Molecular simulation is an exceptionally useful method for predicting self-assembled structures in various macromolecular systems, enlightening the origins of many interesting molecular events such as protein folding, polymer micellization, and ordering of molten block copolymer. The length scales of those events ranges widely from sub-nanometer scale to micron-scale or to even larger, which is the main obstacle to simulate all the events in an ab initio principle. In order to detour this major obstacle in the molecular simulation approach, a molecular model can be rebuilt by sacrificing some unimportant molecular details, based on two different perspectives with respect to the resolution of model. These two perspectives are generally referred to as 'atomistic' and 'mesoscopit'. This paper reviews various simulation methods for macromolecular self-assembly in both atomistic and mesoscopic perspectives.
Background and objective: This study was conducted to increase understanding of agriculture through agricultural experience programs for adolescents living in self-reliance residence hall, and to investigate changes in work performance ability through changes in hand function. Methods: There were 11 subjects, and the average age was 18.2 years, all males without disabilities. The agricultural experience program consists of a total of 10 sessions including orientation and watching videos on future agriculture, creating vegetable gardens, planting, managing each crop, harvesting, visiting the processing room, and selling at a local food store. Results: The change in agricultural literacy by the agricultural experience program positively improved from a score of 113.73 to 127.91 (p = .008). The changes by sub-item are as follows. The value and safety of agri-foods (p = .020) and agriculture and natural environment (p = .007) were significantly improved. The function and value of rural areas (p = .050), production of agricultural products (p = .160), processing and distribution of agricultural products (p = .248), and agricultural policies (p = .058) were not significantly changed. The simple function of the hands was measured by the number of pegs inserted during 30 seconds, and the assembly function was measured by the number of pegs inserted during 60 seconds. In the case of simple function, the dominant hand was improved from 14.82 to 15.83 (p = .014), andthe non-dominant hand was also significantly improved from 13.79 to 15.01 (p = .002). There was no significant improvement in the simple function (p = .153) and assembly function (p = .770) of both hands. Conclusion: It is considered that the agricultural experience program will enable youths living in self-reliance residence halls to enhance their understanding of agriculture as an occupation, and enable them to play a role as wise consumers by positively affecting improvements in their agricultural literacy and simple hand functions.
Kim, Dmitriy;Zhumagulova, Roza;Tazhigulova, Bibinur;Zharaspayeva, Gulzhanar;Azhiyeva, Galiya
Nuclear Engineering and Technology
/
v.48
no.1
/
pp.274-284
/
2016
Purpose: The purpose of this work is to describe the spectrometric analysis of gaseous cloud formation over reactor mixed uranium-and-plutonium (UP) fuel $(U_{0.8}Pu_{0.2})O_2$ samples heated to a temperature $>2,000^{\circ}C$, and thus forecast and evaluate radiation hazards threatening humans who cope with the consequences of any accident at a fission reactor loaded by UP mixed oxide $(U_{0.8}Pu_{0.2})O_2$, such as a mixture of 80% U and 20% Pu in weight. Materials and methods: The UP nuclear fuel samples were heated up to a temperature of over $2,000^{\circ}C$ in a suitable assembly (apparatus) at out-of-pile experiments' implementation, the experimental in-depth study of metabolism of active materials in living organisms by means of artificial irradiation of pigs by plutonium. Spectrometric measurements were carried out on the different exposed organs and tissues of pigs for the further estimation of human internal exposure by nuclear materials released from the core of a fission reactor fueled with UP mixed oxide. Results: The main results of the research described are the following: (1) following the research on the influence of mixed fuel fission products (radioactive isotopes being formed during reactor operation as a result of nuclear decay of elements included into the fuel composition) on living organisms, the authors determined the quantities of plutonium dioxide ($PuO_2$) that penetrated into blood and lay in the pulmonary region, liver, skeleton and other tissues; and (2) experiments confirmed that the output speed of plutonium out of the basic precipitation locations is very small. On the strength of the experimental evidence, the authors suggest that the biological output of plutonium can be disregarded in the process of evaluation of the internal irradiation doses.
