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Sample records for carbon molecular sieves

  1. Carbon fiber composite molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Burchell, T.D.; Rogers, M.R.; Williams, A.M.

    1996-06-01

    The removal of CO{sub 2} is of significance in several energy applications. The combustion of fossil fuels, such as coal or natural gas, releases large volumes of CO{sub 2} to the environment. Several options exist to reduce CO{sub 2} emissions, including substitution of nuclear power for fossil fuels, increasing the efficiency of fossil plants and capturing the CO{sub 2} prior to emission to the environment. All of these techniques have the attractive feature of limiting the amount of CO{sub 2} emitted to the atmosphere, but each has economic, technical, or societal limitations. In the production of natural gas, the feed stream from the well frequently contains contaminants and diluents which must be removed before the gas can enter the pipeline distribution system. Notable amongst these diluent gasses is CO{sub 2}, which has no calorific value. Currently, the pipeline specification calls for <2 mol % CO{sub 2} in the gas. Gas separation is thus a relevant technology in the field of energy production. A novel separation system based on a parametric swing process has been developed that utilizes the unique combination of properties exhibited by our carbon fiber composite molecular sieve (CFCMS).

  2. Reassessing molecular sieving by kinked carbon nanotubes

    International Nuclear Information System (INIS)

    Based on molecular dynamics simulations for the transport of pure nitrogen (N2), oxygen (O2) and their mixture in kinked single-walled carbon nanotubes (SWCNTs), molecular sieving by the kinked model of SWCNTs is presented. The influences of gas pressure, temperature and the component ratio of N2 in the mixture on gas separation are investigated. Considering the tradeoff between the permeability and the purity of O2, the results show that a large gas pressure, 300–500 K of gas temperature and a low component ratio of N2 in the N2–O2 mixture can be advantageous to the efficiency of gas separation. The purity of O2 can be kept higher than 80% when the component ratio of N2 is lower than 3/4, which will be advantageous to the design of multi-level gas separation mechanisms. The findings may provide theoretical references for the design and manufacture of molecular sieving devices in engineering applications

  3. Copper modified carbon molecular sieves for selective oxygen removal

    Science.gov (United States)

    Sharma, Pramod K. (Inventor); Seshan, Panchalam K. (Inventor)

    1992-01-01

    Carbon molecular sieves modified by the incorporation of finely divided elemental copper useful for the selective sorption of oxygen at elevated temperatures. The carbon molecular sieves can be regenerated by reduction with hydrogen. The copper modified carbon molecular sieves are prepared by pyrolysis of a mixture of a copper-containing material and polyfunctional alcohol to form a sorbent precursor. The sorbent precursors are then heated and reduced to produce copper modified carbon molecular sieves. The copper modified carbon molecular sieves are useful for sorption of all concentrations of oxygen at temperatures up to about 200.degree. C. They are also useful for removal of trace amount of oxygen from gases at temperatures up to about 600.degree. C.

  4. Copper crystallite in carbon molecular sieves for selective oxygen removal

    Science.gov (United States)

    Sharma, Pramod K. (Inventor); Seshan, Panchalam K. (Inventor)

    1993-01-01

    Carbon molecular sieves modified by the incorporation of finely divided elemental copper useful for the selective sorption of oxygen at elevated temperatures. The carbon molecular sieves can be regenerated by reduction with hydrogen. The copper modified carbon molecular sieves are prepared by pyrolysis of a mixture of a copper-containing material and polyfurfuryl alcohol to form a sorbent precursor. The sorbent precursors are then heated and reduced to produce copper modified carbon molecular sieves. The copper modified carbon molecular sieves are useful for sorption of all concentrations of oxygen at temperatures up to about 200.degree. C. They are also useful for removal of trace amount of oxygen from gases at temperatures up to about 600.degree. C.

  5. Carbon molecular sieves for air separation from Nomex aramid fibers.

    Science.gov (United States)

    Villar-Rodil, Silvia; Martínez-Alonso, Amelia; Tascón, Juan M D

    2002-10-15

    Activated carbon fibers prepared from aramid fibers have proved to possess outstanding homogeneity in pore size, most of all when Nomex aramid fiber is used as precursor. Taking advantage of this feature, microporous carbon molecular sieves for air separation have been prepared through carbon vapor deposition of benzene on Nomex-derived carbon fibers activated to two different burnoff degrees. Carbon molecular sieves with good selectivity for this separation and showing acceptable adsorption capacities were obtained from ACFs activated to the two burnoff degrees chosen. PMID:12702417

  6. Effect of processing on carbon molecular sieve structure and performance

    KAUST Repository

    Das, Mita

    2010-11-01

    Sub-micron sized carbon molecular sieve (CMS) materials were produced via ball milling for subsequent use in hybrid material formation. A detailed analysis of the effects of the milling process in the presence of different milling environments is reported. The milling process apparently alters the molecular scale structure and properties of the carbon material. Three cases: unmilled, air milled and nitrogen milled, were analyzed in this work. The property changes were probed using equilibrium sorption experiments with different gases. Furthermore, WAXD and BET results also showed differences between milling processes. Finally in order to improve the interfacial polymer-sieve region of hybrid membranes, the CMS surface was chemically modified with a linkage unit capable of covalently bonding the polymer to the sieve. A published single-wall carbon nanotube (SWCNTs) modification method was adopted to attach a primary aromatic amine to the surface. Several aspects including rigidity, chemical composition, bulky groups and length were considered in selecting the preferred linkage unit. Fortunately kinetic and equilibrium sorption properties of the modified sieves showed very little difference from unmodified samples, suggesting that the linkage unit is not excessively filling or obstructing access to the pores of the CMSs during the modification process. © 2010 Elsevier Ltd. All rights reserved.

  7. Carbon Molecular Sieve Membrane (CMSM) for Industrial Gas Separation

    Institute of Scientific and Technical Information of China (English)

    WANG Kean; Haraya Kenji

    2003-01-01

    Membrane separation is an environmental benign technology for 21st century, and is developing quickly to replace the conventional distillation process. Carbon molecular sieve membrane (CMSM) was synthesized through the controlled pyrolysis of polyimide films. The CMSM is symmetric in structure and presents strong sieving effect towards gas molecules of slightly different diameters. The microstructure of CMSM was manipulated through the thermal treatment program and further modified through activation vapor/chemical depositions. It is demonstrated that CMSM can be synthesized/modified for specific gas mixtures, such as O2/N2, CO2/CH4, C3H6/C3H8, and ect. The pore size distribution, relationship between the permeance & selectivity on CMSM for the separation of some gas pairs was also investigated.

  8. Use of Carbon Fiber Composite Molecular Sieves for Air Separation

    Energy Technology Data Exchange (ETDEWEB)

    Baker, Frederick S [ORNL; Contescu, Cristian I [ORNL; Gallego, Nidia C [ORNL; Burchell, Timothy D [ORNL

    2005-09-01

    A novel adsorbent material, 'carbon fiber composite molecular sieve' (CFCMS), has been developed by the Oak Ridge National Laboratory. Its features include high surface area, large pore volume, and a rigid, permeable carbon structure that exhibits significant electrical conductivity. The unique combination of high adsorptive capacity, permeability, good mechanical properties, and electrical conductivity represents an enabling technology for the development of novel gas separation and purification systems. In this context, it is proposed that a fast-cycle air separation process that exploits a kinetic separation of oxygen and nitrogen should be possible using a CFCMS material coupled with electrical swing adsorption (ESA). The adsorption of O{sub 2}, N{sub 2}, and CO{sub 2} on activated carbon fibers was investigated using static and dynamic techniques. Molecular sieving effects in the activated carbon fiber were highlighted by the adsorption of CO{sub 2}, a more sensitive probe molecule for the presence of microporosity in adsorbents. The kinetic studies revealed that O2 was more rapidly adsorbed on the carbon fiber than N{sub 2}, and with higher uptake under equilibrium conditions, providing the fiber contained a high proportion of very narrow micropores. The work indicated that CFCMS is capable of separating O{sub 2} and N{sub 2} from air on the basis of the different diffusion rates of the two molecules in the micropore network of the activated carbon fibers comprising the composite material. In response to recent enquires from several potential users of CFCMS materials, attention has been given to the development of a viable continuous process for the commercial production of CFCMS material. As part of this effort, work was implemented on characterizing the performance of lignin-based activated carbon fiber, a potentially lower cost fiber than the pitch-based fibers used for CFCMS production to date. Similarly, to address engineering issues

  9. Preparation of carbon molecular sieve from lignocellulosic biomass: A review

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, Abdul Rahman [School of Chemical Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Mohammadi, Maedeh; Darzi, Ghasem Najafpour [Faculty of Chemical Engineering, Noushirvani University of Technology, Babol (Iran)

    2010-08-15

    A literature review on preparation of carbon molecular sieve (CMS) from lignocellulosic biomass is presented. The effect of various operation parameters such as pyrolytic temperature, flow rate of the carbonizing agent and time of pyrolysis on the carbonization of the lignocellulosic biomass as a carbon precursor was reviewed. Various physical and chemical processes for the activation of the biomass-based char and their effects on textural properties of the activated char were discussed. Conversion of activated chars to CMS as the final stage of the preparation process through different techniques of chemical vapor deposition (CVD) and controlled pyrolysis was assessed. Survey of literature revealed that production of CMS with BET surface area of 1247 m{sup 2}/g and micropore volume of 0.51 cm{sup 3}/g, under appropriate conditions has been reported. Also, maximum selectivity of 7.6 and 400 for separation of O{sub 2}/N{sub 2} and CO{sub 2}/CH{sub 4} was devoted to palm shell and coconut shell-based CMS, respectively. (author)

  10. Production of carbon molecular sieves from palm shell through carbon deposition from methane

    OpenAIRE

    Mohammadi Maedeh; Najafpour Ghasem D.; Mohamed Abdul Rahman

    2011-01-01

    The possibility of production of carbon molecular sieve (CMS) from palm shell as a waste lignocellulosic biomass was investigated. CMS samples were prepared through heat treatment processes including carbonization, physiochemical activation and chemical vapor deposition (CVD) from methane. Methane was pyrolyzed to deposit fine carbon on the pore mouth of palm shell-based activated carbon to yield CMS. All the deposition experiments were performed at 800 ºC, while the methane flow rate (...

  11. Carbon dioxide sorption in a nanoporous octahedral molecular sieve

    International Nuclear Information System (INIS)

    We have performed first-principles density functional theory calculations, incorporated with van der Waals interactions, to study CO2 adsorption and diffusion in nanoporous solid—OMS-2 (Octahedral Molecular Sieve). We found the charge, type, and mobility of a cation, accommodated in a porous OMS-2 material for structural stability, can affect not only the OMS-2 structural features but also CO2 sorption performance. This paper targets K+, Na+, and Ba2+ cations. First-principles energetics and electronic structure calculations indicate that Ba2+ has the strongest interaction with the OMS-2 porous surface due to valence electrons donation to the OMS-2 and molecular orbital hybridization. However, the Ba-doped OMS-2 has the worst CO2 uptake capacity. We also found evidence of sorption hysteresis in the K- and Na-doped OMS-2 materials. (paper)

  12. Structure–performance characterization for carbon molecular sieve membranes using molecular scale gas probes

    KAUST Repository

    Rungta, Meha

    2015-04-01

    © 2015 Elsevier Ltd. All rights reserved. Understanding the relationship between carbon molecular sieve (CMS) pore structure and corresponding gas separation performance enables optimization for a given gas separation application. The final pyrolysis temperature and starting polymer precursor are the two critical parameters in controlling CMS performance. This study considers structure and performance changes of CMS derived from a commercially available polymer precursor at different pyrolysis temperatures. As reviewed in this paper, most traditional characterization methods based on microscopy, X-ray diffraction, spectroscopy, sorption-based pore size distribution measurements etc. provide limited information for relating separation performance to the CMS morphology and structural changes. A useful alternative approach based on different sized gases as molecular scale probes of the CMS pore structure was successfully used here in conjunction with separation data to provide critical insights into the structure-performance relationships of the engineered CMS.

  13. Carbon-fiber composite molecular sieves for gas separation

    Energy Technology Data Exchange (ETDEWEB)

    Jagtoyen, M.; Derbyshire, F.; Kimber, G.; Fei, Y.Q. [Univ. of Kentucky Center for Applied Energy Research, Lexington, KY (United States)

    1995-08-01

    The progress of research in the development of novel, rigid, monolithic adsorbent carbon fiber composites is described. Carbon fiber composites are produced at ORNL and activated at the CAER using steam or CO{sub 2} under different conditions, with the aims of producing a uniform degree of activation through the material, and of closely controlling pore structure and adsorptive properties The principal focus of the work to date has been to produce materials with narrow porosity for use in gas separations.

  14. Production of carbon molecular sieves from palm shell through carbon deposition from methane

    Directory of Open Access Journals (Sweden)

    Mohammadi Maedeh

    2011-01-01

    Full Text Available The possibility of production of carbon molecular sieve (CMS from palm shell as a waste lignocellulosic biomass was investigated. CMS samples were prepared through heat treatment processes including carbonization, physiochemical activation and chemical vapor deposition (CVD from methane. Methane was pyrolyzed to deposit fine carbon on the pore mouth of palm shell-based activated carbon to yield CMS. All the deposition experiments were performed at 800 ºC, while the methane flow rate (100, 200, 300 mL min-1 CH4 diluted in 500 mL min-1 N2 and deposition time (30 to 60 min were the investigated parameters. The textural characteristics of the CMSs were assessed by N2 adsorption. The largest BET surface area (752 m2 g-1, micropore surface area (902.2 m2 g-1 and micropore volume (0.3466 cm3 g-1 was obtained at the CH4 flow rate of 200 mL min-1 and deposition time of 30 min. However, prolonging the deposition time to 45 min yielded in a micropouros CMS with a narrow pore size distribution.

  15. Carbon-fiber composite molecular sieves for gas separation

    Energy Technology Data Exchange (ETDEWEB)

    Jagtoyen, M.; Derbyshire, F. [Univ. of Kentucky, Lexington, KY (United States)

    1996-08-01

    This report describes continuing work on the activation and characterization of formed carbon fiber composites. The composites are produced at the Oak Ridge National Laboratory (ORNL) and activated at the Center for Applied Energy Research (CAER) using steam, CO{sub 2}, or O{sub 2} at different conditions of temperature and time, and with different furnace configurations. The general aims of the project are to produce uniformly activated samples with controlled pore structures for specialist applications such as gas separation and water treatment. In previous work the authors reported that composites produced from isotropic pitch fibers weighing up to 25g can be uniformly activated through the appropriate choice of reaction conditions and furnace configurations. They have now succeeded in uniformly activating composites of dimensions up to 12 x 7 x 6 cm, or up to about 166 gram - a scale-up factor of about six. Part of the work has involved the installation of a new furnace that can accommodate larger composites. Efforts were made to achieve uniform activation in both steam and CO{sub 2}. The authors have also succeeded in producing materials with very uniform and narrow pore size distributions by using a novel method involving low temperature oxygen chemisorption in combination with heat treatment in N{sub 2} at high temperatures. Work has also started on the activation of PAN based carbon fibers and fiber composites with the aim of producing composites with wide pore structures for use as catalyst supports. So far activation of the PAN fiber composites supplied by ORNL has been difficult which is attributed to the low reactivity of the PAN fibers. As a result, studies are now being made of the activation of the PAN fibers to investigate the optimum carbonization and activation conditions for PAN based fibers.

  16. Fabrication variables affecting the structure and properties of supported carbon molecular sieve membranes for hydrogen separation

    KAUST Repository

    Briceño, Kelly

    2012-10-01

    A high molecular weight polyimide (Matrimid) was used as a precursor for fabricating supported carbon molecular sieve membranes without crack formation at 550-700°C pyrolysis temperature. A one-step polymer (polyimide) coating method as precursor of carbon layer was used without needing a prior modification of a TiO 2 macroporous support. The following fabrication variables were optimized and studied to determine their effect on the carbon structure: polymeric solution concentration, solvent extraction, heating rate and pyrolysis temperature. Two techniques (Thermogravimetric analysis and Raman spectroscopy) were used to determine these effects on final carbon structure. Likewise, the effect of the support was also reported as an additional and important variable in the design of supported carbon membranes. Atomic force microscopy and differential scanning calorimetry quantified the degree of influence. Pure gas permeation tests were performed using CH 4, CO, CO 2 and H 2. The presence of a molecular sieving mechanism was confirmed after defects were plugged with PDMS solution at 12wt%. Gas selectivities higher than Knudsen theoretical values were reached with membranes obtained over 650°C, showing as best values 4.46, 4.70 and 10.62 for H 2/N 2, H 2/CO and H 2/CH 4 ratio, respectively. Permeance values were over 9.82×10 -9mol/(m 2Pas)during pure hydrogen permeation tests. © 2012 Elsevier B.V.

  17. Carbon molecular sieve membranes derived from Matrimid® polyimide for nitrogen/methane separation

    KAUST Repository

    Ning, Xue

    2014-01-01

    A commercial polyimide, Matrimid® 5218, was pyrolyzed under an inert argon atmosphere to produce carbon molecular sieve (CMS) dense film membranes for nitrogen/methane separation. The resulting CMS dense film separation performance was evaluated using both pure and mixed N2/CH4 permeation tests. The effects of final pyrolysis temperature on N 2/CH4 separation are reported. The separation performance of all CMS dense films significantly exceeds the polymer precursor dense film. The CMS dense film pyrolyzed at 800 C shows very attractive separation performance that surpasses the polymer membrane upper bound line, with N 2 permeability of 6.8 Barrers and N2/CH4 permselectivity of 7.7 from pure gas permeation, and N2 permeability of 5.2 Barrers and N2/CH4 permselectivity of 6.0 from mixed gas permeation. The temperature dependences of permeabilities, sorption coefficients, and diffusion coefficients of the membrane were studied, and the activation energy for permeation and diffusion, as well as the apparent heats of sorption are reported. The high permselectivity of this dense film is shown to arise from a significant entropic contribution in the diffusion selectivity. The study shows that the rigid \\'slit-shaped\\' CMS pore structure can enable a strong molecular sieving effect to effectively distinguish the size and shape difference between N2 and CH4. © 2013 Elsevier Ltd. All rights reserved.

  18. Synthesis of supported carbon molecular sieve membranes by pyrolysis of phenolic resin

    International Nuclear Information System (INIS)

    In this study, the supported carbon molecular sieve membranes have been successfully prepared from phenolic resin. The membrane support was prepared by blending cellulose acetate with phenolic resin. This blend was pressed at 1200 bar resulting in disk-shaped supports of 35 mm in diameter and 2.5 mm in thickness. Meanwhile the solution of phenolic resin diluted in N-methylpyrrolidone was casted over the support using spin coating method. The resulting disk was pyrolyzed at temperature of 300-450 degree Celsius and holding time of 15-60 minutes. Permeation experiments were performed with CO2, N2 and CH4. The highest CO2 permeation flux was obtained for the membrane submitted to an end temperature of 400 degree Celsius for 45 minutes. At this point, the CO2/ CH4 and CO2/ N2 perm selectivities were 4.08 and 2.82, respectively. (author)

  19. Correlation Between Pyrolysis Atmosphere and Carbon Molecular Sieve Membrane Performance Properties

    KAUST Repository

    Kiyono, Mayumi

    2011-01-01

    Carbon molecular sieve (CMS) membranes have attractive separation performance properties, greatly exceeding an "upper bound" trade-off curve of polymeric membrane performance. CMS membranes are prepared by pyrolyzing polymers, well above their glass transition temperatures. Multiple factors, such as polymer precursor and pyrolysis protocol, are known to affect the separation performance. In this study, a correlation observed between pyrolysis atmosphere and CMS separation performance properties is discussed. Specifically, oxygen exposure during the pyrolysis process is the focus. The theory and details of the oxygen exposure and development of a new CMS preparation method using oxygen as a "dopant" will be described with a strong correlation observed with separation performance for CMS membranes prepared with various polymer precursors. In addition, study of possible mass transfer limitations on the oxygen "doping" process will be described to clarify the basis for the equilibrium-based interpretation of doping data. The method is also explored by changing the pyrolysis temperature. © 2011 Elsevier B.V.

