• 제목/요약/키워드: Molecular size

검색결과 1,690건 처리시간 0.033초

Molecular Dynamics Simulations on Melting Properties of Free Icosahedral Copper Clusters

  • Kang, Jeong-Won;Hwang, Ho-Jung
    • Transactions on Electrical and Electronic Materials
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    • 제4권1호
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    • pp.1-6
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    • 2003
  • We have studied the size confinement effect on the properties of melting-like transition of small icosahedral copper clusters using a classical molecular dynamics simulation based on a well fitted empirical potential. We investigated the caloric curves of icosahedron nanoclusters and the significant depression in the melting temperatures of the copper nanoclusters was compared with that of the bulk copper. A structural transitions from decahedral to icosahedral shapes were shown. As the cluster size increased, the melting temperature increased, and the latent heat increased but seem to be saturated. However, the specific heat was unrelated to the cluster size.

Studies on the Separation Performances of Chlorophenol Compounds from Water by Thin Film Composite Membranes

  • Yogesh, K.M. Popat;Ganguly, B.;Brahmbhatt, H.;Bhattacharya, A.
    • Macromolecular Research
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    • 제16권7호
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    • pp.590-595
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    • 2008
  • The pressure driven membrane process has been a breakthrough in the removal of pollutants from drinking water. These experiments examined the removal of chlorophenol compounds from water using low pressure membranes. The removal performance of the membranes was based primarily on size exclusion. Apart from size exclusion, the polarity and pKa of the compounds also influences the membrane performance. The molecular size and dipole moments of the respective molecules were calculated using a quantum chemical method. The rejection of pollutants also followed the same trend as salt rejection by the membranes.

표면처리된 천연 제올라이트의 액체흡착 특성 (Liquid Adsorption Characteristics on Surface-treated Natural Zeolite)

  • 이재영;이홍기;이주성;심미자;김상욱
    • 한국표면공학회지
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    • 제26권6호
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    • pp.285-290
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    • 1993
  • A series of samples were prepared by treating natural zeolite from Kampo area with HCl and NaOH. And, the adsorption characteristics of some liquid samples were investigated by the Diamond-Kinter method. The adsorption amount of all liquid investigated was more effective in acid treatment than in alkali treatment. In the case of n-, iso-C3H7OH, thed adsorption amount of n-form which has smaller molecular size was larger. Similar tenedncy was observed in n-, iso-C4H9OH, but the amount was lower than n-, iso-C3H7OH. In CHCl3 and CCl4, that of CHCl, which is smaller molecular size and has polarity, was far lager. From the view of the molecular size, adsorption amount of C6H5CH3 and p-C6H4(CH3)2 showed the characteristics of surface activity rather than chemical treatment.

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Influences of Aldehyde Type and p-Substituent Type on Structural Characteristics of p-Alkylphenol Aldehyde Resins Using a Molecular Simulation

  • 최성신
    • Bulletin of the Korean Chemical Society
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    • 제20권2호
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    • pp.203-210
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    • 1999
  • Structural characteristics of isotactic p-alkylphenol acetaldehyde novolak resins with methyl, t-butyl, and t-octyl as the p-substituent and p-t-butylphenol aldehyde novolak resins with methylene, ethylidene, and propylidene as the linkage were calculated using molecular mechanics and molecular dynamics. The five p-alkylphenol aldehyde resins were found to have common structural characteristics that hydroxyl groups of the p-alkylphenols cluster in the center of the molecule by intramolecular hydrogen bonds of hydroxyl groups of the adjacent p-alkylphenols and the alkyl groups are extended out. Distances between oxygen atoms and between p-carbon atoms of the adjacent p-alkylphenols become longer as the size of the p-substituent increases from methyl to toctyl. Bond angles of the linkage built between the adjacent p-alkylphenols become wider by increasing the p-substituent size and by decreasing the linkage size.

DOM의 분자량과 크기분포에 따른 입상활성탄 공정의 평가 (Evaluation of Granular Activated Carbon Process Focusing on Molar mass and size distribution of DOM)

  • 채선하;이경혁
    • 상하수도학회지
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    • 제22권1호
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    • pp.31-38
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    • 2008
  • The primary objective of this study was to evaluate the variation of the molecular size distribution by granular activated carbon (GAC) adsorption. GAC adsorption was assessed by using the rapid small-scale column test (RSSCT) and high-performance size-exclusion chromatography (HPSEC) was used to analyze the molecular size distribution (MSD) in the effluent of GAC column. RSSCT study suggested that GAC adsorption exhibited excellent interrelationship between dissolved organic carbon (DOC) breakthrough and MSD as function of bed volumes passed. After GAC treatment, the nonadsorbable fraction which was about 25percents of influent DOC corresponded to the hydrophilic (HPI) natural organic carbon (NOM) of NOM fractions and was composed entirely of <300 molecular weight (MW) in the HPSEC at the initial stage of the RSSCT operation. The dominant MW fraction in the source water was 1,000~5,000daltons. At the bed volumes 2,500, MW <500 of GAC treated water was risen rather than it of source water. After the bed volumes 7,300 of operation, the MW 1,000~3,000 fraction was closed to about 80percents of DOC found in the GAC influent. The Number-average molecular weight (Mn) value determined using HPSEC for the effluent of GAC column was gently increased as DOC breakthrough progress. The quotient p(Mw/Mn) can be used to estimate the degree of polydispersity was shown greatest value for the GAC effluent at the initial stage of the RSSCT operation.