Xian-Wen Li;Xing-Kang Su;Long Gu;Xiang-Yang Wang;Da-Jun Fan
Nuclear Engineering and Technology
/
v.55
no.5
/
pp.1802-1813
/
2023
Conjugate heat transfer between liquid metal and solid is a common phenomenon in a liquid-metal-cooled fast reactor's fuel assembly and heat exchanger, dramatically affecting the reactor's safety and economy. Therefore, comprehensively studying the sophisticated conjugate heat transfer in a liquid-metal-cooled fast reactor is profound. However, it has been evidenced that the traditional Simple Gradient Diffusion Hypothesis (SGDH), assuming a constant turbulent Prandtl number (Prt,, usually 0.85 - 1.0), is inappropriate in the Computational Fluid Dynamics (CFD) simulations of liquid metal. In recent decades, numerous studies have been performed on the four-equation model, which is expected to improve the precision of liquid metal's CFD simulations but has not been introduced into the conjugate heat transfer calculation between liquid metal and solid. Consequently, a four-equation model, consisting of the Abe k - ε turbulence model and the Manservisi k𝜃 - ε𝜃 heat transfer model, is applied to study the conjugate heat transfer concerning liquid metal in the present work. To verify the numerical validity of the four-equation model used in the conjugate heat transfer simulations, we reproduce Johnson's experiments of the liquid lead-bismuth-cooled turbulent pipe flow using the four-equation model and the traditional SGDH model. The simulation results obtained with different models are compared with the available experimental data, revealing that the relative errors of the local Nusselt number and mean heat transfer coefficient obtained with the four-equation model are considerably reduced compared with the SGDH model. Then, the thermal-hydraulic characteristics of liquid metal turbulent pipe flow obtained with the four-equation model are analyzed. Moreover, the impact of the turbulence model used in the four-equation model on overall simulation performance is investigated. At last, the effectiveness of the four-equation model in the CFD simulations of liquid sodium conjugate heat transfer is assessed. This paper mainly proves that it is feasible to use the four-equation model in the study of liquid metal conjugate heat transfer and provides a reference for the research of conjugate heat transfer in a liquid-metal-cooled fast reactor.
Nanoimprint lithography (NIL) is a new lithographic method that offers a sub-10nm feature size, high throughput, and low cost. One of the most serious problems of NIL is the stiction between mold and resist. The antistiction layer coating is very effective to prevent this stiction and ensure the successful NIL results. In this paper, an antistiction layer was deposited by VSAM (vapor self assembly monolayer) method on silicon samples with FOTS (perfluoroctyltrichlorosilane) as a precursor for making an antistiction layer. A specially designed LPCVD (low pressure chemical vapor deposition) was used for this experiment. All experiments were achieved after removing the humidity. First, the evaporation test of FOTS was performed for checking the evaporation temperature at low pressure. FOTS was evaporated at 5 Tow and $110^{\circ}C$. In order to evaluate the temperature effect on antistiction layer, chamber temperature was changed from 50 to $170^{\circ}C$ with 0.1ml of FOTS for 1 minute. Good hydrophobicity of all samples was shown at about $110^{\circ}$ of contact angle and under $20^{\circ}$ of hysteresis. The surface energies of all samples calculated by Lewis acid/base theory was shown to be about 15mN/m. The deposited thicknesses of all samples measured by ellipsometry were almost 1nm that was similar value of the calculated molecular length. The surface roughness of all samples was not changed after deposition but the friction force showed relatively high values and deviations deposited at under $110^{\circ}$. Also the white circles were founded in LFM images under $110^{\circ}$. High friction forces were guessed based on this irregular deposition. The optimized VSAM process for FOTS was achieved at $170^{\circ}C$, 5 Torr for 1 hour. The hot embossing process with 4 inch Si mold was successfully achieved after VSAM deposition.
Ozturk, Mehmet;Gurel, Ekrem;Watmough, Nicholas J.;Mandaci, Sevnur
BMB Reports
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v.40
no.5
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pp.697-707
/
2007
Cytochrome $cbb_3$ oxidase is a member of the heme-copper oxidase superfamily that catalyses the reduction of molecular oxygen to the water and conserves the liberated energy in the form of a proton gradient. Comparison of the amino acid sequences of subunit I from different classes of heme-copper oxidases showed that transmembrane helix VIII and the loop between transmembrane helices IX and X contain five highly conserved polar residues; Ser333, Ser340, Thr350, Asn390 and Thr394. To determine the relationship between these conserved amino acids and the activity and assembly of the $cbb_3$ oxidase in Rhodobacter capsulatus, each of these five conserved amino acids was substituted for alanine by site-directed mutagenesis. The effects of these mutations on catalytic activity were determined using a NADI plate assay and by measurements of the rate of oxygen consumption. The consequence of these mutations for the structural integrity of the $cbb_3$ oxidase was determined by SDS-PAGE analysis of chromatophore membranes followed by TMBZ staining. The results indicate that the Asn390Ala mutation led to a complete loss of enzyme activity and that the Ser333Ala mutation decreased the activity significantly. The remaining mutants cause a partial loss of catalytic activity. All of the mutant enzymes, except Asn390Ala, were apparently correctly assembled and stable in the membrane of the R. capsulatus.