  20. A Pilot-Scale System for Carbon Molecular Sieve Hollow Fiber Membrane Manufacturing

    KAUST Repository

    Karvan, O.

    2012-12-21

    Carbon molecular sieve (CMS) membranes offer advantages over traditional polymeric membrane materials, but scale-up of manufacturing systems has not received much attention. In the recent decade, there has been a dramatic increase in fundamental research on these materials with a variety of applications being studied. The results from a pilot-scale CMS production system are presented. This system was designed based on extensive laboratory research, and hollow fiber membranes produced in this system show similar performance compared to membranes produced using a smaller bench-scale system. After optimizing the system design, a 93% recovery of the precursor fibers for use in membrane module preparation were obtained. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Microwave regeneration of molecular sieves

    International Nuclear Information System (INIS)

    Molecular sieve driers have been included in the design of tritium handling systems for fusion reactors. In these systems there is a need to maintain extremely low exit dew points from the driers as well as a capability to rapidly reduce tritium concentrations following an accident. The required capacity of the driers is very high. The conventional method of regenerating these sieves after a water adsorption cycle is with hot air. However, because water is rapidly heated by microwave energy, this technology may be suitable for decreasing the bed regeneration time and hence may allow reduced capital and operating costs associated with a smaller bed. The present study was conducted to obtain preliminary information on the technical feasibility of regenerating molecular sieves with microwave energy. The study concentrated on Type 4A molecular sieve with a few tests on Type 13X sieve and also a silica gel adsorbent

  2. Sorbate Transport in Carbon Molecular Sieve Membranes and FAU/EMT Intergrowth by Diffusion NMR

    Directory of Open Access Journals (Sweden)

    John J. Low

    2012-02-01

    Full Text Available In this paper we present and discuss selected results of our recent studies of sorbate self-diffusion in microporous materials. The main focus is given to transport properties of carbon molecular sieve (CMS membranes as well as of the intergrowth of FAU-type and EMT-type zeolites. CMS membranes show promise for applications in separations of mixtures of small gas molecules, while FAU/EMT intergrowth can be used as an active and selective cracking catalyst. For both types of applications diffusion of guest molecules in the micropore networks of these materials is expected to play an important role. Diffusion studies were performed by a pulsed field gradient (PFG NMR technique that combines advantages of high field (17.6 T NMR and high magnetic field gradients (up to 30 T/m. This technique has been recently introduced at the University of Florida in collaboration with the National Magnet Lab. In addition to a more conventional proton PFG NMR, also carbon-13 PFG NMR was used.

  3. Carbon molecular sieve gas separation membranes based on an intrinsically microporous polyimide precursor

    KAUST Repository

    Ma, Xiaohua

    2013-10-01

    We report the physical characteristics and gas transport properties for a series of pyrolyzed membranes derived from an intrinsically microporous polyimide containing spiro-centers (PIM-6FDA-OH) by step-wise heat treatment to 440, 530, 600, 630 and 800 C, respectively. At 440 C, the PIM-6FDA-OH was converted to a polybenzoxazole and exhibited a 3-fold increase in CO2 permeability (from 251 to 683 Barrer) with a 50% reduction in selectivity over CH4 (from 28 to 14). At 530 C, a distinct intermediate amorphous carbon structure with superior gas separation properties was formed. A 56% increase in CO2-probed surface area accompanied a 16-fold increase in CO2 permeability (4110 Barrer) over the pristine polymer. The graphitic carbon membrane, obtained by heat treatment at 600 C, exhibited excellent gas separation properties, including a remarkable CO2 permeability of 5040 Barrer with a high selectivity over CH4 of 38. Above 600 C, the strong emergence of ultramicroporosity (<7 Å) as evidenced by WAXD and CO2 adsorption studies elicits a prominent molecular sieving effect, yielding gas separation performance well above the permeability-selectivity trade-off curves of polymeric membranes. © 2013 Elsevier Ltd. All rights reserved.

  4. Adsorption and double layer charging in molecular sieve carbons in relation to molecular dimensions and pore structures

    International Nuclear Information System (INIS)

    The pore structure of a fibrous carbon molecular sieve was studied by adsorption of molecular probes. Mild activation steps enabled the graduated opening of critical pore dimensions in the range 3.1-5.0 A, which keeps adsorption selectivity between molecules differing by 0.2 A in cross section diameter, to be considerably greater than 100/1. High adsorption stereospecificity over a wide pore dimension range enabled the studied adsorbates to be ordered in a sequence of increasing critical molecular dimension. Estimation of molecular dimensions by various experimental methods was discussed and their relevance to nonspherical molecules was evaluated. Polar molecules assume different dimensions depending on whether the carbon surface was polar (oxidized) or not. Hydrogen acquires, surprisingly, large width in accordance with its high liquid molar volume. Adsorbent-adsorbate interactions play a crucial role in determining molecular dimensions. Adsorption of ions from aqueous solutions into the developed ultramicropores of fibrous carbon electrodes was also studied. The dependence of the double layer capacitance and the charging rate on the pore critical dimension and on surface oxidation was studied using linear potential sweep voltametry. (Author)

  5. Matrimid® derived carbon molecular sieve hollow fiber membranes for ethylene/ethane separation

    KAUST Repository

    Xu, Liren

    2011-09-01

    Carbon molecular sieve (CMS) membranes have shown promising separation performance compared to conventional polymeric membranes. Translating the very attractive separation properties from dense films to hollow fibers is important for applying CMS materials in realistic gas separations. The very challenging ethylene/ethane separation is the primary target of this work. Matrimid® derived CMS hollow fiber membranes have been investigated in this work. Resultant CMS fiber showed interesting separation performance for several gas pairs, especially high selectivity for C2H4/C2H6. Our comparative study between dense film and hollow fiber revealed very similar selectivity for both configurations; however, a significant difference exists in the effective separation layer thickness between precursor fibers and their resultant CMS fibers. SEM results showed that the deviation was essentially due to the collapse of the porous substructure of the precursor fiber. Polymer chain flexibility (relatively low glass transition temperature (Tg) for Matrimid® relative to actual CMS formation) appears to be the fundamental cause of substructure collapse. This collapse phenomenon must be addressed in all cases involving intense heat-treatment near or above Tg. We also found that the defect-free property of the precursor fiber was not a simple predictor of CMS fiber performance. Even some precursor fibers with Knudsen diffusion selectivity could be transformed into highly selective CMS fibers for the Matrimid® precursor. To overcome the permeance loss problem caused by substructure collapse, several engineering approaches were considered. Mixed gas permeation results under realistic conditions demonstrate the excellent performance of CMS hollow fiber membrane for the challenging ethylene/ethane separation. © 2011 Elsevier B.V.

  6. Carbon molecular sieve dense film membranes derived from Matrimid® for ethylene/ethane separation

    KAUST Repository

    Rungta, Meha

    2012-04-01

    Development of dense film carbon molecular sieve (CMS) membranes for ethylene/ethane (C 2H 4/C 2H 6) separation is reported. A commercial polyimide, Matrimid®, was pyrolyzed under vacuum and inert argon atmosphere, and the resultant CMS films were characterized using pure C 2H 4 and C 2H 6 permeation at 35 °C, 50 psia feed pressure. The effects on C 2H 4/C 2H 6 separation caused by different final vacuum pyrolysis temperatures from 500 to 800 °C are reported. For all pyrolysis temperatures separation surpassed the estimated \\'upper bound\\' solution processable polymer line for C 2H 4 permeability vs. C 2H 4/C 2H 6 selectivity. C 2H 4 permeability decreased and selectivity increased with increasing pyrolysis temperature until 650-675 °C where an optimum combination of C 2H 4 permeability ∼14-15 Barrer with C 2H 4/C 2H 6 selectivity ∼12 was observed. A modified heating rate protocol for 675 °C showed further increase in permeability with no selectivity loss. CMS films produced from argon pyrolysis showed results comparable to vacuum pyrolysis. Further, mixed gas (63.2 mol% C 2H 4 + 36.8 mol% C 2H 6) permeation showed a slightly lower C 2H 4 permeability with C 2H 4/C 2H 6 selectivity increase rather than a decrease that is often seen with polymers. The high selectivity of these membranes was shown to arise from a high \\'entropic selection\\' indicating that the \\'slimmer\\' ethylene molecule has significant advantage over ethane in passing through the rigid \\'slit-shaped\\' CMS pore structure. © 2011 Elsevier Ltd. All rights reserved.

  7. Mesoporous molecular sieve catalysts

    DEFF Research Database (Denmark)

    Højholt, Karen Thrane

    the micropores. Furthermore, preliminary work was done using mesoporous ZSM-5 zeolites as support material for anchoring molecular CoMo6 species for the application as potential bi-functional catalyst in simultaneous hydrodesulfurisation (HDS) and hydrocracking. HDS activity tests revealed that the...... of different catalytic applications. Primarily the zeolites were modified regarding the porosity and the introduction of metals to the framework. The obtained materials were used as solid acid catalysts, as an inert matrix for stabilising metal nanoparticles and as an anchoring material for molecular...... only be used as solid acid catalysts but can also be used as a size-selective matrix. It was shown that it is possible to encapsulate 1-2 nm sized gold nanoparticles by silicalite-1 or ZSM-5 zeolite crystals thereby forming a sintering-stable and substrate size-selective oxidation catalyst. After...

  8. Carbon Molecular Sieve Membrane as a True One Box Unit for Large Scale Hydrogen Production

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Paul

    2012-05-01

    IGCC coal-fired power plants show promise for environmentally-benign power generation. In these plants coal is gasified to syngas then processed in a water gas-shift (WGS) reactor to maximize the hydrogen/CO{sub 2} content. The gas stream can then be separated into a hydrogen rich stream for power generation and/or further purified for sale as a chemical and a CO{sub 2} rich stream for the purpose of carbon capture and storage (CCS). Today, the separation is accomplished using conventional absorption/desorption processes with post CO{sub 2} compression. However, significant process complexity and energy penalties accrue with this approach, accounting for ~20% of the capital cost and ~27% parasitic energy consumption. Ideally, a one-box process is preferred in which the syngas is fed directly to the WGS reactor without gas pre-treatment, converting the CO to hydrogen in the presence of H{sub 2}S and other impurities and delivering a clean hydrogen product for power generation or other uses. The development of such a process is the primary goal of this project. Our proposed "one-box" process includes a catalytic membrane reactor (MR) that makes use of a hydrogen-selective, carbon molecular sieve (CMS) membrane, and a sulfur-tolerant Co/Mo/Al{sub 2}O{sub 3} catalyst. The membrane reactor's behavior has been investigated with a bench top unit for different experimental conditions and compared with the modeling results. The model is used to further investigate the design features of the proposed process. CO conversion >99% and hydrogen recovery >90% are feasible under the operating pressures available from IGCC. More importantly, the CMS membrane has demonstrated excellent selectivity for hydrogen over H{sub 2}S (>100), and shown no flux loss in the presence of a synthetic "tar"-like material, i.e., naphthalene. In summary, the proposed "one-box" process has been successfully demonstrated with the bench-top reactor. In parallel we have successfully designed and

  9. Molecular sieve isolation technique for use in stable carbon isotope analysis of individual long-chain n-alkanes in crude oil

    International Nuclear Information System (INIS)

    An isolation procedure of microgram amounts of long-chain n-alkanes from crude oil using molecular sieve was examined for its applicability to stable carbon isotope analysis by gas chromatography/isotope ratio mass spectrometry (GC/IRMS). The procedure examined is as follows: molecular sieve (type 5A, 200 mg) in 1 ml of isooctane solvent are mixed with a saturated hydrocarbon fraction extracted from an appropriate amount (approx. 20 mg) of crude oil and stayed at room temperatures for more than 3 hours. Long-chain n-alkanes are isolated by extraction with n-hexane after dissolution of the resulting molecular sieve with 47% hydrofluoric acid solution. The recoveries were 90±6% for C15-C34 n-alkanes when their total amounts applied do not exceed 1.4 mg. No effect of the isolation procedure on carbon isotope ratios of n-alkanes was observed. (author)

  10. Application of molecular sieves in the fractionation of lemongrass oil from high-pressure carbon dioxide extraction

    Directory of Open Access Journals (Sweden)

    L. Paviani

    2006-06-01

    Full Text Available The aim of this work was to study the feasibility of simultaneous process of high-pressure extraction and fractionation of lemongrass essential oil using molecular sieves. For this purpose, a high-pressure laboratory-scale extraction unit coupled with a column with four different stationary phases for fractionation: ZSM5 zeolite, MCM-41 mesoporous material, alumina and silica was employed. Additionally, the effect of carbon dioxide extraction variables on the global yield and chemical composition of the essential oil was also studied in a temperature range of 293 to 313 K and a pressure range of 100 to 200 bar. The volatile organic compounds of the extracts were identified by a gas chromatograph coupled with a mass spectrometer detector (GC/MS. The results indicated that the extraction process variables and the stationary phase exerted an effect on both the extraction yield and the chemical composition of the extracts.

  11. Gas Separation Performance of Carbon Molecular Sieve Membranes Based on 6FDA-mPDA/DABA (3:2) Polyimide

    KAUST Repository

    Qiu, Wulin

    2014-02-23

    6FDA-mPDA/DABA (3:2) polyimide was synthesized and characterized for uncross-linked, thermally crosslinked, and carbon molecular sieve (CMS) membranes. The membranes were characterized with thermogravimetric analysis, FTIR spectroscopy, wide-angle X-ray diffraction, and gas permeation tests. Variations in the d spacing, the formation of pore structures, and changes in the pore sizes of the CMS membranes were discussed in relation to pyrolysis protocols. The uncross-linked polymer membranes showed high CO 2/CH4 selectivity, whereas thermally crosslinked membranes exhibited significantly improved CO2 permeability and excellent CO2 plasticization resistance. The CMS membranes showed even higher CO2 permeability and CO2/CH4 selectivity. An increase in the pyrolysis temperature resulted in CMS membranes with lower gas permeability but higher selectivity. The 550 °C pyrolyzed CMS membranes showed CO2 permeability as high as 14 750 Barrer with CO 2/CH4 selectivity of approximately 52. Even 800 °C pyrolyzed CMS membranes still showed high CO2 permeability of 2610 Barrer with high CO2/CH4 selectivity of approximately 118. Both polymer membranes and the CMS membranes are very attractive in aggressive natural gas purification applications. Permeating through: Polyimide-based uncross-linked, thermally crosslinked, and carbon molecular sieve (CMS) membranes are prepared. Variations in the d spacing, the formation of pore structures, and changes in the pore sizes of the CMS membranes are discussed in relation to pyrolysis protocols. Both the polymer and CMS membranes are very attractive in aggressive natural gas purification applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Production of carbon molecular sieves from Illinois coal. Final technical report, 1 September, 1992--31 August 1993

    Energy Technology Data Exchange (ETDEWEB)

    Lizzio, A.A.; Rostam-Abadi, M. [Illinois State Geological Survey, Champaign, IL (United States)

    1993-12-31

    Carbon molecular sieves (CMS) have become an increasingly important class of adsorbents for use in gas separation and recovery processes. The overall objective of this project is to determine whether Illinois Basin coals are a suitable feedstock for the production of CMS and to evaluate the potential application of these products in commercial gas separation processes. In Phase 1 of this project, gram quantities of char were prepared from Illinois coal in a fixed-bed reactor under a wide range of pyrolysis and activation conditions. Chars having surface areas of 1,500--2,100 m{sup 2}/g were produced by chemical activation using potassium hydroxide (KOH) as the chemical activant. These high surface area (HSA) chars had more than twice the adsorption capacity of commercial molecular sieves. The kinetics of adsorption of various gases, e.g., O{sub 2}, N{sub 2}, CO{sub 2}, CH{sub 4}, and H{sub 2}, on these chars at 25 C was determined. Several chars showed good potential for efficient O{sub 2}/N{sub 2}, CO{sub 2}/CH{sub 4} and CH{sub 4}/H{sub 2} separation. In Phase 2 of this project, larger quantities of char are being prepared from Illinois coal in a batch fluidized-bed reactor and in a continuous rotary tube kiln. The ability of these chars to separate binary gas mixtures is tested in an adsorption column/gas chromatography system. Oxygen and nitrogen breakthrough curves obtained for selected chars were compared to those of a commercial zeolite. Selected chars were subjected to a nitric acid oxidation treatment. The air separation capability of nitric acid treated char was strongly dependent on the outgassing conditions used prior to an O{sub 2}/N{sub 2} adsorption experiment. An outgassing temperature of 130--160 C produced chars with the most favorable air separation properties. 61 refs.

  13. Ni(II) decorated nano silicoaluminophosphate molecular sieves-modified carbon paste electrode as an electrocatalyst for electrooxidation of methanol

    Indian Academy of Sciences (India)

    SEYED KARIM HASSANINEJAD-DARZI; MOSTAFA RAHIMNEJAD; SEYEDEH ELHAM MOKHTARI

    2016-06-01

    In this work, we reported amethod for the synthesis of nanosized silicoaluminophosphate (SAPO) molecular sieves that are important members of zeolites family. The synthesized SAPO was characterized using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) as well as infrared (IR) techniques. Then, the modified carbon paste electrode was prepared by nano SAPO molecular sieves and nickel (II) ion incorporated at this electrode. The electrochemical behaviour of the modified electrode (Ni-SAPO/CPE) towards the oxidation of methanol was investigated by cyclic voltammetry and hronoamperometry methods. It has been found that the oxidation current is extremely increased by using Ni-SAPO/CPE compared to the unmodified Ni-CPE, it seems that Ni$^{2+}$ inclusion into nano SAPO channels provides the active sites for catalysis of methanol oxidation. The effect of some parameters such as scan rate of potential, concentration of methanol, amount of SAPO was investigated on the oxidation of methanol at the surface of modified electrode. The values of electron transfer coefficient, charge-transfer rate constant and electrode surface coverage for the Ni(II)/Ni(III) couple in the surface of Ni-SAPO/CPE were found to be 0.555, 0.022 s$^{−1}$ and 5.995 $\\times$ 10$^{−6}$ mol cm$^{−2}$, respectively. Also, the diffusion coefficient and the mean value of catalytic rate constant for methanol and redox sites of modified electrode were obtained to be $1.16\\times 10^{−5}$ cm$^2$ s$^{−1}$ and $4.62\\times 10^4$ cm$^3$ mol$^{−1} s$^{−1}$, respectively. The good catalytic activity, high sensitivity, good selectivity and stability and easy in preparation rendered the Ni-SAPO/CPE to be a capable electrode for electrocatalytic oxidation of methanol.