Comparison of Size-Exclusion Chromatography and Flow Field-Flow Fractionation for Separation of Whey Proteins

  • Kang, Da-Young;Moon, Jae-Mi;Lee, Seung-Ho
    • Bulletin of the Korean Chemical Society
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    • 제32권4호
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    • pp.1315-1320
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    • 2011
  • Whey protein (WP) is a mixture of proteins, and is of high nutritional values. WP has become an important source of functional ingredients in various health-promoting foods. In this study, size-exclusion chromatography (SEC) and asymmetrical flow field-flow fractionation (AsFlFFF) were used for separation and analysis of whey proteins. It was found that a lab-prepared WP from raw milk is mostly of ${\beta}$-lactoglobulin with small amount of higher molecular weight components, while a commercial whey protein isolate (WPI) powder contains relatively larger amount of components other than ${\beta}$-lactoglobulin, including IgG and protein aggregates. Results suggest that AsFlFFF provides higher resolution for the major whey proteins than SEC in their normal operation conditions. AsFlFFF could differentiate the BSA and Albumin, despite a small difference in their molecular weights, and also was able to separate much smaller amount of aggregates from monomers. It is noted that SEC was able to show the presence of low molecular weight components other than the major whey proteins in the WP samples, which AsFlFFF could not show, probably due to the partial loss of those low molecular weight species through the membrane.

La2/3Ca1/3MnO3 Nanoparticles with Novel Magnetoresistance Property

  • Zhang, Jianwu;Jang, Eue-Soon;Chung, Il-Won;Choy, Jin-Ho
    • Bulletin of the Korean Chemical Society
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    • 제25권2호
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    • pp.182-184
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    • 2004
  • Fine $La_{2/3}Ca_{1/3}MnO_3$ nanocrystalline powders have been successfully prepared by modified citrate pyrolysis process. The obtained LCMO nanoscale grains have a mean particle size of about 30 nm under optimal treatment conditions. The particle size can be controlled by adjusting processing parameters, such as treatment temperature and calcination time. X-ray diffraction, SEM and magnetoresistance effect were employed to study the crystal structure, morphology and magnetic property of these nanosized powders. A novel MR effect (MR > 45% (0 K < T < 340 K)) at room temperature has been found.

분자 압축 탈수방법을 이용한 인삼분말의 품질특성 (Quality Characteristics of Ginseng Powder using Molecular Press Dehydration Method)

  • 이현석;권기현;정진웅
    • Journal of Biosystems Engineering
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    • 제34권3호
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    • pp.155-160
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    • 2009
  • This study was attempted to quality characteristics of ginseng powder using molecular press dehydration(MD) method. Ginseng powder was dried using maltodextrin as dehydrating agents, and the quality of the ginseng powder was compared with that of freeze-drying and hot air-drying samples in terms of colors, moisture contents and grain size. The colors of ginseng powder using MD-drying and freeze-drying was better than hot air-dried ginseng powder. The moisture contents of ginseng powder using MD-drying was 9.49%, while freeze-drying was 4.14% and hot air-drying 11.71% after 72ball mill times. The grain size of ginseng powder using MD-drying and freeze-drying was better than hot air-drying ginseng powder. These results suggest that drying of ginseng powder using molecular press dehydration method is very efficient, because minimal cell destruction may be achieved.

결정립제어 레오로지 소재의 입자유동 해석 (Particle Flow Analysis of Grain-Size Controlled Rheology Materials)

  • 김현일;강충길
    • 한국정밀공학회:학술대회논문집
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    • 한국정밀공학회 2004년도 추계학술대회 논문집
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    • pp.774-777
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    • 2004
  • A rheology casting technology has some advantages compared with conventional forming processes such as die casting, squeeze casting and hot/cold forming. The liquid segregation is important on mechanical properties of materials using rheology casting. In this study, so, molecular dynamics simulations were performed for the control of liquid segregation. Because the dynamics of fluid flow about nano-scaled materials is completely different from continuum, molecular dynamics simulations were used. The behavior of particles was far from the truth according to boundary conditions in simple flow. But various movement of particles appear at two or more molecular simulations.

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Size Heterogeneity of Murine Tumor Necrosis Factors Induced from Mouse Peritoneal Macrophages

  • Baik, Na-Gyoung;Jeong, Jee-Yeong;Kim, Soung-Soo
    • BMB Reports
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    • 제28권1호
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    • pp.46-50
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    • 1995
  • Three kinds of mouse tumor necrosis factor (TNF), which have molecular weights of 35 kDa, 45 kDa, and 18 kDa on SDS-PAGE, were partially purified from serum-free culture supernatants of mouse peritoneal macrophages induced with lipopolysaccharide. Analysis of the native molecular weights by gel filtration indicated that the 18 kDa and 45 kDa TNFs aggregate into 50 kDa and 100 kDa molecules, respectively, while the 35 kDa TNF is contained in high molecular weight aggregates of approximately 200 kDa. The three kinds of cytotoxic factors all elicited tumor reducing responses.

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