while the acidity increased from 0.24% to 1.12, 1.35, and 1.54%, respectively. In particular, the levels of lactic acid increased from 3.74 g/L on the initial day (day 0) to 14.43, 20.60, and 27.69 g/L during the fermentation after 24, 18, and 12 days at 8, 15, and 25 ℃, respectively, after that the lactic acid concentrations decreased slowly. The predominance of lactic acid bacteria (LAB) in the fermented kimchi was dependent on fermentation stage and temperature: Lactobacillus sakei appeared during the initial stage and Leuconsotoc mesenteroides was observed during the optimum-ripening stage at 8, 15, and 25 ℃. Lac. sakei and Lactobacillus plantarum grew rapidly in kimchi produced at 8, 15, and 25 ℃. In addition, Weissella koreensis first appeared at days 12, 9, and 6 at 8, 15, and 25 ℃ of fermentation, respectively. This result suggests that LAB population dynamics are rather sensitive to environmental conditions, such as pH, acidity, salinity, temperature, and chemical factors including free sugar and organic acids.

Precise control of mitophagy through ubiquitin proteasome system and deubiquitin proteases and their dysfunction in Parkinson's disease

  • Park, Ga Hyun;Park, Joon Hyung;Chung, Kwang Chul
    • BMB Reports
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    • v.54 no.12
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    • pp.592-600
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    • 2021
  • Parkinson's disease (PD) is one of the most common neurodegenerative diseases in the elderly population and is caused by the loss of dopaminergic neurons. PD has been predominantly attributed to mitochondrial dysfunction. The structural alteration of α-synuclein triggers toxic oligomer formation in the neurons, which greatly contributes to PD. In this article, we discuss the role of several familial PD-related proteins, such as α-synuclein, DJ-1, LRRK2, PINK1, and parkin in mitophagy, which entails a selective degradation of mitochondria via autophagy. Defective changes in mitochondrial dynamics and their biochemical and functional interaction induce the formation of toxic α-synuclein-containing protein aggregates in PD. In addition, these gene products play an essential role in ubiquitin proteasome system (UPS)-mediated proteolysis as well as mitophagy. Interestingly, a few deubiquitinating enzymes (DUBs) additionally modulate these two pathways negatively or positively. Based on these findings, we summarize the close relationship between several DUBs and the precise modulation of mitophagy. For example, the USP8, USP10, and USP15, among many DUBs are reported to specifically regulate the K48- or K63-linked de-ubiquitination reactions of several target proteins associated with the mitophagic process, in turn upregulating the mitophagy and protecting neuronal cells from α-synuclein-derived toxicity. In contrast, USP30 inhibits mitophagy by opposing parkin-mediated ubiquitination of target proteins. Furthermore, the association between these changes and PD pathogenesis will be discussed. Taken together, although the functional roles of several PD-related genes have yet to be fully understood, they are substantially associated with mitochondrial quality control as well as UPS. Therefore, a better understanding of their relationship provides valuable therapeutic clues for appropriate management strategies.

Population genetic analysis of Salurnis marginella (Hemiptera: Flatidae)

  • Choi, Hyun-Seok;Jeong, Su Yeon;Lee, Keon Hee;Jeong, Jun Seong;Park, Jeong Sun;Jeong, Na Ra;Kim, Min Jee;Lee, Wonhoon;Kim, Iksoo
    • International Journal of Industrial Entomology and Biomaterials
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    • v.43 no.2
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    • pp.67-77
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    • 2021
  • Salurnis marginella Guérin-Méneville, 1829 (Hemiptera: Flatidae) is an invasive species first reported in 2003 in Iksan, which is located in the mid-western region of South Korea, and subsequently found in the nearby regions in 2005. However, molecular-perspective reports on their invasive characteristics are not yet available. In this study, population genetic characteristics of Korean S. marginella were evaluated using the mitochondrial COI region and sequencing 124 individual samples collected in 11 Korean localities. A total of 12 haplotypes were identified with a maximum sequence divergence of 1.368% (9 bp). Haplotype diversity was relatively higher than that of other insect species invaded into Korea, providing 2-6 haplotypes per populations, indicating that introduction to Korea may have happened rather extensively and consistently. Nucleotide diversity (π) was the highest in Iksan but owing to the limited sample size (three individuals) from this locality, additional studies are required for drawing conclusive inference regarding the place of entry to Korea. Ulsan, the easternmost population in the present study, revealed nearly the lowest diversity estimates, such as the lowest H and the second-lowest π; a unique haplogroup with a higher frequency; and an independent genetic cluster, suggesting that the introduction of S. marginella to Ulsan was an independent event. Further collection in Korea and neighboring countries, including the original distributional range is necessary to elucidate the invasive dynamics of S. marginella

Exon Capture - Principle and Applications to Phylogenomics and Population Genomics of Fishes (엑손 포획 - 원리와 어류의 계통유전체학 및 집단유전체학으로의 응용)

  • Li, Chenhong
    • Korean Journal of Ichthyology
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    • v.33 no.4
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    • pp.205-216
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    • 2021
  • Phylogenetic reconstruction based on one locus or a few loci can be misleading due to gene-tree/species-tree discordance. Species delimitation and intraspecific studies also often suffered from low resolution because of insufficient statistic power when few loci were used. Exon capture method is one of the most efficient way to collect genome-scale data, which can significantly augment studies that aimed to investigate patterns and histories of organisms at both intraspecific and high level. Here, I showed the advancement of shifting from single-gene method to genomic approach and the benefit of applying exon capture method comparing to alternative genomic techniques. Then, I explained the principle of exon capture method as well as providing detailed recommendations for applying this method. Finally, I demonstrated exon capture method using two applications and discussed future perspectives of this technology.