  14. An efficient synthesis of graphenated carbon nanotubes over the tailored mesoporous molecular sieves by chemical vapor deposition

    International Nuclear Information System (INIS)

    Highlights: ► Tailored 3D cubic Ni/KIT-6 with large pores was synthesized successfully. ► The new hybrid g-CNTs in large scale were synthesized using Ni/KIT-6 by CVD method. ► The use of mesoporous material by CVD method would be an ideal choice to prepare g-CNTs at reasonable cost. ► This type of g-CNTs might be a new avenue for nano-electronic applications. - Abstract: The new hybrid of graphenated carbon nanotubes (g-CNTs) was superior to either CNTs or graphene. Mesoporous 3D cubic Ni/KIT-6 were synthesized hydrothermally through organic template route and then were used as catalytic template for the production of g-CNTs using acetylene as a carbon precursor by chemical vapor deposition (CVD) method. The deposited new hybrid carbon materials were purified and analyzed by various physico-chemical techniques such as XRD, TGA, SEM, TEM and Raman spectroscopy techniques. The graphitization of CNTs was confirmed by TGA and HRTEM studies. Thermal stability, surface morphology, and structural morphology of these materials were revealed by TGA, SEM and TEM analysis, respectively. Moreover, the tailored mesoporous Ni/KIT-6 molecular sieves were found to possess better quality and massive quantity of g-CNTs produced compared to other catalytic template route

  15. An efficient synthesis of graphenated carbon nanotubes over the tailored mesoporous molecular sieves by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Atchudan, R. [Department of Applied Chemistry, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Department of Chemistry, CEG Campus, Anna University, Chennai 600025 (India); Joo, Jin., E-mail: joojin@knu.ac.kr [Department of Applied Chemistry, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Pandurangan, A., E-mail: pandurangan_a@yahoo.com [Department of Chemistry, CEG Campus, Anna University, Chennai 600025 (India)

    2013-06-01

    Highlights: ► Tailored 3D cubic Ni/KIT-6 with large pores was synthesized successfully. ► The new hybrid g-CNTs in large scale were synthesized using Ni/KIT-6 by CVD method. ► The use of mesoporous material by CVD method would be an ideal choice to prepare g-CNTs at reasonable cost. ► This type of g-CNTs might be a new avenue for nano-electronic applications. - Abstract: The new hybrid of graphenated carbon nanotubes (g-CNTs) was superior to either CNTs or graphene. Mesoporous 3D cubic Ni/KIT-6 were synthesized hydrothermally through organic template route and then were used as catalytic template for the production of g-CNTs using acetylene as a carbon precursor by chemical vapor deposition (CVD) method. The deposited new hybrid carbon materials were purified and analyzed by various physico-chemical techniques such as XRD, TGA, SEM, TEM and Raman spectroscopy techniques. The graphitization of CNTs was confirmed by TGA and HRTEM studies. Thermal stability, surface morphology, and structural morphology of these materials were revealed by TGA, SEM and TEM analysis, respectively. Moreover, the tailored mesoporous Ni/KIT-6 molecular sieves were found to possess better quality and massive quantity of g-CNTs produced compared to other catalytic template route.

  16. High-performance carbon molecular sieve membranes for ethylene/ethane separation derived from an intrinsically microporous polyimide

    KAUST Repository

    Salinas, Octavio

    2015-11-18

    An intrinsically microporous polymer with hydroxyl functionalities, PIM-6FDA-OH, was used as a precursor for various types of carbon molecular sieve (CMS) membranes for ethylene/ethane separation. The pristine polyimide films were heated under controlled N2 atmosphere at different stages from 500 to 800 °C. All CMS samples carbonized above 600 °C surpassed the polymeric ethylene/ethane upper bound. Pure-gas selectivity reached 17.5 for the CMS carbonized at 800 °C with an ethylene permeability of about 10 Barrer at 2 bar and 35 °C, becoming the most selective CMS for ethylene/ethane separation reported to date. As expected, gravimetric sorption experiments showed that all CMS membranes had ethylene/ethane solubility selectivities close to one. The permselectivity increased with increasing pyrolysis temperature due to densification of the micropores in the CMS membranes, leading to enhanced diffusivity selectivity. Mixed-gas tests with a binary 50:50 v/v ethylene/ethane feed showed a decrease in selectivity from 14 to 8.3 as the total feed pressure was increased from 4 to 20 bar. The selectivity drop under mixed-gas conditions was attributed to non-ideal effects: (i) Competitive sorption that reduced the permeability of ethylene and (ii) dilation of the CMS that resulted in an increase in the ethane permeability.

  17. Controllable deformation of salt water-filled carbon nanotubes using an electric field with application to molecular sieving

    Science.gov (United States)

    Ye, Hongfei; Zheng, Yonggang; Zhang, Zhongqiang; Zhang, Hongwu; Chen, Zhen

    2016-08-01

    Precisely controlling the deformation of carbon nanotubes (CNTs) has practical application in the development of nanoscale functional devices, although it is a challenging task. Here, we propose a novel method to guide the deformation of CNTs through filling them with salt water and applying an electric field. With the electric field along the axial direction, the height of CNTs is enlarged by the axial electric force due to the internal ions and polar water molecules. Under an electric field with two mutually orthogonal components, the transverse electric force could further induce the bending deformation of CNTs. Based on the classical rod and beam theories, two mechanical models are constructed to verify and quantitatively describe the relationships between the tension and bending deformations of CNTs and the electric field intensity. Moreover, by means of the electric field-driven tension behavior of CNTs, we design a stretchable molecular sieve to control the flow rate of mixed gas and collect a single high-purity gas. The present work opens up new avenues in the design and fabrication of nanoscale controlling units.

  18. Gas separation performance of carbon molecular sieve membranes based on 6FDA-mPDA/DABA (3:2) polyimide.

    Science.gov (United States)

    Qiu, Wulin; Zhang, Kuang; Li, Fuyue Stephanie; Zhang, Ke; Koros, William J

    2014-04-01

    6FDA-mPDA/DABA (3:2) polyimide was synthesized and characterized for uncross-linked, thermally crosslinked, and carbon molecular sieve (CMS) membranes. The membranes were characterized with thermogravimetric analysis, FTIR spectroscopy, wide-angle X-ray diffraction, and gas permeation tests. Variations in the d spacing, the formation of pore structures, and changes in the pore sizes of the CMS membranes were discussed in relation to pyrolysis protocols. The uncross-linked polymer membranes showed high CO2 /CH4 selectivity, whereas thermally crosslinked membranes exhibited significantly improved CO2 permeability and excellent CO2 plasticization resistance. The CMS membranes showed even higher CO2 permeability and CO2 /CH4 selectivity. An increase in the pyrolysis temperature resulted in CMS membranes with lower gas permeability but higher selectivity. The 550 °C pyrolyzed CMS membranes showed CO2 permeability as high as 14 750 Barrer with CO2 /CH4 selectivity of approximately 52. Even 800 °C pyrolyzed CMS membranes still showed high CO2 permeability of 2610 Barrer with high CO2 /CH4 selectivity of approximately 118. Both polymer membranes and the CMS membranes are very attractive in aggressive natural gas purification applications. PMID:24677799

  19. Controllable deformation of salt water-filled carbon nanotubes using an electric field with application to molecular sieving.

    Science.gov (United States)

    Ye, Hongfei; Zheng, Yonggang; Zhang, Zhongqiang; Zhang, Hongwu; Chen, Zhen

    2016-08-01

    Precisely controlling the deformation of carbon nanotubes (CNTs) has practical application in the development of nanoscale functional devices, although it is a challenging task. Here, we propose a novel method to guide the deformation of CNTs through filling them with salt water and applying an electric field. With the electric field along the axial direction, the height of CNTs is enlarged by the axial electric force due to the internal ions and polar water molecules. Under an electric field with two mutually orthogonal components, the transverse electric force could further induce the bending deformation of CNTs. Based on the classical rod and beam theories, two mechanical models are constructed to verify and quantitatively describe the relationships between the tension and bending deformations of CNTs and the electric field intensity. Moreover, by means of the electric field-driven tension behavior of CNTs, we design a stretchable molecular sieve to control the flow rate of mixed gas and collect a single high-purity gas. The present work opens up new avenues in the design and fabrication of nanoscale controlling units. PMID:27335235

  20. Tritium bearing molecular sieves from NPP Cernavoda

    International Nuclear Information System (INIS)

    Full text: Drying towers packed with molecular sieve beds are used to retain tritiated heavy water resulting in Cernavoda NPP current operation, which has leached from various parts of the reactor systems, in order to recover and reduce heavy water loses and to minimize tritium contamination. Molecular sieve during operation are put through cycles of adsorption and regeneration, in fact a desorption phase, and have a lifetime of several hundred cycles adsorption-desorption. After sending their life time the molecular sieves become tritium bearing radioactive wastes and have to be dealt with accordingly. The present paper will briefly describe the current practices for molecular sieve conditioning prior to disposal and the requirements for the conditioned radioactive wastes. Also, the paper presents the development of the conditioning technology for the tritiated molecular sieve capable of realizing a product which matches the waste acceptance requirements imposed by the National Authority for Control of Nuclear Activities, CNCAN, for the disposal at the DNDR Baita - Bihor national repository . (authors)

  1. Synthesis of 4 A˚ single-walled carbon nanotubes in catalytic Si-substituted AlPO4-5 molecular sieves

    Science.gov (United States)

    Li, Z. M.; Zhai, J. P.; Liu, H. J.; Li, I. L.; Chan, C. T.; Sheng, Ping; Tang, Z. K.

    2004-08-01

    4Å single-walled carbon nanotubes (SWCNs) were fabricated using Si-substituted AlPO4-5 (SAPO-5) molecular sieves as the template. In comparison with neutral AlPO4-5, the SAPO-5 framework plays an important role as a catalyst in pyrolyzing the hydrocarbon molecules, owing to the Bønsted acid sites. The first-principles calculation shows the Si decoration to be very favorable to the formation of carbon nanotubes in the SAPO-5 channels. The resulting SWCNs have better quality than those fabricated without Si doping, evidenced by clearer and stronger radial breathing modes in the Raman spectra.

  2. Activation and micropore structure determination of carbon-fiber composite molecular sieves. Topical report, 30 March 1994--14 April 1995

    Energy Technology Data Exchange (ETDEWEB)

    Jagtoyen, M.; Derbyshire, F.; Kimber, G.; Fei, You Qing [Kentucky Univ., Lexington, KY (United States). Center for Applied Energy Research

    1995-05-19

    Progress in developing novel, rigid, monolithic adsorbent carbon fiber composites is described. Carbon fiber composites are activated using steam or CO{sub 2}, in order to produce uniform activation through the material and to control the pore structure and adsorptive properties. There is an overall shrinkage during activation, which is directly correlated with burnoff; burnoff above 40% results in fracture. Burnoffs higher than 10% does not produce any benefit for separation of CH{sub 4}-CO{sub 2} mixtures. Five samples of CFCMS have been prepared for testing as molecular sieves; all have relatively narrow pore size distributions with average pore diameters around 6A.

  3. Ethylene/ethane permeation, diffusion and gas sorption properties of carbon molecular sieve membranes derived from the prototype ladder polymer of intrinsic microporosity (PIM-1)

    KAUST Repository

    Salinas, Octavio

    2016-01-05

    Fine-tuning the microporosity of PIM-1 by heat treatment was applied to develop a suitable carbon molecular sieve membrane for ethylene/ethane separation. Pristine PIM-1 films were heated from 400 to 800 °C under inert N2 atmosphere (< 2 ppm O2). At 400 °C, PIM-1 self-cross-linked and developed polar carbonyl and hydroxyl groups due to partial dioxane splitting in the polymer backbone. Significant degradation occurred at 600 °C due to carbonization of PIM-1 and resulted in 30% increase in cumulative surface area compared to its cross-linked predecessor. In addition, PIM-1-based CMS developed smaller ultramicropores with increasing pyrolysis temperature, which enhanced their molecular sieving capability by restricted diffusion of ethylene and ethane through the matrix due to microstructural carbon densification. Consequently, the pure-gas ethylene permeability (measured at 35 °C and 2 bar) decreased from 1600 Barrer for the pristine PIM-1 to 1.3 Barrer for the amorphous carbon generated at 800 °C, whereas the ethylene/ethane pure-gas selectivity increased significantly from 1.8 to 13.

  4. Preparation and characterization of carbon molecular sieve (CMS) / SPEEK bilayer membranes and SPEEK / polyimide (PI) blend membranes for direct alcohols fuel cells / (DAFC) performance

    OpenAIRE

    Maab, Husnul

    2009-01-01

    Summary This research work is based on the preparation of membranes from SPEEK with reduced fuel cross-over following two different approach: 1) the preparation of bilayer membranes from in-home sulfonated PEEK (Vitrex) and a thin layer of in-home prepared carbon molecular sieve (CMS) from polyimide (Matrimid 5218); 2) blending of SPEEK with polyimide polymers. In both ways, it was possible to decrease the fuel cross-over in both direct methanol fuel cell (DMFC) and direct ethanol fuel ce...

  5. Microporous and meso porous molecular sieves

    International Nuclear Information System (INIS)

    In this work, general aspects on the microporous and mesoporous molecular sieves using inorganic sources of aluminium, silicon, phosphorous, water and structural organic templates are reviewed. The nomenclature, synthesis, structure, acidity and chemical functionality of microporous zeolites and silico alumino phosphate, besides mesoporous MCM-41 material, will be emphasized. (author)

  6. A study of molecular sieves by isotopic tracing

    International Nuclear Information System (INIS)

    The efficiency of four various molecular sieves (sand, activated carbon, klinosorb, solinosorb) for desalination of sea water was investigated. A model system using 24NaCl, 42KCl or 59FeCl3 loading solutions was constructed. The γ radiation of the collected fractions passing through the filters was measured by NaI(Tl) scintillation detectors. Salt concentration of the effluent in the function of its volume was plotted. By comprehensive measurements solinosorb filters proved to be the best sorbents for the above salts. Changes in the properties of the sieves can be efficiently detected by tracer technique. (V.N.)

  7. Vitrification of spent mordenite molecular sieves

    International Nuclear Information System (INIS)

    Vitrification of cesium loaded inorganic ion exchangers (mordenite type molecular sieves/zeolite AR-1) was studied empolying borosilicate glass systems. Direct vitrification of aluminosilicates is rather difficult mainly on account of volatility of cesium at processing temperatures of 1100 degC-1300 degC. In the borosilicate glass system, oxides of lead, sodium and zinc along with boric oxide were employed as major glass formers. Homogeneous glass matrix was obtained incorporating simulated composition of mordenite along with oxides of sodium, lead and boron at the processing temperature of 950 degC. The waste oxide loading up to 50% on dry weight basis was incorporated in this glass formulation. Partial replacement of PbO by TeO2, Bi2O3 and CaF2 resulted in lowering of the processing temperature and also increasing homogeneity of matrix. Based on these results, a glass matrix was prepared with actual cesium AR-1 molecular sieves with processing temperature limited to 925 degC. Powdered samples of glass matrix were subjected to leaching as per ASTM-1285 Product Consistency Test in high purity water at 90 degC for 28 days. The normalised cesium leach rate of this glass was found to be 3.92 x 10-6 g/cm2/day, which is comparable to sodium borosilicate glass matrices currently in use for immobilisation of high level waste. The molecular sieves are also amenable to immobilization in cement matrix. As expected, there is substantial volume reduction by factor 3 in vitrification compared to their immobilization in cementious matrices. Also the quantity of cesium leached from vitrified product was nearly 10,000 times lower compared to cement based matrix. Vitrification of mordenite molecular sieves would lead to high capacity utilisation of zeolite AR-1 for the treatment of low and intennediate levelliquid effluents. (author)

  8. Preparation of a carbon molecular sieve and application to separation of N2, O2 and CO2 in a fixed bed

    Directory of Open Access Journals (Sweden)

    Soares J.L.

    2003-01-01

    Full Text Available The emission of CO2 from power plants that burn fossil fuels is the major cause of the accumulation of CO2 in the atmosphere. The separation of CO2 from CO2/air mixtures can play a key role in alleviating this problem. This separation can be carried out by using suitable adsorbents, such as carbon molecular sieves. In this work, a CMS was prepared by deposition of polyfurfuryl alcohol polymer on activated carbon. After deposition of the polymer, the material was carbonized at 800masculineC for 2 hours. This material was used to separate O2/N2 mixtures and CO2 in a fixed bed at room temperature. Experimental breakthrough curves obtained were fitted to theoretical models in order to establish the main mechanisms of mass transfer. The breakthrough curves showed that it is possible to separate O2, N2 and CO2. The shape of the breakthrough curves was not influenced by the total flow, indicating that the gas contact for the gas mixture was good. The experimental data were fitted to theoretical models and it was established that the main mechanism of mass transfer was intraparticle diffusion.

  9. Octahedral molecular sieve sorbents and catalysts

    Science.gov (United States)

    Li, Liyu [Richland, WA; King, David L [Richland, WA

    2010-04-20

    Octahedral molecular sieve sorbents and catalysts are disclosed, including silver hollandite and cryptomelane. These materials can be used, for example, to catalyze the oxidation of CO.sub.x (e.g., CO), NO.sub.x (e.g., NO), hydrocarbons (e.g., C.sub.3H.sub.6) and/or sulfur-containing compounds. The disclosed materials also may be used to catalyze other reactions, such as the reduction of NO.sub.2. In some cases, the disclosed materials are capable of sorbing certain products from the reactions they catalyze. Silver hollandite, in particular, can be used to remove a substantial portion of certain sulfur-containing compounds from a gas or liquid by catalysis and/or sorption. The gas or liquid can be, for example, natural gas or a liquid hydrocarbon.

  10. Direct Synthesis of Dimethyl Carbonate from CO2 and CH3OH Using 0.4 nm Molecular Sieve Supported Cu-Ni Bimetal Catalyst

    Institute of Scientific and Technical Information of China (English)

    陈惠玲; 王栓紧; 肖敏; 韩冬梅; 卢一新; 孟跃中

    2012-01-01

    The 0.4 nm molecular sieve supported Cu-Ni bimetal catalysts for direct synthesis of dimethyl carbonate (DMC) from CO 2 and CH 3 OH were prepared and investigated. The synthesized catalysts were fully characterized by BET, XRD (X-ray diffraction), TPR (temperature programmed reduction), IR (infra-red adsorption), NH 3-TPD (temperature programmed desorption) and CO 2-TPD (temperature programmed desorption) techniques. The results showed that the surface area of catalysts decreased with increasing metal content, and the metals as well as Cu-Ni alloy co-existed on the reduced catalyst surface. There existed interaction between metal and carrier, and moreover, metal particles affected obviously the acidity and basicity of carrier. The large amount of basic sites facilitated the activation of methanol to methoxyl species and their subsequent reaction with activated carbon dioxide. The catalysts were evaluated in a continuous tubular fixed-bed micro-gaseous reactor and the catalyst with bimetal loading of 20% (by mass) had best catalytic activities. Under the conditions of 393 K, 1.1 MPa, 5 h and gas space velocity of 510 h 1 , the selectivity and yield of DMC were higher than 86.0 % and 5.0 %, respectively.

  11. 21 CFR 173.40 - Molecular sieve resins.

    Science.gov (United States)

    2010-04-01

    ... Polymer Substances and Polymer Adjuvants for Food Treatment § 173.40 Molecular sieve resins. Molecular... purification of partially delactosed whey. The gel bed shall be maintained in a sanitary manner in...

  12. A controllable molecular sieve for Na+ and K+ ions.

    Science.gov (United States)

    Gong, Xiaojing; Li, Jichen; Xu, Ke; Wang, Jianfeng; Yang, Hui

    2010-02-17

    The selective rate of specific ion transport across nanoporous material is critical to biological and nanofluidic systems. Molecular sieves for ions can be achieved by steric and electrical effects. However, the radii of Na(+) and K(+) are quite similar; they both carry a positive charge, making them difficult to separate. Biological ionic channels contain precisely arranged arrays of amino acids that can efficiently recognize and guide the passage of K(+) or Na(+) across the cell membrane. However, the design of inorganic channels with novel recognition mechanisms that control the ionic selectivity remains a challenge. We present here a design for a controllable ion-selective nanopore (molecular sieve) based on a single-walled carbon nanotube with specially arranged carbonyl oxygen atoms modified inside the nanopore, which was inspired by the structure of potassium channels in membrane spanning proteins (e.g., KcsA). Our molecular dynamics simulations show that the remarkable selectivity is attributed to the hydration structure of Na(+) or K(+) confined in the nanochannels, which can be precisely tuned by different patterns of the carbonyl oxygen atoms. The results also suggest that a confined environment plays a dominant role in the selectivity process. These studies provide a better understanding of the mechanism of ionic selectivity in the KcsA channel and possible technical applications in nanotechnology and biotechnology, including serving as a laboratory-in-nanotube for special chemical interactions and as a high-efficiency nanodevice for purification or desalination of sea and brackish water. PMID:20102186

  13. Olefins-selective asymmetric carbon molecular sieve hollow fiber membranes for hybrid membrane-distillation processes for olefin/paraffin separations

    KAUST Repository

    Xu, Liren

    2012-12-01

    In this paper, the development of asymmetric carbon molecular sieve (CMS) hollow fiber membranes and advanced processes for olefin/paraffin separations based on the CMS membranes are reported. Membrane-based olefin/paraffin separations have been pursued extensively over the past decades. CMS membranes are promising to exceed the performance upper bound of polymer materials and have demonstrated excellent stability for gas separations. Previously, a substructure collapse phenomenon was found in Matrimid ® precursor derived CMS fiber. To overcome the permeance loss due to the increased separation layer thickness, 6FDA-DAM and 6FDA/BPDA-DAM precursors were selected as potential new precursors for carbon membrane formation. Defect-free asymmetric 6FDA-DAM and 6FDA/BPDA-DAM hollow fibers were successfully fabricated from a dry-jet/wet-quench spinning process. Polymer rigidity, glass-rubber transition and asymmetric morphology were correlated. CMS hollow fiber membranes produced from 6FDA-polymer precursors showed significant improvement in permeance for ethylene/ethane and propylene/propane separations. Further studies revealed that the CMS membranes are olefins-selective, which means the membranes are able to effectively separate olefins (ethylene and propylene) from paraffins (ethane and propane). This unique feature of CMS materials enables advanced hybrid membrane-distillation process designs. By using the olefins-selective membranes, these new processes may provide advantages over previously proposed retrofitting concepts. Further applications of the membranes are explored for hydrocarbons processes. Significant energy savings and even reduced footprint may be achieved in olefins production units. © 2012 Elsevier B.V.