Ji, Jiuxiu;Zhou, Lisheng;Guo, Yuanmei;Huang, Lusheng;Ma, Junwu
Asian-Australasian Journal of Animal Sciences
/
v.30
no.8
/
pp.1066-1073
/
2017
Objective: Growth-related traits are important economic traits in the swine industry. However, the genetic mechanism of growth-related traits is little known. The aim of this study was to screen the candidate genes and molecular markers associated with body dimension and body weight traits in pigs. Methods: A genome-wide association study (GWAS) on body dimension and body weight traits was performed in a White $Duroc{\times}Erhualian$$F_2$ intercross by the illumina PorcineSNP60K Beadchip. A mixed linear model was used to assess the association between single nucleotide polymorphisms (SNPs) and the phenotypes. Results: In total, 611 and 79 SNPs were identified significantly associated with body dimension traits and body weight respectively. All SNPs but 62 were located into 23 genomic regions (quantitative trait loci, QTLs) on 14 autosomal and X chromosomes in Sus scrofa Build 10.2 assembly. Out of the 23 QTLs with the suggestive significance level ($5{\times}10^{-4}$), three QTLs exceeded the genome-wide significance threshold ($1.15{\times}10^{-6}$). Except the one on Sus scrofa chromosome (SSC) 7 which was reported previously all the QTLs are novel. In addition, we identified 5 promising candidate genes, including cell division cycle 7 for abdominal circumference, pleiomorphic adenoma gene 1 and neuropeptides B/W receptor 1 for both body weight and cannon bone circumference on SSC4, phosphoenolpyruvate carboxykinase 1, and bone morphogenetic protein 7 for hip circumference on SSC17. Conclusion: The results have not only demonstrated a number of potential genes/loci associated with the growth-related traits in pigs, but also laid a foundation for studying the genes' role and further identifying causative variants underlying these loci.
Park, Sung-Bae;Yoon, Il;Seo, Joo-beom;Kim, Hyun-Jee;Kim, Jae-Sang;Lee, Shim-Sung
Bulletin of the Korean Chemical Society
/
v.27
no.5
/
pp.713-717
/
2006
$S_2O$-donor macrocyclic isomers incorporating a xylyl group in o- ($L^1$), m- ($L^2$) and p-positions ($L^3$) extract no metal ions except silver(I) from aqueous to chloroform phase. And the magnitudes of %Ex for silver(I) are in the order of $L^1$ > $L^2$ > $L^3$. Taking this result into account, $L^1$-$L^3$ were utilized as membrane active components to prepare potentiometric silver(I)-selective electrodes. The proposed macrocycles-based electrodes E1 ($L^1$), E2 ($L^2$) and E3 ($L^3$) exhibited comparable results which show considerable selectivity toward silver(I) over alkali, alkali earth and other transition metal ions. Comparative NMR study on $L^1$-$L^3$ and their complexes with silver(I) in solution was also accomplished. In addition, a unique sandwich-type complex $[Ag(L^1)_2]CIO_4$ was prepared from the assembly reaction of $L^1$ with $AgClO_4$ and structurally characterized by an X-ray diffraction analysis.
We identified four basic amino acid residues as nuclear localization signals (NLS) in the C-terminal domain of the prototype foamy viral (PFV) integrase (IN) protein that were essential for viral replication. We constructed seven point mutants in the C-terminal domain by changing the lysine and arginine at residues 305, 308, 313, 315, 318, 324, and 329 to threonine or proline, respectively, to identify residues conferring NLS activity. Our results showed that mutation of these residues had no effect on expression assembly, release of viral particles, or in vitro recombinant IN enzymatic activity. However, mutations at residues 305 (R ${\rightarrow}$ T), 313(R ${\rightarrow}$ T), 315(R ${\rightarrow}$ P), and 329(R ${\rightarrow}$ T) lead to the production of defective viral particles with loss of infectivity, whereas non-defective mutations at residues 308(R ${\rightarrow}$ T), 318(K ${\rightarrow}$ T), and 324(K ${\rightarrow}$ T) did not show any adverse effects on subsequent production or release of viral particles. Sub-cellular fractionation and immunostaining for viral protein PFV-IN and PFV-Gag localization revealed predominant cytoplasmic localization of PFV-IN in defective mutants, whereas cytoplasmic and nuclear localization of PFV-IN was observed in wild type and non-defective mutants. However sub-cellular localization of PFV-Gag resulted in predominant nuclear localization and less presence in the cytoplasm of the wild type and non-defective mutants. But defective mutants showed only nuclear localization of Gag. Therefore, we postulate that four basic arginine residues at 305, 313, 315 and 329 confer the karyoplilic properties of PFV-IN and are essential for successful viral integration and replication.
A nano-$MoS_2$/montmorillonite K-10 (K10) composite was prepared and characterized. The composite contains two types of 2H-$MoS_2$ nanoparticles. One is the hollow spherical $MoS_2$ with a size range of 75 nm, and the other is the spherical nano cluster of $MoS_2$ with a size range of 30 nm. The two kinds of nano-$MoS_2$ were formed via assembly of numerous $MoS_2$ nano-platelets with a size of ~10 nm. A tribological comparison was then made among nano-$MoS_2$/K10, K10, nano-$MoS_2$ and a mechanical mixture of K10 and nano-$MoS_2$. K10 reduced the wear but slightly increased the friction. Nano-$MoS_2$ remarkably reduced both friction and wear. The mechanical mixture demonstrated better wear resistance than nano-$MoS_2$, indicating a synergistic anti-wear effect of nano-$MoS_2$ and K10. The synergistic effect was reinforced using nano-$MoS_2$/K10 instead of the mechanical mixture. A part of the $MoS_2$ in the contact region always lubricated the friction pair, and the rest formed a tribofilm. K10 segregated the friction pair to alleviate the ablation wear but magnified the abrasive wear. S-$MoS_2$ protects K10 and they together function as both a lubricant and an isolating agent to reduce the ablation and abrasive wear.
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