  14. Adsorption of hydrogen and deuterium on modified molecular sieves

    International Nuclear Information System (INIS)

    The adsorption characteristics of hydrogen isotopes on 5A, ZSM-5 and their modified molecular sieves were studied at liquid nitrogen temperature with volumetric method. The effects of modification methods such as transition metal salt loading and ball milling on the adsorption behavior were discussed. It is observed that the adsorption amounts on the modified molecular sieves are reduced. but some modifications contribute to the separation between H2 and D2. (authors)

  15. Carbon fiber composite molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Burchell, T.D.; Rogers, M.R. [Oak Ridge National Lab., TN (United States)

    1997-12-01

    Monolithic adsorbents based on isotropic pitch fibers have been developed jointly by ORNL and the University of Kentucky, Center for Applied Energy Research. The monoliths are attractive for gas separation and storage applications because of their unique combination of physical properties and microporous structure. Currently at ORNL the monoliths are produced in billets that are 10 cm in diameter and 25 cm in length. The monolithic adsorbent material is being considered for guard bed applications on a natural gas (NG) powered device. In order for the material to be successful in this application, one must attain a uniform activation to modest micropore volumes throughout the large monoliths currently being produced. Here the authors report the results of a study directed toward attaining uniform activation in these billets.

  16. 负载Co介孔分子筛催化热解乙醇制备纳米碳管%Preparation of carbon nanotubes by ethanol pyrolysis on loaded Co mesoporous molecular sieve

    Institute of Scientific and Technical Information of China (English)

    张丽; 赵谦; 纪美茹; 贾佳

    2013-01-01

    以硅酸钠为原料,CTAB为模板剂,水热法合成MCM-41介孔分子筛,采用浸渍法制备负载钴的介孔分子筛(Co/MCM-41),并将其作为催化剂,CVD法热解无水乙醇制备CNTs.利用XRD、TEM、比表面积和孔径分布测定和Raman光谱等方法对所合成的介孔分子筛和纳米碳管进行了表征.结果表明:所制备的Co/MCM-41样品具有典型的MCM-41的介孔结构;当热解反应温度为750℃下所制备出的纳米碳管的品质最好.%MCM-41mesoporous molecular sieve was synthesized by hydrothermal method using cetyltri-methyl ammonium bromide as template and sodium silicate as raw material, respectively. And Co-loaded mesoporous molecular sieve (Co/MCM-41) was prepared by the wet impregnation method with cobalt chloride solution. The chemical vapor deposition method was employed to catalytically synthesize carbon nanotubes (CNTs) using Co/MCM-41 as catalytic template and alcohol as carbon source. The physicochemical properties of the obtained samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), N2 physical adsorption and Raman spectroscopy, respectively. The results show that the Co/MCM-41 sample possesses a typical mesoporous framework of MCM-41. The Co/MCM-41 mesoporous molecular sieve with high specific surface area was successfully synthesized under hydrothermal condition. These mesoporous materials have good mesoporous ordering. When the reaction temperature is 750 ℃ , the resulting CNTs are of high quality.

  17. Mesoporous molecular sieves as advanced supports for olefin metathesis catalysts

    Czech Academy of Sciences Publication Activity Database

    Balcar, Hynek; Čejka, Jiří

    2013-01-01

    Roč. 257, 21-22 (2013), s. 3107-3124. ISSN 0010-8545 R&D Projects: GA AV ČR IAA400400805; GA ČR GBP106/12/G015 Institutional support: RVO:61388955 Keywords : Olefin metathesis * mesoporous molecular sieves * Heterogeneous catalysts Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 12.098, year: 2013

  18. Preparation and structure characterization of nanospherical MCM- 41 molecular sieves

    Directory of Open Access Journals (Sweden)

    CHEN Ting

    2013-04-01

    Full Text Available Nanospherical MCM-41 molecular sieves have been synthesized by using hexadecyl trimethyl ammonium bromide (CTAB as templates and tetraethyl orthosilicate (TEOS as silicon sources. XRD,SEM,FT-IR,TEM,and N2 adsorption-desorption isotherms were used to investigate the effects of the reaction temperature and aging time on the morphology and structure of the samples. The results show that the nanospherical MCM-41 particles can be obtained at reaction temperatures between 20 to 80℃. With the reaction temperature increasing,the diameter of the nanospheres increases. When the reaction temperature reaches 110℃,MCM-41 molecular sieves exhibit irregular particle morphology. With the aging time of 0-15 h,the dispersion of nanospherical MCM-41 molecular sieves is very good. However,as the aging time increases,the particle size is also increased,while agglomeration is also more serious. Besides,the optimal synthesis conditions of the nanospherical MCM-41 molecular sieves were obtained by analyzing their formation mechanism.

  19. A SAPO-11 Silicoaluminophosphate Molecular Sieve with Stable Crystal Structure

    Institute of Scientific and Technical Information of China (English)

    Yue Ming LIU; Feng Mei ZHANG; Hai Hong WU; Hai Jiao ZHANG; Jian Guo YANG; Xing Tian SHU; Ming Yuan HE

    2004-01-01

    A SAPO-11 silicoaluminophosphate molecular sieve with stable crystal structure was synthesized for the first time. After removing template by calcination, its crystal space group still retains Icm2 which the as-synthesized has. The catalyst deriving from the present SAPO-11materials shows higher isomerization selectivity and higher paraffin hydroisomerization yield than those reported elsewhere.

  20. Mesoporous molecular sieves as supports for metathesis catalysts

    Czech Academy of Sciences Publication Activity Database

    Balcar, Hynek; Čejka, Jiří

    Dordrecht : Springer, 2007, s. 151-166. ISBN 978-1-4020-6090-8 R&D Projects: GA AV ČR IAA4040411; GA ČR GA203/05/2194 Institutional research plan: CEZ:AV0Z40400503 Keywords : mesoporous molecular sieves * heterogeneous catalysts * olefin metathesis * metathesis polymerization Subject RIV: CF - Physical ; Theoretical Chemistry

  1. Adsorption properties of the SAPO-5 molecular sieve

    KAUST Repository

    Hu, Enping

    2010-09-09

    The adsorption properties of an aluminophosphate molecular sieve, SAPO-5, were measured for a number of gases and vapors, including N2, water, isopropanol, and xylenes. The data showed that SAPO-5 is quite hydrophobic and has a strong selectivity of o-xylene over its isomers m- and p-xylene. © 2010 American Chemical Society.

  2. Polymeric molecular sieve membranes via in situ cross-linking of non-porous polymer membrane templates

    Science.gov (United States)

    Qiao, Zhen-An; Chai, Song-Hai; Nelson, Kimberly; Bi, Zhonghe; Chen, Jihua; Mahurin, Shannon M.; Zhu, Xiang; Dai, Sheng

    2014-04-01

    High-performance polymeric membranes for gas separation are attractive for molecular-level separations in industrial-scale chemical, energyand environmental processes. Molecular sieving materials are widely regarded as the next-generation membranes to simultaneously achieve high permeability and selectivity. However, most polymeric molecular sieve membranes are based on a few solution-processable polymers such as polymers of intrinsic microporosity. Here we report an in situ cross-linking strategy for the preparation of polymeric molecular sieve membranes with hierarchical and tailorable porosity. These membranes demonstrate exceptional performance as molecular sieves with high gas permeabilities and selectivities for smaller gas molecules, such as carbon dioxide and oxygen, over larger molecules such as nitrogen. Hence, these membranes have potential for large-scale gas separations of commercial and environmental relevance. Moreover, this strategy could provide a possible alternative to ‘classical’ methods for the preparation of porous membranes and, in some cases, the only viable synthetic route towards certain membranes.

  3. Vanadium-modified molecular sieves: preparation, characterization and catalysis

    Directory of Open Access Journals (Sweden)

    Ângela A. Teixeira-Neto

    2009-01-01

    Full Text Available Vanadium-containing molecular sieves are redox catalysts and are good candidates as substitutes for oxide-supported V2O5 in a number of reactions. These materials have the advantage of presenting better dispersion of vanadium species, as well as shape-selective properties and controllable acidities. They may be prepared by one-pot synthesis or by post-synthesis methods and a number of techniques such as diffuse reflectance UV-visible spectroscopy, 51V nuclear magnetic resonance and electron paramagnetic resonance, to name but a few, have been used to characterize these materials. In this review, methods of preparation of vanadium-modified molecular sieves, their characterization and applications in catalysis are discussed.

  4. Modified molecular sieves: stationary phase for the gas chromatographic separation of hydrogen isotopes

    International Nuclear Information System (INIS)

    Gas chromatographic separation of hydrogen isotopes on different molecular sieves at liquid nitrogen temperature has been investigated. Normal molecular sieves 5A, 13X and AW500 are not satisfactory for the purpose both in the partially dehydrated as well as totally dehydrated state. Molecular sieve 4A in partially dehydrated state separated H2 and D2 while H2 and HD are not well resolved. Iron exchanged or coated molecular sieves 4A, 5A, 13X and AW500 in the partially dehydrated state separated the isotopic mixtures H2, HD, D2 and H2, HT, T2. The resolution varied depending on the amount of iron content and the residual moisture in the molecular sieves. Good separations were obtained on 15% Fe coated molecular sieve 5A and 5% Fe coated molecular sieve 4A. (author). 18 refs., 6 figs., 3 tabs

  5. Sorption and activation of hydrocarbons by molecular sieves

    OpenAIRE

    Lercher, Johannes A.; Seshan, Kulathuiyer

    1997-01-01

    Substantial progress has been made recently in the understanding of sorption and activation of alkanes. This progress reflects the emergence of new theoretical and experimental results, leading to a more quantitative picture of the elementary steps involved in the ordering of alkanes in molecular sieves and their chemical interaction with the acid site. Conversion of n-alkanes over various zeolites is now well understood to depend mainly upon the concentration of reactants sorbed. The sorptio...

  6. Preparation and structure characterization of nanospherical MCM- 41 molecular sieves

    OpenAIRE

    Chen, Ting; WEI Yiting; Guo, Yajun; CHU Lianfeng; Guo, Yaping

    2013-01-01

    Nanospherical MCM-41 molecular sieves have been synthesized by using hexadecyl trimethyl ammonium bromide (CTAB) as templates and tetraethyl orthosilicate (TEOS) as silicon sources. XRD,SEM,FT-IR,TEM,and N2 adsorption-desorption isotherms were used to investigate the effects of the reaction temperature and aging time on the morphology and structure of the samples. The results show that the nanospherical MCM-41 particles can be obtained at reaction temperatures between 20 to 80℃. With the reac...

  7. NMR of small solutes in liquid crystals and molecular sieves

    Science.gov (United States)

    Ylihautala, Mika Petri

    The present thesis deals with the nuclear magnetic resonance (NMR) spectroscopy of small solutes applied to the studies of liquid crystals and molecular sieves. In this method, changes induced by the investigated environment to the static spectral parameters (i.e. nuclear shielding, indirect and direct spin-spin coupling and quadrupole coupling) of the solute are measured. The nuclear shielding of dissolved noble gases is utilized for the studies of thermotropic liquid crystals. The relation between the symmetry properties of mesophases and the nuclear shielding is described. The different interaction mechanisms perturbing the observed noble gas nuclear shielding are discussed, particularly, the role of long-range attractive van der Waals interactions is brought out. The suitability of the noble gas NMR spectroscopy to the studies of Iyotropic liquid crystals is investigated in terms of nuclear shielding and quadrupole coupling interactions. In molecular sieve systems, the effect of inter- and intracrystalline motions of solutes on their NMR spectra is discussed. A novel method for the measurement of the intracrystalline motions is developed. The distinctions in the 13C shielding of methane adsorbed in AlPO4-11 and SAPO-11, two structurally similar molecular sieves differing in composition, are indicated.

  8. Unexpected Molecular Sieving Properties of Zeolitic Imidazolate Framework-8

    KAUST Repository

    Zhang, Chen

    2012-08-16

    We studied molecular sieving properties of zeolitic imidazolate framework-8 (ZIF-8) by estimating the thermodynamically corrected diffusivities of probe molecules at 35 °C. From helium (2.6 Å) to iso-C 4H 10 (5.0 Å), the corrected diffusivity drops 14 orders of magnitude. Our results further suggest that the effective aperture size of ZIF-8 for molecular sieving is in the range of 4.0 to 4.2 Å, which is significantly larger than the XRD-derived value (3.4 Å) and between the well-known aperture size of zeolite 4A (3.8 Å) and 5A (4.3 Å). Interestingly, because of aperture flexibility, the studied C 4 hydrocarbon molecules that are larger than this effective aperture size still adsorb in the micropores of ZIF-8 with kinetic selectivities for iso-C 4H 8/iso-C 4H 10 of 180 and n-C 4H 10/iso-C 4H 10 of 2.5 × 10 6. These unexpected molecular sieving properties open up new opportunities for ZIF materials for separations that cannot be economically achieved by traditional microporous adsorbents such as synthetic zeolites. © 2012 American Chemical Society.

  9. D2 and DT gas purification by cryosorption on 5 Angstrom molecular sieve

    International Nuclear Information System (INIS)

    Purification of deuterium and deuterium-tritium gas has been performed by cryosorption of impurities on 5 A molecular sieve as adsorbent. This process is efficient for most of the impurities (nitrogen, methane, oxygen, carbon oxides, argon, water) except helium. In closed loop operations, their residual levels can be better than 10 vpm during at least 5 hours if the trap temperature is sufficiently low (2 and DT gas is significant. Nevertheless, their recovery can be easily achieved by heating up the adsorbent

  10. Kinetics of Cyclohexanone Ammoximation over Titanium Silicate Molecular Sieves

    Institute of Scientific and Technical Information of China (English)

    李永祥; 吴巍; 闵恩泽

    2005-01-01

    An intrinsic kinetics of cyclohexanone ammoximation in the liquid phase over titanium silicate molecular sieves is investigated in an isothermal slurry reactor at different initial reactant concentrations, catalyst loading,and reaction temperature. The rate equations are developed by analyzing data of kinetic measurements. More than 10 side reactions were found. H202 decomposition reaction Inust be considered and other side reactions can be neglected in the kinetic modeling. The predicted values of reaction rates based on the kinetic models are almost consistent with experimental ones. The models have guidance to the selection of reactor types and they are useful to the design and operation of reactor used.

  11. The preparation method of new tungsten-aluminosilicate molecular sieves

    International Nuclear Information System (INIS)

    The new preparation method of tungsten-aluminosilicate molecular sieves has been worked out. The method consists in chemical reaction of tungsten aluminum silicon compounds and inorganic compounds of type MeX. The agent governing the structure R should be added to reaction mixture as well. The advantageous compositions of reaction mixtures have been defined. As the inorganic compounds MeX being the component of the reaction mixture soluble salts or hydroxides of alkali metals have been used. As the structure governing agent aliphatic or acyclic amines were applied

  12. Itegrated Test and Evaluation of a 4-Bed Molecular Sieve (4BMS) Carbon Dioxide Removtal System (CDRA), Mechanical Compressor Engineering Development Unit (EDU), and Sabitier Engineering Development Unit (EDU)

    Science.gov (United States)

    Knox, James C.; Campbell, Melissa; Murdoch, Karen; Miller, Lee A.; Jeng, Frank

    2005-01-01

    Currently on the International Space Station s (ISS) U.S. Segment, carbon dioxide (CO2) scrubbed from the cabin by a 4-Bed Molecular Sieve (4BMS) Carbon Dioxide Removal Assembly (CDRA) is vented overboard as a waste product. Likewise, the product hydrogen (H2) that will be generated by the Oxygen Generation Assembly (OGA) planned for installation will also be vented. A flight experiment has been proposed that will take the waste CO2 removed from the cabin, and via the catalytic Sabatier process, reduce it with waste H2 to generate water and methane. The water produced may provide cost and logistics savings for ISS by reducing the amount of water periodically re-supplied to orbit. To make this concept viable, a mechanical piston compressor and accumulator were developed for collecting and storing the CO2 from the CDRA. The compressor, accumulator and Sabatier system would be packaged together as one unit and referred to as the Carbon Dioxide Reduction Assembly (CRA). Testing was required to evaluate the performance of a 4BMS CDRA, compressor, accumulator, and Sabatier performance along with their operating rules when integrated together. This had been numerically modeled and simulated; however, testing was necessary to verify the results from the engineering analyses. Testing also allowed a better understanding of the practical inefficiencies and control issues involved in a fully integrated system versus the theoretical ideals in the model. This paper presents and discusses the results of an integrated engineering development unit test.

  13. Evaluation of Strontium Selectivity by Sandia Octahedral Molecular Sieves (SOMS).

    Energy Technology Data Exchange (ETDEWEB)

    Rigali, Mark J.; Stewart, Thomas Austin

    2016-01-01

    Sandia National Laboratories has collaborated with Pleasanton Ridge Research Company (PRRC) to determine whether Sandia Octahedral Molecular Sieves (SOMS) and modified SOMs materials can be synthesized in large batches and produced in granular form. Sandia National Laboratories tested these SOMS and its variants based in aqueous chemical environments for an application-based evaluation of material performance as a sorbent. Testing focused primarily on determining the distribution coefficients (K d ) and chemical selectivity SOMs for alkali earth (Sr) ions in aqueous and dilute seawater solutions. In general the well-crystallized SOMS materials tested exhibited very high K d values (>10 6 ) in distilled water but K d values dropped substantially (%7E10 2 -10 3 ) in the dilute seawater (3%). However, one set of SOMS samples (1.4.2 and 1.4.6) provided by PRRC yielded relatively high K d (approaching 10 4 ) in dilute seawater. Further examination of these samples by scanning electron microscopy (SEM) revealed the presence of at least two phases at least one of which may be accounting for the improved K d values in dilute seawater. Evaluation of Strontium Selectivity by Sandia Octahedral Molecular Sieves (SOMS) January 20, 2016

  14. An Efficient Polymer Molecular Sieve for Membrane Gas Separations

    Science.gov (United States)

    Carta, Mariolino; Malpass-Evans, Richard; Croad, Matthew; Rogan, Yulia; Jansen, Johannes C.; Bernardo, Paola; Bazzarelli, Fabio; McKeown, Neil B.

    2013-01-01

    Microporous polymers of extreme rigidity are required for gas-separation membranes that combine high permeability with selectivity. We report a shape-persistent ladder polymer consisting of benzene rings fused together by inflexible bridged bicyclic units. The polymer’s contorted shape ensures both microporosity—with an internal surface area greater than 1000 square meters per gram—and solubility so that it is readily cast from solution into robust films. These films demonstrate exceptional performance as molecular sieves with high gas permeabilities and good selectivities for smaller gas molecules, such as hydrogen and oxygen, over larger molecules, such as nitrogen and methane. Hence, this polymer has excellent potential for making membranes suitable for large-scale gas separations of commercial and environmental relevance.

  15. Transformation of metal-organic frameworks for molecular sieving membranes

    Science.gov (United States)

    Li, Wanbin; Zhang, Yufan; Zhang, Congyang; Meng, Qin; Xu, Zehai; Su, Pengcheng; Li, Qingbiao; Shen, Chong; Fan, Zheng; Qin, Lei; Zhang, Guoliang

    2016-04-01

    The development of simple, versatile strategies for the synthesis of metal-organic framework (MOF)-derived membranes are of increasing scientific interest, but challenges exist in understanding suitable fabrication mechanisms. Here we report a route for the complete transformation of a series of MOF membranes and particles, based on multivalent cation substitution. Through our approach, the effective pore size can be reduced through the immobilization of metal salt residues in the cavities, and appropriate MOF crystal facets can be exposed, to achieve competitive molecular sieving capabilities. The method can also be used more generally for the synthesis of a variety of MOF membranes and particles. Importantly, we design and synthesize promising MOF membranes candidates that are hard to achieve through conventional methods. For example, our CuBTC/MIL-100 membrane exhibits 89, 171, 241 and 336 times higher H2 permeance than that of CO2, O2, N2 and CH4, respectively.

  16. Transformation of metal-organic frameworks for molecular sieving membranes

    Science.gov (United States)

    Li, Wanbin; Zhang, Yufan; Zhang, Congyang; Meng, Qin; Xu, Zehai; Su, Pengcheng; Li, Qingbiao; Shen, Chong; Fan, Zheng; Qin, Lei; Zhang, Guoliang

    2016-01-01

    The development of simple, versatile strategies for the synthesis of metal-organic framework (MOF)-derived membranes are of increasing scientific interest, but challenges exist in understanding suitable fabrication mechanisms. Here we report a route for the complete transformation of a series of MOF membranes and particles, based on multivalent cation substitution. Through our approach, the effective pore size can be reduced through the immobilization of metal salt residues in the cavities, and appropriate MOF crystal facets can be exposed, to achieve competitive molecular sieving capabilities. The method can also be used more generally for the synthesis of a variety of MOF membranes and particles. Importantly, we design and synthesize promising MOF membranes candidates that are hard to achieve through conventional methods. For example, our CuBTC/MIL-100 membrane exhibits 89, 171, 241 and 336 times higher H2 permeance than that of CO2, O2, N2 and CH4, respectively. PMID:27090597

  17. Tritium bearing molecular sieves from NPP Cernavoda - Available options for conditioning prior to disposal

    International Nuclear Information System (INIS)

    In order to recover and reduce heavy water loses and to minimize tritium contamination, drying towers packed with molecular sieve beds are used to retain tritiated heavy water resulting from Cernavoda NPP current operation and leached from various parts of the reactor systems, Molecular sieve during operation are put through cycles of adsorption and regeneration, in fact a desorption phase, and have a lifetime of several hundred adsorption-desorption cycles. After ending their life time the molecular sieves become tritium bearing radioactive wastes and have to be dealt with accordingly. The present paper will briefly describe the current practices for molecular sieve conditioning prior to disposal and the requirements for the conditioned radioactive wastes. Also, the paper presents the development of the conditioning technology for the tritiated molecular sieve capable of realizing a product which matches the waste acceptance requirements imposed by the National Authority for Control of Nuclear Activities, CNCAN, for the disposal at the DNDR Baita - Bihor national repository . (authors)

  18. High pressure pure- and mixed-gas separation of CO2/CH4 by thermally-rearranged and carbon molecular sieve membranes derived from a polyimide of intrinsic microporosity

    KAUST Repository

    Swaidan, Raja

    2013-11-01

    Natural gas sweetening, one of the most promising venues for the growth of the membrane gas separation industry, is dominated by polymeric materials with relatively low permeabilities and moderate selectivities. One strategy towards improving the gas transport properties of a polymer is enhancement of microporosity either by design of polymers of intrinsic microporosity (PIMs) or by thermal treatment of polymeric precursors. For the first time, the mixed-gas CO2/CH4 transport properties are investigated for a complete series of thermally-rearranged (TR) (440°C) and carbon molecular sieve (CMS) membranes (600, 630 and 800°C) derived from a polyimide of intrinsic microporosity (PIM-6FDA-OH). The pressure dependence of permeability and selectivity is reported up to 30bar for 1:1, CO2:CH4 mixed-gas feeds at 35°C. The TR membrane exhibited ~15% higher CO2/CH4 selectivity relative to pure-gas feeds due to reductions in mixed-gas CH4 permeability reaching 27% at 30bar. This is attributed to increased hindrance of CH4 transport by co-permeation of CO2. Interestingly, unusual increases in mixed-gas CH4 permeabilities relative to pure-gas values were observed for the CMS membranes, resulting in up to 50% losses in mixed-gas selectivity over the applied pressure range. © 2013 Elsevier B.V.

  19. 13C NMR spectroscopy of methane adsorbed in SAPO-11 molecular sieve

    Science.gov (United States)

    Koskela, Tuomas; Ylihautala, Mika; Vaara, Juha; Jokisaari, Jukka

    1996-10-01

    Static 13C and 13C-{ 1H} NMR spectra of carbon-13 enriched methane ( 13CH 4) adsorbed into SAPO-11 molecular sieve were recorded at variable temperatures. Moreover, the corresponding MAS NMR spectra were measured. These experiments reveal a temperature-dependent, anisotropic and asymmetric 13C nuclear shielding tensor. Ab initio model calculations of methane in the field of a positive point charge suggest that the deformation of the shielding tensor may be related to the interaction between the methane molecule and the charge-compensating protons. A comparison with existing Xe data is made.

  20. Mesoporous molecular sieve MCM-41 synthesis from fluoride media

    Directory of Open Access Journals (Sweden)

    F. S. Bastos

    2011-12-01

    Full Text Available A study of the synthesis of MCM-41 mesoporous molecular sieves in fluoride media, having no alkaline metal ions, was performed by changing the gel composition and crystallization temperature and time. X-ray diffraction and nitrogen adsorption analyses showed that highly ordered MCM-41 samples were obtained from gels with a NH4OH/SiO2 molar ratio in the 3.25-4.3 range (room temperature synthesis or in the 4.3-20 range (24 hours at 373 K. During calcination, unit cell shrinkage, caused by high temperature polycondensation of the SiOH groups, was observed for all samples. The samples synthesized at high temperature (373 K or using low pH gels (7.5 underwent lower unit cell shrinkage than those obtained at room temperature or high pH (9.0, indicating that the former samples had lower SiOH groups content than the latter. These highly-ordered samples showed large surface area (ca. 1100 m²/g and pore volume (ca. 0.80 cm³/g, also presenting a narrow pore size distribution. Due to higher silicate polycondensation and a thicker pore wall, the samples synthesized at 373 K were more hydrothermally stable than those obtained at room temperature.

  1. Molecular sieve sampling of CO2 from decomposition of soil organic matter for AMS radiocarbon measurements

    International Nuclear Information System (INIS)

    A molecular sieve based procedure has been established for sampling CO2 of decomposing soil organic matter for AMS radiocarbon measurements. The sampling and desorption lines are capable to produce well measurable (>1 mg) AMS targets.

  2. Fringe field NMR diffusometry of anomalous self-diffusion in molecular sieves

    Science.gov (United States)

    Ylihautala, Mika; Jokisaari, Jukka; Fischer, Elmar; Kimmich, Rainer

    1998-06-01

    Superconducting magnet fringe field NMR diffusometry is applied to an adsorbate-molecular sieve system in order to obtain intracrystalline self-diffusion of adsorbed molecules. Effects of self-diffusion, exchange, relaxation, and dipolar correlation are discussed. The proper equations for one- and two-dimensional anomalous self-diffusion with and without macroscopic order are derived. The method is applied to investigate methane self-diffusion in the molecular sieve silicoaluminophosphate, type 11 (SAPO-11). It is concluded that the nature of the methane displacements in the sieve channels is single-file self-diffusion.

  3. Catalytic Transformation of Bio-oil to Olefins with Molecular Sieve Catalysts

    Science.gov (United States)

    Huang, Wei-wei; Gong, Fei-yan; Zhai, Qi; Li, Quan-xin

    2012-08-01

    Catalytic conversion of bio-oil into light olefins was performed by a series of molecular sieve catalysts, including HZSM-5, MCM-41, SAPO-34 and Y-zeolite. Based on the light olefins yield and its carbon selectivity, the production of light olefins decreased in the following order: HZSM-5>SAPO-34>MCM-41> Y-zeolite. The highest olefins yield from bio-oil using HZSM-5 catalyst reached 0.22 kg/kgbio-oil with carbon selectivity of 50.7% and a nearly complete bio-oil conversion. The reaction conditions and catalyst characterization were investigated in detail to reveal the relationship between the catalyst structure and the production of olefins. The comparison between the pyrolysis and catalytic pyrolysis of bio-oil was also performed.

  4. Cryogenic Adsorption of Low-concentration Hydrogen on 5A Molecular Sieve Bed

    Institute of Scientific and Technical Information of China (English)

    LIU; Zhen-xing; YANG; Hong-guang; XIA; Ti-rui; ZHAN; Qin; YANG; Li-ling

    2013-01-01

    The separation of low-concentration hydrogen isotopes from helium is a processing step that is required for ceramic lithium breeding blanket processing.In this study,the adsorption of low-concentration hydrogen from helium carrier was measured using 5A molecular sieve fixed bed in the cryogenic condition.The adsorption performances of hydrogen on 5A molecular sieve were discussed.The effect of the different

  5. Carbon molecular sieve membranes for gas separation

    OpenAIRE

    Briceño Mejías, Kelly Cristina

    2012-01-01

    Membrane separations are simple, energy efficient processes, which can be economically competitive with traditional separation technologies. In the case of gas separation both dense and porous materials have been developed for different application where hydrogen production is one of the most important niches of development. Hydrogen is being one of the most important vectors to develop alternative clean power generation sources. Nowadays, a lot of processes require the fabrication of pure hy...

  6. Microfluidic sieve using intertwined, free-standing carbon nanotube mesh as active medium

    Science.gov (United States)

    Bakajin, Olgica; Noy, Aleksandr

    2007-11-06

    A microfluidic sieve having a substrate with a microfluidic channel, and a carbon nanotube mesh. The carbon nanotube mesh is formed from a plurality of intertwined free-standing carbon nanotubes which are fixedly attached within the channel for separating, concentrating, and/or filtering molecules flowed through the channel. In one embodiment, the microfluidic sieve is fabricated by providing a substrate having a microfluidic channel, and growing the intertwined free-standing carbon nanotubes from within the channel to produce the carbon nanotube mesh attached within the channel.

  7. Synthesis and Characterization of the TAPO-5 Molecular Sieve

    OpenAIRE

    Sarah P.O. Rios; Ricardo Pereira; Dilson Cardoso

    2002-01-01

    Aluminophosphate sieves with AFI structure substituted by Ti (denominated TAPO-5) have been synthesized hydrothermally. These materials were characterized by X-ray diffraction (XRD), chemical analysis (ICP), scanning electronic microscopy (SEM), ultraviolet diffuse reflectance spectroscopy (DRS-UV) and thermogravimetric analysis (TGA). XRD results showed the materials have good TAPO-5 crystallinity, although DRS-UV spectra indicated anatase phase as contamination. TGA analysis showed mass los...

  8. In-situ preparation of functionalized molecular sieve material and a methodology to remove template

    Science.gov (United States)

    Yadav, Rekha; Ahmed, Maqsood; Singh, Arvind Kumar; Sakthivel, Ayyamperumal

    2016-03-01

    A series of diaminosilane-functionalized silicoaluminophosphate molecular sieve (SAPO-37) was prepared by in-situ synthesis, and a novel method was developed for the selective removal of structure directing agent (SDA)/template from the functionalized SAPO-37.The complete removal of the SDA was evident according to FT-IR, TGA, 13C MAS-NMR and elemental analysis. The developed method was found to be efficient for removal of template from microporous molecular sieve viz., SAPO-37 and can be applied for other microporous molecular sieves such as SAPO-5, SAPO-40, etc. The powder XRD pattern of the template-removed samples showed a highly crystalline SAPO-37 phase. Argentometric titration revealed that more than 90% of diamine functionality exposed on the surface was accessible for catalytic applications. The resultant materials showed promising activity for ring opening of epoxide with aniline to yield β-amino-alcohol.

  9. Synthesis and Characterization of the TAPO-5 Molecular Sieve

    Directory of Open Access Journals (Sweden)

    Sarah P.O. Rios

    2002-09-01

    Full Text Available Aluminophosphate sieves with AFI structure substituted by Ti (denominated TAPO-5 have been synthesized hydrothermally. These materials were characterized by X-ray diffraction (XRD, chemical analysis (ICP, scanning electronic microscopy (SEM, ultraviolet diffuse reflectance spectroscopy (DRS-UV and thermogravimetric analysis (TGA. XRD results showed the materials have good TAPO-5 crystallinity, although DRS-UV spectra indicated anatase phase as contamination. TGA analysis showed mass loss in the range of high temperatures, which can be attributed to protonated template decomposition. This indicates the existence of structural charge as a consequence of Ti incorporation into AFI structure

  10. Analysis of the Sensitivity of K-Type Molecular Sieve-Deposited MWNTs for the Detection of SF6 Decomposition Gases under Partial Discharge

    OpenAIRE

    Xiaoxing Zhang; Xin Li; Chenchen Luo; Xingchen Dong; Lei Zhou

    2015-01-01

    Sulfur hexafluoride (SF6) is widely utilized in gas-insulated switchgear (GIS). However, part of SF6 decomposes into different components under partial discharge (PD) conditions. Previous research has shown that the gas responses of intrinsic and 4 Å-type molecular sieve-deposited multi-wall carbon nanotubes (MWNTs) to SOF2 and SO2F2, two important decomposition components of SF6, are not obvious. In this study, a K-type molecular sieve-deposited MWNTs sensor was developed. Its gas response c...

  11. Tritium recovery from helium purge stream of solid breeder blanket by cryogenic molecular sieve bed. 2. Regeneration operation of cryogenic molecular sieve bed

    Energy Technology Data Exchange (ETDEWEB)

    Kawamura, Yoshinori; Enoeda, Mikio; Nishi, Masataka [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    Regeneration operation is a very important operation, because it is the most influential factor for deciding the net operation cycle time and the minimum dimension of Cryogenic Molecular Sieve Bed (CMSB). However, the experimental data of CMSB regeneration operation was not so sufficient that even the optimum regeneration procedure could not be decided yet. This work was focused on getting the primary information about various regeneration procedures. (author)

  12. Overtone and combination tone bands in the DRIFT spectra of molecular sieves

    Science.gov (United States)

    Peuker, Ch.; Splett, Ch.

    1993-03-01

    The DRIFT spectra of molecular sieves of type A, X, ZSM-5 and SAPO are measured. It is demonstrated that in some cases the overtone and combination tone bands of the lattice vibrations may be used for characterizing the structure of molecular sieves. For instance crystal phase transition due to thermal or hydrothermal treatment, can easily be studied in the region between 2500 and 1500 cm -1. In general the variations in the spectra of the samples due to structural distortion are less significant in the overtone and combination tone bands than in fundamental ones.

  13. Dehydrogenative Aromatization of Saturated Aromatic Compounds by Graphite Oxide and Molecular Sieves

    Institute of Scientific and Technical Information of China (English)

    张轩; 徐亮; 王希涛; 马宁; 孙菲菲

    2012-01-01

    Graphite oxide (GO) has attracted much attention of material and catalysis chemists recently. Here we describe a combination of GO and molecular sieves for the dehydrogenative aromatization. GO prepared through improved Hummers method showed high oxidative activity in this reaction. Partially or fully saturated aromatic compounds were converted to their corresponding dehydrogenated aromatic products with fair to excellent conversions and selectivities. As both GO and molecular sieves are easily available, cheap, lowly toxic and have good tolerance to various functional groups, this reaction provides a facile approach toward aromatic compounds from their saturated precursors

  14. Preparation of Molecular Sieve Catalyst and Application in the Catalytic Oxidation Treatment of Waste Water

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    @@ Citric acid is an important additive in foods, cosmetics, medicine and so on, but it discharges about 10 ton of factory effluent when 1 ton of citric acid is produced. The COD of the factory effluent is near 20000 mg/L. The treatment of citric acid factory effluent is a serious problem in environmental chemistry. It is found that molecular sieve support metal complexes have high catalytic activity in aerobic oxidation of alkene [1,2]. In this paper, a kind of molecular sieve catalyst was prepared. The catalyst was used for the treatment of citric acid factory effluent by method of catalytic oxygen oxidation.

  15. Application of 3A molecular sieve layer in dye-sensitized solar cells

    International Nuclear Information System (INIS)

    3A molecular sieve layer was used as dehydration and electronic-insulation layer on the TiO2 electrode of dye-sensitized solar cells. This layer diminished the effect of water in electrolyte efficiently and enhanced the performance of cells. The conversion efficiency increased from 9.58% to 10.2%. The good moisture resistance of cells was attributed to the three-dimensional interconnecting structure of 3A molecular sieve with strong adsorption of water molecule. While the performance enhancement benefited from the suppression of the charge recombination of electronic-insulation layer and scattering effect of large particles.

  16. Optimizing the efficiency of anhydrous ethanol purification via regenerable molecular sieve

    International Nuclear Information System (INIS)

    Highlights: • A renewable molecular sieves equipped system can mass-produce anhydrous ethanol. • Response surface methodology used to optimize recovery molecular sieve parameters. • The power consuming of the system can be equivalent to the extractive distillation. • The purified process can simplify manipulation and reduce environmental pollution. - Abstract: In response to the global energy development trend and greenhouse effects, bio-energy applications are gradually being taken seriously. Gasohol is an alternative fuel that consists of anhydrous ethanol (purity 99.3 wt% or higher) blended with gasoline, which produces less air pollution than standard car fuels. A system was constructed for bio-ethanol production from molasses feedstock. The molasses was fermented and then distilled using a distillation tower, producing up to 90 wt% ethanol concentration. This sample was further concentrated using 3A-type molecular sieves to adsorb water from the ethanol samples until saturated. The sieves were then regenerated for reuse via continuous heating by high-temperature nitrogen. The response surface methodology was applied to determine an optimized operational model for regeneration of molecular sieves. The results indicate that the cost of molecular sieve regeneration (unit energy yield was 0.283 L/kW h) which can stand comparison with other purify methods. The optimal parameters were at a temperature of 193 °C and a heating time of 7 h. 40 min. The results also demonstrated that a yield of 60 L anhydrous ethanol required energy consumption of 212.1 kW h

  17. A reconstruction strategy to synthesize mesoporous SAPO molecular sieve single crystals with high MTO catalytic activity.

    Science.gov (United States)

    Wang, Chan; Yang, Miao; Li, Mingrun; Xu, Shutao; Yang, Yue; Tian, Peng; Liu, Zhongmin

    2016-05-11

    Mesoporous SAPO-34 single crystals with tunable porosity and Si content have been fast synthesized within 4 hours by a reconstruction strategy, which show excellent hydrothermal stability and MTO catalytic activity. This new strategy is further proven to be applicable to prepare other mesoporous SAPO molecular sieve single crystals. PMID:27101359

  18. Experiments for the Undergraduate Laboratory that Illustrate the Size-Exclusion Properties of Zeolite Molecular Sieves

    Science.gov (United States)

    Cooke, Jason; Henderson, Eric J.

    2009-01-01

    Experiments are presented that demonstrate the size-exclusion properties of zeolites and reveal the reason for naming zeolites "molecular sieves". If an IR spectrometer is available, the adsorption or exclusion of alcohols of varying sizes from dichloromethane or chloroform solutions can be readily demonstrated by monitoring changes in the…

  19. Hoveyda–Grubbs first generation type catalyst immobilized on mesoporous molecular sieves

    Czech Academy of Sciences Publication Activity Database

    Pastva, Jakub; Čejka, Jiří; Žilková, Naděžda; Mestek, O.; Rangus, M.; Balcar, Hynek

    2013-01-01

    Roč. 378, NOV 2013 (2013), s. 184-192. ISSN 1381-1169 R&D Projects: GA AV ČR IAA400400805 Institutional support: RVO:61388955 Keywords : Hoveyda–Grubbs type catalysts * Olefin metathesis * Mesoporous molecular sieves Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.679, year: 2013

  20. Sieving hydrogen based on its high compressibility

    OpenAIRE

    Chen, H. Y.; Gong, X. G.; Liu, Z. F.; Sun, D. Y.

    2010-01-01

    A molecular sieve for hydrogen is presented based on a carbon nanotube intramolecular junction and a $C_{60}$. The small interspace formed between $C_{60}$ and junction provides a size changeable channel for the permselectivity of hydrogen while blocking $Ne$ and $Ar$. The sieving mechanism is due to the high compressibility of hydrogen.

  1. Preliminary Design of Molecular Sieve for Removing Organic Iodide in Containment Filtered Venting System

    International Nuclear Information System (INIS)

    In this paper, to increase the DF for gaseous iodine species, especially organic iodide, molecular sieve filled by silver exchanged zeolites is proposed and designed preliminarily. Its aerodynamic analysis is also performed and presented. In order to increase the DF for gaseous organic iodide, deep-bed type molecular sieve was proposed and designed preliminarily. Total 1,620kg of silver exchanged zeolites were filled evenly in 10 beds of the molecular sieve. The safety factor in the case of 20m3/s will be smaller than the counterpart of the standard case (6m3/s). However, if the adsorption capacity of the zeolites is larger than 3.09mg/g when the residence time is 0.09 second, the designed molecular sieve can be used at 20m3/s of volumetric flow rate. The removal efficiency for organic iodide should be considered as well as economical aspects in the design of molecular sieve. In the event of nuclear power plant (NPP) severe accident, the nuclear reactor containment might suffer damage resulting from overpressure caused by decay heat. In order to prevent this containment damage, containment venting has been considered as one of effective methods. However, since vented gases contain radioactive fission products, they should be filtered to be released to environment. Generally, containment filtered venting system (CFVS) is installed on NPP to achieve this aim. Even though great amount of efforts have been devoted to developing the CFVS using various filtering methods, the decontaminant factor (DF) for radioactive gaseous iodide is still unsatisfactory while DFs for radioactive aerosols and elemental iodine are very high

  2. Controlled thermal oxidative crosslinking of polymers of intrinsic microporosity towards tunable molecular sieve membranes

    Science.gov (United States)

    Song, Qilei; Cao, Shuai; Pritchard, Robyn H.; Ghalei, Behnam; Al-Muhtaseb, Shaheen A.; Terentjev, Eugene M.; Cheetham, Anthony K.; Sivaniah, Easan

    2014-09-01

    Organic open frameworks with well-defined micropore (pore dimensions below 2 nm) structure are attractive next-generation materials for gas sorption, storage, catalysis and molecular level separations. Polymers of intrinsic microporosity (PIMs) represent a paradigm shift in conceptualizing molecular sieves from conventional ordered frameworks to disordered frameworks with heterogeneous distributions of microporosity. PIMs contain interconnected regions of micropores with high gas permeability but with a level of heterogeneity that compromises their molecular selectivity. Here we report controllable thermal oxidative crosslinking of PIMs by heat treatment in the presence of trace amounts of oxygen. The resulting covalently crosslinked networks are thermally and chemically stable, mechanically flexible and have remarkable selectivity at permeability that is three orders of magnitude higher than commercial polymeric membranes. This study demonstrates that controlled thermochemical reactions can delicately tune the topological structure of channels and pores within microporous polymers and their molecular sieving properties.

  3. Aminopropyl-modified mesoporous molecular sieves as efficient adsorbents for removal of auxins

    International Nuclear Information System (INIS)

    Graphical abstract: Adsorption of indole-3-acetic acid (IAA) on aminopropyl-modified mesoporous sieves. - Highlights: • Four types of mesoporous molecular sieves were used as sorbents for removal of auxins. • SBA-15, MCF, PHTS and SBA-16 were grafted with (3-aminopropyl)triethoxysilane. • The adsorption capacity of modified materials was higher as compared to pure silicas. • Surface modification and pore volume play important role in adsorption process. - Abstract: In the present study, mesoporous siliceous materials grafted with 3-aminopropyltriethoxysilane (APTES) were examined as sorbents for removal of chosen plant growth factors (auxins) such as 1-naphthaleneacetic acid (NAA), indole-3-acetic acid (IAA) and indole-3-butyric acid (IBA). Four different types of mesoporous molecular sieves including SBA-15, PHTS, SBA-16 and MCF have been prepared via non-ionic surfactant-assisted soft templating method. Silica molecular sieves were thoroughly characterized by nitrogen adsorption–desorption analysis, powder X-ray diffraction (XRD), transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FT-IR). The maximum adsorption capacity (Qmax) for NAA, IAA and IBA was in the range from 51.0 to 140.8 mg/g and from 4.3 to 7.3 mg/g for aminopropyl-modified adsorbents and pure silicas, respectively. The best adsorption performance was observed for IAA entrapment using both APTES-functionalized SBA-15 and MCF matrices (Qmax of 140.8 and 137.0 mg/g, respectively) which can be ascribed to their larger pore volumes and pore diameters. Moreover, these silicas were characterized by the highest adsorption efficiency exceeding 90% at low pollutant concentration. The experimental points for adsorption of plant growth factors onto aminopropyl-modified mesoporous molecular sieves fitted well to the Langmuir equation

  4. Aminopropyl-modified mesoporous molecular sieves as efficient adsorbents for removal of auxins

    Energy Technology Data Exchange (ETDEWEB)

    Moritz, Michał, E-mail: michal.moritz@put.poznan.pl [Poznan University of Technology, Faculty of Chemical Technology, Institute of Chemistry and Technical Electrochemistry, Berdychowo 4, 60-965 Poznań (Poland); Geszke-Moritz, Małgorzata, E-mail: Malgorzata.Geszke-Moritz@amu.edu.pl [NanoBioMedical Centre, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland)

    2015-03-15

    Graphical abstract: Adsorption of indole-3-acetic acid (IAA) on aminopropyl-modified mesoporous sieves. - Highlights: • Four types of mesoporous molecular sieves were used as sorbents for removal of auxins. • SBA-15, MCF, PHTS and SBA-16 were grafted with (3-aminopropyl)triethoxysilane. • The adsorption capacity of modified materials was higher as compared to pure silicas. • Surface modification and pore volume play important role in adsorption process. - Abstract: In the present study, mesoporous siliceous materials grafted with 3-aminopropyltriethoxysilane (APTES) were examined as sorbents for removal of chosen plant growth factors (auxins) such as 1-naphthaleneacetic acid (NAA), indole-3-acetic acid (IAA) and indole-3-butyric acid (IBA). Four different types of mesoporous molecular sieves including SBA-15, PHTS, SBA-16 and MCF have been prepared via non-ionic surfactant-assisted soft templating method. Silica molecular sieves were thoroughly characterized by nitrogen adsorption–desorption analysis, powder X-ray diffraction (XRD), transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FT-IR). The maximum adsorption capacity (Q{sub max}) for NAA, IAA and IBA was in the range from 51.0 to 140.8 mg/g and from 4.3 to 7.3 mg/g for aminopropyl-modified adsorbents and pure silicas, respectively. The best adsorption performance was observed for IAA entrapment using both APTES-functionalized SBA-15 and MCF matrices (Q{sub max} of 140.8 and 137.0 mg/g, respectively) which can be ascribed to their larger pore volumes and pore diameters. Moreover, these silicas were characterized by the highest adsorption efficiency exceeding 90% at low pollutant concentration. The experimental points for adsorption of plant growth factors onto aminopropyl-modified mesoporous molecular sieves fitted well to the Langmuir equation.

  5. 氧化钾/SBA-15催化合成碳酸二正丁酯%SYNTHESIS OF DIBUTYL CARBONATE BY TRANSESTERIFICATION OVER MESOPOROUS MOLECULAR SIEVE K2O/SBA-15

    Institute of Scientific and Technical Information of China (English)

    崔晓燕; 沈健

    2011-01-01

    以介孔分子筛SBA-15为载体,浸渍KNO3后经过焙烧,制得K2O/SBA-15固体碱催化剂.通过XRD,N2等温吸附脱附和IR等测试手段对试样进行了分析.研究了K2O/SBA-15催化碳酸二甲酯(DMC)与正丁醇(n-BuOH)酯交换合成碳酸二正丁酯(DBC)的反应.结果表明:当K2O负载量为2%,反应时间2 h,反应温度180℃,n(正丁醇)∶n(DMC)为3.0,m(催化剂)∶m(原料)为0.08时,DMC转化率最大为89.6%,DBC 收率为58%,DBC选择性为64.7%.并且K2O/SBA-15催化剂重复使用多次仍具有较好的催化效果.%K2O/SBA-15 as the solid base catalyst was synthesized bu loading potassium on mesoporous sieve SBA-15.The sample has been characterized by XRD, N2 adsorption desorption and IR.The study on the synthesis of dibutyl carbonate from dimethyl carbonate and butanol has been done.The experimental results showed that when the loaded mount of K2 O was 2 %, reaction time was 2 h, reaction temperature was 180 ℃ ,n(n-butanol): n(dimethyl carbonate) was 3 and the ratio of catalyst to raw material was 8%, the highest conversion of dimethyl carbonate was 89.6%, the yield of DBC was 58%, the selectivity to DBC was 64.7%.The results also showed that the K2O/SBA-15 could be reused with good catalytic effect.

  6. Preparation of Molecular Sieve Catalyst and Application in the Catalytic Oxidation Treatment of Waste Water

    Institute of Scientific and Technical Information of China (English)

    WANG; RongMin

    2001-01-01

    Citric acid is an important additive in foods, cosmetics, medicine and so on, but it discharges about 10 ton of factory effluent when 1 ton of citric acid is produced. The COD of the factory effluent is near 20000 mg/L. The treatment of citric acid factory effluent is a serious problem in environmental chemistry.  It is found that molecular sieve support metal complexes have high catalytic activity in aerobic oxidation of alkene [1,2]. In this paper, a kind of molecular sieve catalyst was prepared. The catalyst was used for the treatment of citric acid factory effluent by method of catalytic oxygen oxidation.  ……

  7. Evaluation of RTV as a Moldable Matrix When Combined With Molecular Sieve and Organic Hydrogen Getter

    Energy Technology Data Exchange (ETDEWEB)

    Knight, J. A.

    2011-12-01

    This work was undertaken in an effort to develop a combined RTV 615/3Å molecular sieve/DEB molded component. A molded RTV 615/3Å molecular sieve component is currently in production, and an RTV 615/DEB component was produced in the past. However, all three materials have never before been combined in a single production part, and this is an opportunity to create a new component capable of being molded to shape, performing desiccation, and hydrogen gettering. This analysis looked at weapons system parameters and how they might influence part design. It also looked at material processing and how it related to mixing, activating a dessicant, and hydrogen uptake testing.

  8. The use of molecular sieves to produce point sources of radioactivity

    International Nuclear Information System (INIS)

    We have used commercially available molecular sieves (zeolites) to adsorb radioactivity onto small (∼2.1 mm diameter) beads for use in various applications in nuclear medicine. Soaking the beads in [99mTc]-NaTcO4 solution of ∼3 GBq ml-1 for 1-2 min can produce point sources containing 3-6 MBq total. Radioactive uptake was strongly dependent on bead size. We have employed the sources for gamma camera uniformity and as point source markers for interactive identification of anatomical landmarks. Due to their small size, relatively high uptake and negligible scattering contribution they provide excellent devices with which to measure spatial resolution, detector uniformity and energy resolution. The molecular sieves are inexpensive and readily usable with both single photon and positron emitting radionuclides. (note)

  9. Removal of Nitrogen Oxides in Diesel Engine Exhaust by Plasma Assisted Molecular Sieves

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    This paper reports the studies conducted on removal of oxides of nitrogen (NOx) from diesel engine exhaust using electrical discharge plasma combined with adsorbing materials such as molecular sieves. This study is being reported for the first time. The exhaust is taken from a diesel engine of 6 kW under no load conditions. The characteristic behavior of a pulse energized dielectric barrier discharge reactor in the diesel exhaust treatment is reported. The NOx removal was not significant (36%) when the reactor without any packing was used. However, when the reactor was packed with molecular sieves (MS -3A, -4A & -13X), the NOx removal efficiency was increased to 78% particularly at a temperature of 200 o C. The studies were conducted at different temperatures and the results were discussed.

  10. Preparation and Characterization of Single Crystals of MAPO-43 Molecular Sieve

    Institute of Scientific and Technical Information of China (English)

    Jian Jun LI; Guo Dong LI; Chun Yu XI; Jie Sheng CHEN

    2004-01-01

    Large single crystals of MAPO-43 molecular sieve have been synthesized hydrothermally using dimethylamine as the template. The typical molar composition of the starting mixture was 1.0P2O5 : 0.54Al2O3: 0.8MgO: 8.5CH3NHCH3: 0.68HF: 180H2O. The sample was characterized by XRD, TGA, DTA and IR.

  11. Grubbs Catalysts Immobilized on Mesoporous Molecular Sieves via Phosphine and Pyridine Linkers

    Czech Academy of Sciences Publication Activity Database

    Bek, David; Balcar, Hynek; Žilková, Naděžda; Zukal, Arnošt; Horáček, Michal; Čejka, Jiří

    2011-01-01

    Roč. 1, č. 7 (2011), s. 709-718. ISSN 2155-5435 R&D Projects: GA AV ČR IAA400400805; GA AV ČR KAN100400701; GA ČR GD203/08/H032 Institutional research plan: CEZ:AV0Z40400503 Keywords : Grubbs catalyst * mesoporous molecular sieves * olefin metathesis Subject RIV: CF - Physical ; Theoretical Chemistry

  12. Covalent Anchoring of Chloroperoxidase and Glucose Oxidase on the Mesoporous Molecular Sieve SBA-15

    OpenAIRE

    Martin Hartmann; Carsten Streb; Dirk Jung

    2010-01-01

    Functionalization of porous solids plays an important role in many areas, including heterogeneous catalysis and enzyme immobilization. In this study, large-pore ordered mesoporous SBA-15 molecular sieves were synthesized with tetraethyl orthosilicate (TEOS) in the presence of the non-ionic triblock co-polymer Pluronic P123 under acidic conditions. These materials were grafted with 3 aminopropyltrimethoxysilane (ATS), 3-glycidoxypropyltrimethoxysilane (GTS) and with 3 aminopropyltrimethoxysila...

  13. Inorganic molecular sieves: Preparation, modification and industrial application in catalytic processes

    OpenAIRE

    Martínez Sánchez, Mª Cristina; Corma Canós, Avelino

    2011-01-01

    The increasing environmental concern and promotion of “green processes” are forcing the substitution of traditional acid and base homogeneous catalysts by solid ones. Among these heterogeneous catalysts, zeolites and zeotypes can be considered as real “green” catalysts, due to their benign nature from an environmental point of view. The importance of these inorganic molecular sieves within the field of heterogeneous catalysis relies not only on their microporous structure and the related shap...

  14. Design Through Simulation of a Molecular Sieve Column for Treatment of MON-3

    Science.gov (United States)

    Swartz, A. Ben; Wilson, D. B.

    1999-01-01

    The presence of water in propellant-grade MON-3 is a concern in the Aerospace Industry. NASA Johnson Space Center (JSC), White Sands Test Facility (WSTF) Propulsion Department has evaluated many types of molecular sieves for control of iron, the corrosion product of water in Mixed Oxides of Nitrogen (MON-3). In 1995, WSTF initiated laboratory and pilot-scale testing of molecular sieve type 3A for removal of water and iron. These tests showed sufficient promise that a series of continuous recycle tests were conducted at WSTF. Periodic samples of the circulating MON-3 solution were analyzed for water (wt %) and iron (ppm, wt). This test column was modeled as a series of transfer units; i. e., each unit represented the height equivalent of a theoretical plate. Such a model assumes there is equilibrium between the adsorbent material and the effluent stream from the unit. Operational and design parameters were derived based on the simulation results. These parameters were used to predict the design characteristics of a proposed molecular sieve column for removal of water and iron from MON-3 at the NASA Kennedy Space Center (KSC). In addition, these parameters were used to simulate a small, single-pass operation column at KSC currently used for treating MON-3. The results of this work indicated that molecular sieve type 3A in 1/16 in. diameter pellets, in a column 2.5 ft. in diameter, 18 ft. in height, and operated at 25 gpm is adequate for the required removal of water and iron from MON-3.

  15. Photocatalytic Properties of Nb/MCM-41 Molecular Sieves: Effect of the Synthesis Conditions

    OpenAIRE

    Caterine Daza Gomez; J. E. Rodriguez-Paez

    2015-01-01

    The effect of synthesis conditions and niobium incorporation levels on the photocatalytic properties of Nb/MCM-41 molecular sieves was assessed. Niobium pentoxide supported on MCM-41 mesoporous silica was obtained using two methods: sol-gel and incipient impregnation, in each case also varying the percentage of niobium incorporation. The synthesized Nb-MCM-41 ceramic powders were characterized using the spectroscopic techniques of infrared spectroscopy (IR), Raman spectroscopy, X-ray diffract...

  16. MOLECULAR SIEVES AS CATALYSTS FOR METHANOL DEHYDRATION IN THE LPDMEtm PROCESS

    Energy Technology Data Exchange (ETDEWEB)

    Andrew W. Wang

    2002-04-01

    Several classes of molecular sieves were investigated as methanol dehydration catalysts for the LPDME{trademark} (liquid-phase dimethyl ether) process. Molecular sieves offer a number of attractive features as potential catalysts for the conversion of methanol to DME. These include (1) a wide range of acid strengths, (2) diverse architectures and channel connectivities that provide latitude for steric control, (3) high active site density, (4) well-investigated syntheses and characterization, and (5) commercial availability in some cases. We directed our work in two areas: (1) a general exploration of the catalytic behavior of various classes of molecular sieves in the LPDME{trademark} system and (2) a focused effort to prepare and test zeolites with predominantly Lewis acidity. In our general exploration, we looked at such diverse materials as chabazites, mordenites, pentasils, SAPOs, and ALPOs. Our work with Lewis acidity sought to exploit the structural advantages of zeolites without the interfering effects of deleterious Broensted sites. We used zeolite Ultrastable Y (USY) as our base material because it possesses a high proportion of Lewis acid sites. This work was extended by modifying the USY through ion exchange to try to neutralize residual Broensted acidity.

  17. Stability of Y/MCM-48 composite molecular sieve with mesoporous and microporous structures

    Directory of Open Access Journals (Sweden)

    Qian Zhao

    2014-12-01

    Full Text Available Y/MCM-48 composite molecular sieve was hydrothermally synthesized at different crystallization temperatures and crystallization times using ethyl orthosilicate as Si source and cetyltrimethyl ammonium bromide as template with the aid of fluoride ions and was characterized by X-ray diffraction, N2 physical adsorption technique, scanning electron microscopy and transmission electron microscopy. The thermal, hydrothermal, acidic, and basic stabilities of the Y/MCM-48 composite were investigated. The results show that Y/MCM-48 composite molecular sieve with meso- and microporous structures was synthesized successfully at 120 °C for 36 h. The Y/MCM-48 composite has the surface area of 864 m2/g and the average pore size is ca. 2.48 nm. The bi-porous structure in composite molecular sieve still maintains its stability even after thermal treatment at 800 °C for 4 h or hydrothermal treatment at 100 °C for 48 h. After treatment in 1 mol/L hydrochloric acid solution or 1 mol/L sodium hydroxide solution for 48 h, the Y/MCM-48 composite exhibits good acidic stability. The acidic stability is superior to the basic stability at the same treatment time.

  18. Thermal and hydrothermal stability of ZrMCM-41 mesoporous molecular sieves obtained by microwave irradiation

    Indian Academy of Sciences (India)

    T S Jiang; Y H Li; X P Zhou; Q Zhao; H B Yin

    2010-05-01

    ZrMCM-41 mesoporous molecular sieves were synthesized by using the zirconium sulfate as zirconium source and using cetyltrimethyl ammonium bromide as a template under microwave irradiation condition. The samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), inductive coupled plasma (ICP) technique, Fourier transform infrared spectroscopy (FT-IR) and N2 physical adsorption, respectively. The effect of the different initial ZrO2 : SiO2 molar ratio, the different thermal treatment temperature and hydrothermal treatment time on textural property was investigated. The results show that the obtained products possess a typical mesoporous structure of MCM-41 and have specific surface areas in the range of 598.1 ∼ 971.4 m2/g and average pore sizes in the range of ca. 2.46 ∼ 3.43 nm. On the other hand, the BET specific surface area and pore volume of the synthesized ZrMCM-41 mesoporous molecular sieve decrease with the increased amount of zirconium incorporated in the starting material, the rise of thermal treatment temperature and the prolonging of hydrothermal treatment time, the mesoporous ordering deteriorates. The mesoporous structure of the ZrMCM-41 mesoporous molecular sieve still retains after calcination at 750°C for 3 h or hydrothermal treatment at 100°C for 6 days, however, the mesoporous ordering is poor.

  19. Thermal behaviour of molecular sieves (SAPO-11/AIPO-11 type) investigated by synchrotron radiation X-ray diffraction (SRXD)

    International Nuclear Information System (INIS)

    The structure of molecular sieves is important for a successful application as a catalyzer. The final structure of the synthetic product depends on the technological steps. This process was investigated by in-situ Synchrotron radiation X-ray diffraction. Structural changes in the molecular sieves exist not only during the heating process but also during the following cooling process. (author) 3 figs., 2 refs

  20. Highly Efficient Quantum Sieving in Porous Graphene-like Carbon Nitride for Light Isotopes Separation

    Science.gov (United States)

    Qu, Yuanyuan; Li, Feng; Zhou, Hongcai; Zhao, Mingwen

    2016-01-01

    Light isotopes separation, such as 3He/4He, H2/D2, H2/T2, etc., is crucial for various advanced technologies including isotope labeling, nuclear weapons, cryogenics and power generation. However, their nearly identical chemical properties made the separation challenging. The low productivity of the present isotopes separation approaches hinders the relevant applications. An efficient membrane with high performance for isotopes separation is quite appealing. Based on first-principles calculations, we theoretically demonstrated that highly efficient light isotopes separation, such as 3He/4He, can be reached in a porous graphene-like carbon nitride material via quantum sieving effect. Under moderate tensile strain, the quantum sieving of the carbon nitride membrane can be effectively tuned in a continuous way, leading to a temperature window with high 3He/4He selectivity and permeance acceptable for efficient isotopes harvest in industrial application. This mechanism also holds for separation of other light isotopes, such as H2/D2, H2/T2. Such tunable quantum sieving opens a promising avenue for light isotopes separation for industrial application.

  1. Improved light olefin yield from methyl bromide coupling over modified SAPO-34 molecular sieves.

    Science.gov (United States)

    Zhang, Aihua; Sun, Shouli; Komon, Zachary J A; Osterwalder, Neil; Gadewar, Sagar; Stoimenov, Peter; Auerbach, Daniel J; Stucky, Galen D; McFarland, Eric W

    2011-02-21

    As an alternative to the partial oxidation of methane to synthesis gas followed by methanol synthesis and the subsequent generation of olefins, we have studied the production of light olefins (ethylene and propylene) from the reaction of methyl bromide over various modified microporous silico-aluminophosphate molecular-sieve catalysts with an emphasis on SAPO-34. Some comparisons of methyl halides and methanol as reaction intermediates in their conversion to olefins are presented. Increasing the ratio of Si/Al and incorporation of Co into the catalyst framework improved the methyl bromide yield of light olefins over that obtained using standard SAPO-34. PMID:21203621

  2. Molecular sieve supported ionic liquids as efficient adsorbent for CO2 capture

    OpenAIRE

    Yang Na; Wang Rui

    2015-01-01

    [NH3e-mim][BF4], [OHe-mim][BF4] and [HOEAm] were selected and supported onto molecular sieves NaY, USY, SAPO-34 and MCM-41, to prepare supported ionic liquids. It was found that [NH3e-mim][BF4]/NaY has excellent CO2 adsorption performance, with adsorption capacity of 0.108 mmolCO2/g. This paper investigates the optimal adsorption conditions and recyclability of [NH3e-mim][BF4]/NaY. The results show that [NH3e-mim][BF4]/NaY has good CO2 adsorption under the ...

  3. Stabilization of ferroelectricity in KNO3 embedded into MCM-41 molecular sieves

    International Nuclear Information System (INIS)

    Measurements of the linear permittivity and third-order harmonic generation were carried out for KNO3 loaded molecular sieves MCM-41 with pores of 37 and 26 A in comparison with bulk potassium nitrate. The samples were warmed up to 423 and 463 K from room temperature. The ferroelectric phase III was shown to occur upon cooling in both nanocomposites after warming till 463 K when it emerges also in bulk KNO3. Nanoconfinement led to the pronounced broadening of the temperature range of ferroelectricity. While under the thermal conditions when phase III does not arise in bulk KNO3, ferroelectricity was found only within pores of 26 A.

  4. Comparison of oxidation properties of Nb and Sn in mesoporous molecular sieves

    Czech Academy of Sciences Publication Activity Database

    Nowak, I.; Feliczak, A.; Nekoksová, Iveta; Čejka, Jiří

    2007-01-01

    Roč. 321, č. 1 (2007), s. 40-48. ISSN 0926-860X R&D Projects: GA MPO FT-TA/040; GA AV ČR 1ET400400413 Grant ostatní: Ministry of Scientific Research and Information Technology(PL) N204 084 31/1965 Institutional research plan: CEZ:AV0Z40400503 Keywords : mesoporous molecular sieves * niobium * tin * synthesis * oxidation properties Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.166, year: 2007

  5. Isomorphous Substitution of Framework Atoms by Titanium in VPI-5 Aluminophosphate Molecular Sieve

    OpenAIRE

    Novak Tušar, Nataša; Zabukovec Logar, Nataša; Arčon, Iztok; Thibault-Starzyk, Frederic; Kaučič, Venčeslav

    2001-01-01

    Extra-large pore aluminophosphate molecular sieve TiVPI-5 was synthesised hydrothermally in the presence of di-n-butylamine and transformed by the calcination process at 500 °C to a large pore TAPO-8. Incorporation of titanium(IV) into VPI-5 framework was studied by elemental and thermogravimetric analyses, combined with X-ray Absorption Near Edge Structure (XANES) spectroscopy and UV-VIS absorption spectroscopy. We found that titanium(IV) incorporated in TiVPI-5 isomorphously substitutes fra...

  6. Hydroxylation of phenol over MeAPO molecular sieves synthesized by vapor phase transport

    Science.gov (United States)

    Shao, Hui; Chen, Jingjing; Chen, Xia; Leng, Yixin; Zhong, Jing

    2016-07-01

    In this study, MeAPO-25 (Me = Fe, Cu, Mn) molecular sieves were first synthesized by a vapor phase transport method using tetramethyl guanidine as the template and applied to hydroxylation of phenol. The zeolites were characterized by XRD, SEM, FT-IR, and DR UV-Vis. As a result, MeAPO-21 and MeAPO-15 were synthesized by changing the Me/Al ratio. UV-Visible diffuse reflectance study suggested incorporation of heteroatoms into the framework and FT-IR study also supported these data. Effects of heteroatoms, contents of Me in MeAPO-25, reaction temperature, phenol/H2O2 mole ratios, reaction time and concentration of catalyst on the conversion of phenol, as well as on the selectivity were studied. FeAPO-25 exhibited a high catalytic activity at the mole ratio of FeO and Al2O3 equal to 0.1 in the synthesis gel, giving the phenol conversion of 88.75% and diphenols selectivity of 66.23% at 60°C within 3 h [ n(phenol)/ n(H2O2) = 0.75, m(FeAPO-25)/ m(phenol) = 7.5%]. Experimental results indicated that the FeAPO-25 molecular sieve was a fairly promising candidate for the application in hydroxylation of phenol.

  7. Simultaneous decontamination of cesium and strontium from radioactive liquid wastes using zeolite (molecular sieves)

    International Nuclear Information System (INIS)

    Controlled discharges of low level liquid wastes from MAPS into coastal sea waters are being routinely carried out at Kalpakkam in accordance with TECHSPECs of MAPS. The discharged radionuclides have the potential to migrate through the marine food chain, possibly resulting in radiation exposures of the public, which presently however has been found to be well below the permissible limits. However, with a view to achieve further reduction in possible public exposures, it may be feasible to examine ways for removal or reduction in the level of the significant radionuclides present in the liquid wastes, contributing to such exposures. With this in view an attempt was made in the laboratory, to remove mainly 137Cs and 90Sr from liquid wastes generated at Madras Atomic Power Station, (MAPS) using Zeolite (Molecular Sieves).The details of the laboratory experiment conducted and the decontamination factors obtained for both 137Cs and 90Sr are discussed in the paper. The findings of the study serves to demonstrate the good potential of zeolite (molecular sieves) to remove both 137Cs and 90Sr simultaneously from liquid waste, thus minimizing the radiation exposure to Public through liquid waste discharges. (author)

  8. In Situ Electrochemical Synthesis of Oriented and Defect-Free AEL Molecular-Sieve Films Using Ionic Liquids.

    Science.gov (United States)

    Yu, Tongwen; Chu, Wenling; Cai, Rui; Liu, Yanchun; Yang, Weishen

    2015-10-26

    Simply preparing oriented and defect-free molecular-sieve films have been a long-standing challenge both in academia and industry. Most of the early works focus on the careful and multiple controls of the seeds layer or synthesis conditions. Herein, we report a one-step in situ electrochemical ionothermal method that combines a controllable electric field with ionic liquids. We demonstrate that an in-plane oriented and defect-free AEL (one molecular-sieve framework type) molecular-sieve film was obtained using an Al electrode as the Al source. The excellent corrosion-resistant performance of the film makes this technology promising in multiple applications, such as anti-corrosion coatings. PMID:26332727

  9. Dynamics of ferrocene in molecular sieves probed by Mossbauer spectroscopy and nuclear resonant scattering

    International Nuclear Information System (INIS)

    A detailed study on the slow dynamics of ferrocene in the unidimensional channels of the molecular sieves SSZ-24 and AlPO4-5 has been carried out, using Moessbauer spectroscopy (MS), nuclear forward scattering (NFS) and synchrotron radiation-based perturbed angular correlations (SRPAC). In both host systems, anisotropic rotational dynamics is observed above 100 K. For SSZ-24, this anisotropy persists even above the bulk melting temperature of ferrocene. Various theoretical models are exploited for the study of anisotropic discrete jump rotations for the first time. The experimental data can be described fairly well by a jump model that involves reorientations of the molecular axis on a cone mantle with an opening angle dependant on temperature.

  10. A portable molecular-sieve-based CO2 sampling system for radiocarbon measurements

    International Nuclear Information System (INIS)

    We have developed a field-capable sampling system for the collection of CO2 samples for radiocarbon-concentration measurements. Most target systems in environmental research are limited in volume and CO2 concentration, making conventional flask sampling hard or impossible for radiocarbon studies. The present system captures the CO2 selectively to cartridges containing 13X molecular sieve material. The sampling does not introduce significant under-pressures or significant losses of moisture to the target system, making it suitable for most environmental targets. The system also incorporates a significantly larger sieve container for the removal of CO2 from chambers prior to the CO2 build-up phase and sampling. In addition, both the CO2 and H2O content of the sample gas are measured continuously. This enables in situ estimation of the amount of collected CO2 and the determination of CO2 flux to a chamber. The portable sampling system is described in detail and tests for the reliability of the method are presented

  11. Exploring meso-/microporous composite molecular sieves with core-shell structures.

    Science.gov (United States)

    Qian, Xufang F; Li, Bin; Hu, Yuanyuan Y; Niu, Guoxing X; Zhang, D Yahong H; Che, Renchao C; Tang, Yi; Su, Dangsheng S; Asiri, Abdullah M; Zhao, Dongyuan Y

    2012-01-16

    A series of core-shell-structured composite molecular sieves comprising zeolite single crystals (i.e., ZSM-5) as a core and ordered mesoporous silica as a shell were synthesized by means of a surfactant-directed sol-gel process in basic medium by using cetyltrimethylammonium bromide (CTAB) as a template and tetraethylorthosilicate (TEOS) as silica precursor. Through this coating method, uniform mesoporous silica shells closely grow around the anisotropic zeolite single crystals, the shell thickness of which can easily be tuned in the range of 15-100 nm by changing the ratio of TEOS/zeolite. The obtained composite molecular sieves have compact meso-/micropore junctions that form a hierarchical pore structure from ordered mesopore channels (2.4-3.0 nm in diameter) to zeolite micropores (≈0.51 nm). The short-time kinetic diffusion efficiency of benzene molecules within pristine ZSM-5 (≈7.88×10(-19)  m(2)  s(-1)) is almost retainable after covering with 75 nm-thick mesoporous silica shells (≈7.25×10(-19)  m(2)  s(-1)), which reflects the greatly opened junctions between closely connected mesopores (shell) and micropores (core). The core-shell composite shows greatly enhanced adsorption capacity (≈1.35 mmol  g(-1)) for large molecules such as 1,3,5-triisopropylbenzene relative to that of pristine ZSM-5 (≈0.4 mmol  g(-1)) owing to the mesoporous silica shells. When Al species are introduced during the coating process, the core-shell composite molecular sieves demonstrate a graded acidity distribution from weak acidity of mesopores (predominant Lewis acid sites) to accessible strong acidity of zeolite cores (Lewis and Brønsted acid sites). The probe catalytic cracking reaction of n-dodecane shows the superiority of the unique core-shell structure over pristine ZSM-5. Insight into the core-shell composite structure with hierarchical pore and graded acidity distribution show great potential for petroleum catalytic processes. PMID

  12. Changes in the molecular sieve of glomerular basement membrane in rats with aminonucleoside nephrosis.

    Directory of Open Access Journals (Sweden)

    Takaya,Yasumasa

    1980-02-01

    Full Text Available Isolated and purified glomerular basement membranes (GBM of normal and aminonucleoside (PAN nephrosis rats were observed by electron microscopy after negative staining. Although GBM of normal rats appeared as a molecular sieve with uniform pores, GBM of nephrotic rats showed enlargement and elongation of the pores. For an average of fifty pores, the long dimension was 40.4+/-10.7 A and the short dimension 13.8+/-3.6 A in nephrosis whereas the long dimension was 12.3+/-2.5 A and the short dimension 8.4+/-1.0 A in normal rats. Changes in the pores in GBM were thought to result in increased permeability of serum protein and hence proteinuria.

  13. Syntheses of Ferrocenyl Schiff Bases Using Molecular Sieves and AlCl3 as Catalysts

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    In order to study the donor ability of ferrocenylimines as directing ortho metalation group(DMG) to lithium alkylide to prepare planar chiral ferrocene, a series of ferrocenyl schiff bases were synthesized by new methods using molecular sieves(0.4nm) and AlCl3 as catalysts. The reaction periods were reduced using these two catalysts in contrast with Al2O3, which was a traditional method used in the literature. In addition, as an important feature of these schiff bases, we found that they were unstable as oils in air or when filtrated through silica gel, but were stable as solids. The structures of the new compounds were confirmed by IR, 1H NMR and HRMS.

  14. A Simple Approach for Synthesis of TAPO-11 Molecular Sieve with Controllable Space Group

    Institute of Scientific and Technical Information of China (English)

    Yue Ming LIU; Huan Yan ZHANG; Hai Jiao ZHANG; Hai Hong WU; Peng WU; Ming Yuan HE

    2006-01-01

    A TAPO-11 molecular sieve with the space group Icm2 was synthesized successfully.The samples with different space group were controlled simply only by adjusting the crystallization temperature (CT) in the hydrothermal system. In the system of gel with a molar composition of 0.7R: xTiO2: P2O5: Al2O3: 30H2O, where x is 0.01-0.10 and the R is a mixture of di-n-propylamine and diisopropylamine as templates. When CT was between 150-160℃, the calcined sample showed the space group of Icm2, while it showed Pna21 at CTlarger than 190℃.The characterizations of UV-Vis and FT-IR confirmed that Ti was incorporated into the AEL framework successfully.

  15. Structural and electronic properties of iron and cobalt molecular sieve catalysts: Progress report. [Cyclopropane

    Energy Technology Data Exchange (ETDEWEB)

    Suib, S.L.

    1988-05-14

    During the second year of this research we have focused on the characterization of highly dispersed cobalt and iron particles in zeolites with transmission electron microscopy and spin echo nuclear magnetic resonance techniques. We have continued our studies of the structure sensitivity of cyclopropane craking reaction. In-situ Moessbauer studies of iron catalysts have also been done. In addition, several ultahigh vacuum methods have been used to characterize metal-containing molecular sieves. The most significant discovery is that spin echo nuclear magnetic resonance (SENMR) methods can be used to determine the structure of small (5--40 angstrom) size particles of cobalt. Both hexagonal and cubic metal particles have been prepared and a new alloy of cobalt and iron has been characterized by SENMR. This is the first example of the use of spin echo nuclear magnetic resonance methods done in zero external magnetic field for supported catalysts. With this method the relaxation times of different cobalt species can be determined.

  16. Manganese oxide octahedral molecular sieves as insertion electrodes for rechargeable Mg batteries

    International Nuclear Information System (INIS)

    Magnesium has been inserted electrochemically into manganese oxide octahedral molecular sieves (OMS-5 MnO2) at room temperature. Discharge/charge profiles show that a large amount of Mg, i.e., 0.37 Mg/Mn can be inserted electrochemically using 1 M Mg(ClO4)2/AN electrolyte when OMS-5 is prepared in presence of acetylene black. X-ray diffraction analysis and discharge/charge profiles verify that a solid state solution reaction takes place upon Mg insertion into the host lattice with concurrent reduction of Mn4+ to Mn2+. However, upon each reduction of Mn by Mg insertion and resultant dissolution into electrolyte, decrease in the active compound occurs consequently. A low intrinsic electronic conductivity of OMS-5 was suggested to play a vital role in Mg insertion into the host

  17. Synthesis, characterization, and catalytic properties of stable mesoporous molecular sieve MCM-41 prepared from zeolite mordenite

    International Nuclear Information System (INIS)

    Mesoporous molecular sieves (denoted as M-MCM-41) with ordered hexagonal structure have been successfully synthesized from the assembly of precursors from preformed zeolite Mordenite with CTAB surfactant micelle in alkaline media. The samples were characterized by XRD, N2 adsorption, IR and DTG. The materials exhibit highly hydrothermal stability, as compared with conventional MCM-41. Characterization results indicate that the mesoporous walls of M-MCM-41 contain the secondary building units similar to those in microporous crystal of zeolite Mordenite. In catalytic dealkylation of C10+ aromatic hydrocarbon, M-MCM-41 shows higher activities in comparison with Mordenite and MCM-41, which would be ascribed to the combination of advantages of both MCM-41 (large pores) and Mordenite (strong acidity). Furthermore, this synthesis strategy could be used as a new general method for the preparation of hydrothermally stable mesoporous aluminosilicate materials under alkaline conditions

  18. Efficient adsorption of phenanthrene by simply synthesized hydrophobic MCM-41 molecular sieves

    Science.gov (United States)

    Hu, Yun; He, Yinyun; Wang, Xiaowen; Wei, Chaohai

    2014-08-01

    Hydrophobic molecular sieve MCM-41 including surfactant template was synthesized by a simple method. The adsorption properties of this material toward phenanthrene were studied. The effects of adsorbent dose and pH value on the adsorption process as well as the adsorption mechanism and reuse performance were investigated. The template-containing MCM-41 showed a significant adsorption for phenanthrene, due to its hydrophobicity created by the surfactant template in MCM-41. The solution pH had little effect on the adsorption capacity. The adsorption kinetic could be fitted well with pseudo-second-order kinetic model. The adsorption equilibrium was fitted well by the linear model, and the adsorption process followed the liquid/solid phase distribution mechanism. The thermodynamic results indicated that the adsorption was a spontaneous and exothermic process.

  19. Isopropylation of benzene with 2-propanol over substituted large pore aluminophosphate-based molecular sieves

    Indian Academy of Sciences (India)

    K Joseph Antony Raj; V R Vijayaraghavan

    2004-03-01

    Large pore aluminophosphate-based molecular sieves like AlPO4-5, MAPO-5, MnAPO-5 and ZAPO-5 were synthesised hydrothermally using triethylamine as a structure directing agent. These materials were characterised by X-ray diffraction (XRD), 27Al and 31P MAS-NMR, ICP-MS, -butylamine- TPD, BET and SEM. The catalytic performance of these materials was tested for isopropylation of benzene with 2-propanol at 250, 300, 350 and 400°C. The products were cumene, -DIPB (-diisopropylbenzene) and -DIPB (-diisopropylbenzene). MnAPO-5 was found to be more active than the other catalysts. Maximum conversion (20%) was noted at 350°C over MnAPO-5. The selectivity to DIPB was found to decrease with time on stream but the selectivity to cumene showed an increase after 3 h of time on stream.

  20. Inorganic fluoride uptake as a measure of relative compatibility of molecular sieve desiccants with fluorocarbon refrigerants

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, A.P.; Blackwell, C.S. [UOP, Tarrytown, NY (United States)

    1995-12-31

    The fluoride content of molecular sieve desiccants after exposure to R-32 in compatibility tests indicates the extent of the reaction of refrigerant with desiccant. The objective is to determine this fluoride content in a way that reports fluorine that has reacted with the desiccant, not fluorine that is present as adsorbed refrigerant. A conditioning procedure is described to remove adsorbed refrigerant by displacement with water vapor. The efficacy of this procedure is substantiated by {sup 19}F NMR spectroscopy. The conditioned desiccant undergoes pyrohydrolysis at a high temperature (975 C, 1787 F) to remove reacted fluorine as HF. Fluoride is determined in the resulting condensate using an ion-selective electrode. The ability of this technique to report accurate fluoride values is confirmed with standard reference materials.

  1. Manganese oxide octahedral molecular sieves as insertion electrodes for rechargeable Mg batteries

    KAUST Repository

    Rasul, Shahid

    2013-11-01

    Magnesium has been inserted electrochemically into manganese oxide octahedral molecular sieves (OMS-5 MnO2) at room temperature. Discharge/charge profiles show that a large amount of Mg, i.e., 0.37 Mg/Mn can be inserted electrochemically using 1 M Mg(ClO4)2/AN electrolyte when OMS-5 is prepared in presence of acetylene black. X-ray diffraction analysis and discharge/charge profiles verify that a solid state solution reaction takes place upon Mg insertion into the host lattice with concurrent reduction of Mn4+ to Mn2+. However, upon each reduction of Mn by Mg insertion and resultant dissolution into electrolyte, decrease in the active compound occurs consequently. A low intrinsic electronic conductivity of OMS-5 was suggested to play a vital role in Mg insertion into the host. © 2013 Elsevier Ltd.

  2. Photocatalytic Properties of Nb/MCM-41 Molecular Sieves: Effect of the Synthesis Conditions

    Directory of Open Access Journals (Sweden)

    Caterine Daza Gomez

    2015-08-01

    Full Text Available The effect of synthesis conditions and niobium incorporation levels on the photocatalytic properties of Nb/MCM-41 molecular sieves was assessed. Niobium pentoxide supported on MCM-41 mesoporous silica was obtained using two methods: sol-gel and incipient impregnation, in each case also varying the percentage of niobium incorporation. The synthesized Nb-MCM-41 ceramic powders were characterized using the spectroscopic techniques of infrared spectroscopy (IR, Raman spectroscopy, X-ray diffraction (XRD, and transmission electron microscopy (TEM. The photodegradation capacity of the powders was studied using the organic molecule, methylene blue. The effect of both the method of synthesis and the percentage of niobium present in the sample on the photodegradation action of the solids was determined. The mesoporous Nb-MCM-41 that produced the greatest photodegradation response was obtained using the sol-gel method and 20% niobium incorporation.

  3. Enhanced H2/CH4 and H2/CO2 Separation by Carbon Molecular Sieve Membrane Coated on Titania Modified Alumina Support: Effects of TiO2 Intermediate Layer Preparation Variables on Interfacial Adhesion.

    Czech Academy of Sciences Publication Activity Database

    Tseng, H.-H.; Wang, Ch.-T.; Zhuang, G.-L.; Uchytil, Petr; Řezníčková Čermáková, Jiřina; Setničková, Kateřina

    2016-01-01

    Roč. 510, JUL 15 (2016), s. 391-404. ISSN 0376-7388 Grant ostatní: NSC(TW) NSC100-2221-E- 040-004-MY3 Institutional support: RVO:67985858 Keywords : carbon membrane * intermediate layer * adhesion Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 5.056, year: 2014

  4. A titanosilicate molecular sieve with adjustable pores for size-selective adsorption of molecules.

    Science.gov (United States)

    Kuznicki, S M; Bell, V A; Nair, S; Hillhouse, H W; Jacubinas, R M; Braunbarth, C M; Toby, B H; Tsapatsis, M

    2001-08-16

    Zeolites and related crystalline microporous oxides-tetrahedrally coordinated atoms covalently linked into a porous framework-are of interest for applications ranging from catalysis to adsorption and ion-exchange. In some of these materials (such as zeolite rho) adsorbates, ion-exchange, and dehydration and cation relocation can induce strong framework deformations. Similar framework flexibility has to date not been seen in mixed octahedral/tetrahedral microporous framework materials, a newer and rapidly expanding class of molecular sieves. Here we show that the framework of the titanium silicate ETS-4, the first member of this class of materials, can be systematically contracted through dehydration at elevated temperatures to 'tune' the effective size of the pores giving access to the interior of the crystal. We show that this so-called 'molecular gate' effect can be used to tailor the adsorption properties of the materials to give size-selective adsorbents suitable for commercially important separations of gas mixtures of molecules with similar size in the 4.0 to 3.0 A range, such as that of N2/CH4, Ar/O2 and N2/O2. PMID:11507636

  5. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    Science.gov (United States)

    Carran, Richard S.; Ghosh, Arun; Dyer, Jolon M.

    2013-12-01

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na+ and Ca2+ exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics.

  6. Molecular sieving action of the cell membrane during gradual osmotic hemolysis

    Energy Technology Data Exchange (ETDEWEB)

    MacGregor, R.D. II

    1977-05-01

    Rat erythrocytes were hemolyzed by controlled gradual osmotic hemolysis to study cell morphology and hemoglobin loss from individual cells. Results suggest that each increase in the rate of loss of a protein from the cells during the initial phases of controlled gradual osmotic hemolysis is caused by the passage of a previously impermeable species across the stressed membrane. Similarly, during the final stages of controlled gradual osmotic hemolysis, each sharp decrease in the rate of loss of a protein corresponds to the termination of a molecular flow. A theoretical model is described that predicts the molecular sieving of soluble globular proteins across the stressed red cell membrane. Hydrophobic interactions occur between the soluble proteins and the lipid bilayer portion of the cell membrane. A spectrin network subdivides the bilayer into domains that restrict the insertion of large molecules into the membrane. Other membrane proteins affect soluble protein access to the membrane. Changes in the loss curves caused by incubation of red cells are discussed in terms of the model.

  7. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    International Nuclear Information System (INIS)

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na+ and Ca2+ exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics

  8. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    Energy Technology Data Exchange (ETDEWEB)

    Carran, Richard S.; Ghosh, Arun, E-mail: Arun.Ghosh@agresearch.co.nz; Dyer, Jolon M.

    2013-12-15

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na{sup +} and Ca{sup 2+} exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics.

  9. Aplicação catalítica de peneiras moleculares básicas micro e mesoporosas Catalytic applications of basic micro and mesoporous molecular sieves

    Directory of Open Access Journals (Sweden)

    Leandro Martins

    2006-04-01

    Full Text Available Catalysis by solid acids has received much attention due to its importance in petroleum refining and petrochemical processes. Relatively few studies have focused on catalysis by bases and even les on using basic molecular sieves. This paper deals with the potential application of micro and mesoporous molecular sieves in base catalysis reactions. The paper is divided in two parts, the first one dedicated to the design of the catalysts and the second to some relevant examples of catalytic reactions, which find a huge field of applications essentially in the synthesis of fine chemicals. Here, recent developments in catalysis by basic molecular sieves and the perspectives of applications in correlated catalytic processes are described.

  10. Molecular sieve supported ionic liquids as efficient adsorbent for CO2 capture

    Directory of Open Access Journals (Sweden)

    Yang Na

    2015-01-01

    Full Text Available [NH3e-mim][BF4], [OHe-mim][BF4] and [HOEAm] were selected and supported onto molecular sieves NaY, USY, SAPO-34 and MCM-41, to prepare supported ionic liquids. It was found that [NH3e-mim][BF4]/NaY has excellent CO2 adsorption performance, with adsorption capacity of 0.108 mmolCO2/g. This paper investigates the optimal adsorption conditions and recyclability of [NH3e-mim][BF4]/NaY. The results show that [NH3e-mim][BF4]/NaY has good CO2 adsorption under the condition of 20°C and 20% ILs loading amount. By vacuum heating, CO2 adsorption capacity reaches 0.451mmolCO2/g at fifth runs and reduces to 0.29mmolCO2/g at tenth runs. The structure and characterization of the [NH3e-mim][BF4]/NaY was examined by FT-IR, XRD, SEM and TG-DSC. TG-DSC also shows that it has good thermostability below 50°C.

  11. Conversion of methanol to olefins over cobalt-, manganese- and nickel-incorporated SAPO-34 molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Dubois, Delphine R.; Obrzut, Daniel L.; Liu, Jing; Thundimadathil, Jyothi; Adekkanattu, Prakash M.; Guin, James A. [Department of Chemical Engineering, Auburn University, 230 Ross Hall, Auburn, AL 36849-5127 (United States); Punnoose, Alex; Seehra, Mohindar S. [Physics Department, West Virginia University, Morgantown, WV 26506 (United States)

    2003-09-15

    Silicoaluminophosphate (SAPO)-34 molecular sieves modified with transition metals Co, Mn, and Ni were investigated for their activity, selectivity, and lifetime in the methanol to olefins (MTO) reaction and compared with that of unmodified SAPO-34. The electronic state and location of the metal ions in these materials were determined by magnetic measurements (temperature and magnetic field variations of magnetization). These magnetic studies show that for MnSAPO-34 and CoSAPO-34 metal ions are incorporated into the SAPO framework with concentrations =0.12 and 0.17 wt.%, respectively. Nickel modified SAPO-34 samples were prepared by two different procedures. For Ni-SAPO-34 prepared by one procedure (Method I), the magnetic studies show the presence of nanoparticles (Ni or NiO) outside the SAPO framework. For NiSAPO-34 prepared by a second procedure (Method II), these studies show that the nickel ions are incorporated into the SAPO framework. Although the total C{sub 2}-C{sub 4} olefins activity on these materials was comparable to that of unmodified SAPO-34, significant variations in the deactivation behavior were observed among various metal-modified catalysts. MnSAPO-34 was found to be the best catalyst based on catalyst lifetime. In the case of Ni-SAPO-34 (Method I), unusually high amounts of methane were observed in the products due to the presence of nanoparticles outside the SAPO framework.

  12. Covalent Anchoring of Chloroperoxidase and Glucose Oxidase on the Mesoporous Molecular Sieve SBA-15

    Directory of Open Access Journals (Sweden)

    Martin Hartmann

    2010-02-01

    Full Text Available Functionalization of porous solids plays an important role in many areas, including heterogeneous catalysis and enzyme immobilization. In this study, large-pore ordered mesoporous SBA-15 molecular sieves were synthesized with tetraethyl orthosilicate (TEOS in the presence of the non-ionic triblock co-polymer Pluronic P123 under acidic conditions. These materials were grafted with 3 aminopropyltrimethoxysilane (ATS, 3-glycidoxypropyltrimethoxysilane (GTS and with 3 aminopropyltrimethoxysilane and glutaraldehyde (GA-ATS in order to provide covalent anchoring points for enzymes. The samples were characterized by nitrogen adsorption, powder X-ray diffraction, solid-state NMR spectroscopy, elemental analysis, diffuse reflectance fourier transform infrared spectroscopy and diffuse reflectance UV/Vis spectroscopy. The obtained grafted materials were then used for the immobilization of chloroperoxidase (CPO and glucose oxidase (GOx and the resulting biocatalysts were tested in the oxidation of indole. It is found that enzymes anchored to the mesoporous host by the organic moieties can be stored for weeks without losing their activity. Furthermore, the covalently linked enzymes are shown to be less prone to leaching than the physically adsorbed enzymes, as tested in a fixed-bed reactor under continuous operation conditions.

  13. New methods in encapsulation of complexes in molecular sieve zeolites of the type FAU-Y

    International Nuclear Information System (INIS)

    Tetrabenzoporphyrazine (phthalocyanine) complexes of various metals, such as iron, cobalt and nickel, as a guest for encapsulation in molecular sieve zeolites of the type FAU-Y synthesized and purified with different methods such as Suxhlet apparatus, purification with 98% H2SO-4 and... (over 90% yield). In order to have soluble complexes in water, where is a prerequisite for presence in the synthesis phase of zeolite, direct sulfonation process selected and the best results on Co Pc obtained. Synthesis of the host acts presence of Co Pc(SO3Na)4 and in contrast with a blank, revealed that the host acts independently. With a different method (ship in the bottle), Ni Pc in two different temperatures, inside the super cage of FAU-Y synthesized. Spectroscopic data revealed that a distortion in the planar geometry of the complex has been occurred, so that, it is effective on the physicochemical properties. From spectroscopic data, also, information about fraction of encapsulated complexes inside the cages, obtained, products, characterized by instrumental devices like x-ray diffraction, DRS, IR, UV and ..

  14. Efficient adsorption of phenanthrene by simply synthesized hydrophobic MCM-41 molecular sieves

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • Simply synthesized template-containing MCM-41 is used for phenanthrene adsorption. • Template-containing MCM-41 has much higher adsorption capacity than pure MCM-41. • The adsorption process follows the liquid/solid phase distribution mechanism. - Abstract: Hydrophobic molecular sieve MCM-41 including surfactant template was synthesized by a simple method. The adsorption properties of this material toward phenanthrene were studied. The effects of adsorbent dose and pH value on the adsorption process as well as the adsorption mechanism and reuse performance were investigated. The template-containing MCM-41 showed a significant adsorption for phenanthrene, due to its hydrophobicity created by the surfactant template in MCM-41. The solution pH had little effect on the adsorption capacity. The adsorption kinetic could be fitted well with pseudo-second-order kinetic model. The adsorption equilibrium was fitted well by the linear model, and the adsorption process followed the liquid/solid phase distribution mechanism. The thermodynamic results indicated that the adsorption was a spontaneous and exothermic process

  15. Efficient adsorption of phenanthrene by simply synthesized hydrophobic MCM-41 molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Yun, E-mail: huyun@scut.edu.cn; He, Yinyun; Wang, Xiaowen; Wei, Chaohai

    2014-08-30

    Graphical abstract: - Highlights: • Simply synthesized template-containing MCM-41 is used for phenanthrene adsorption. • Template-containing MCM-41 has much higher adsorption capacity than pure MCM-41. • The adsorption process follows the liquid/solid phase distribution mechanism. - Abstract: Hydrophobic molecular sieve MCM-41 including surfactant template was synthesized by a simple method. The adsorption properties of this material toward phenanthrene were studied. The effects of adsorbent dose and pH value on the adsorption process as well as the adsorption mechanism and reuse performance were investigated. The template-containing MCM-41 showed a significant adsorption for phenanthrene, due to its hydrophobicity created by the surfactant template in MCM-41. The solution pH had little effect on the adsorption capacity. The adsorption kinetic could be fitted well with pseudo-second-order kinetic model. The adsorption equilibrium was fitted well by the linear model, and the adsorption process followed the liquid/solid phase distribution mechanism. The thermodynamic results indicated that the adsorption was a spontaneous and exothermic process.

  16. Vapour phase alkylation of ethylbenzene with -butyl alcohol over mesoporous Al-MCM-41 molecular sieves

    Indian Academy of Sciences (India)

    V Umamaheswari; M Palanichamy; Banumathi Arabindoo; V Murugesan

    2002-06-01

    The alkylation of ethylbenzene with -butyl alcohol was studied over Al-MCM-41 (Si/Al = 50 and 90) and Al, Mg-MCM-41 (Si/(Al + Mg) =50) in the vapour phase from 200 to 400°C. The products were --butylethylbenzene (--BEB), --butylvinylbenzene (--BVB) and --butylethylbenzene ( --BEB). Ethylbenzene conversion decreased with increase in temperature and increase in the ethylbenzene content of the feed. The reaction between the freely diffusing ethylbenzene in the channel and the -butyl cations remaining as charge compensating ions yielded --BEB. --BVB, an unexpected product in this investigation, was produced by dehydrogenation of --BEB over alumina particles present in the channels of the molecular sieves. Adsorption of ethylbenzene on Brønsted acid sites and its subsequent reaction with very closely adsorbed -butyl cations proved to be necessary to obtain --BEB. Though --BEB was obtained, the corresponding --butylvinylbenzene was not observed in this study. Study of time durations indicated rapid and slow catalyst deactivation at lower and higher streams respectively.

  17. [Synergetic effects of silicon carbide and molecular sieve loaded catalyst on microwave assisted catalytic oxidation of toluene].

    Science.gov (United States)

    Wang, Xiao-Hui; Bo, Long-Li; Liu, Hai-Nan; Zhang, Hao; Sun, Jian-Yu; Yang, Li; Cai, Li-Dong

    2013-06-01

    Molecular sieve loaded catalyst was prepared by impregnation method, microwave-absorbing material silicon carbide and the catalyst were investigated for catalytic oxidation of toluene by microwave irradiation. Research work examined effects of silicon carbide and molecular sieve loading Cu-V catalyst's mixture ratio as well as mixed approach changes on degradation of toluene, and characteristics of catalyst were measured through scanning electron microscope, specific surface area test and X-ray diffraction analysis. The result showed that the fixed bed reactor had advantages of both thermal storage property and low-temperature catalytic oxidation when 20% silicon carbide was filled at the bottom of the reactor, and this could effectively improve the utilization of microwave energy as well as catalytic oxidation efficiency of toluene. Under microwave power of 75 W and 47 W, complete-combustion temperatures of molecular sieve loaded Cu-V catalyst and Cu-V-Ce catalyst to toluene were 325 degrees C and 160 degrees C, respectively. Characteristics of the catalysts showed that mixture of rare-earth element Ce increased the dispersion of active components in the surface of catalyst, micropore structure of catalyst effectively guaranteed high adsorption capacity for toluene, while amorphous phase of Cu and V oxides increased the activity of catalyst greatly. PMID:23947020

  18. Synthesis and characterization of Co (Ni or Cu)-MCM-41 mesoporous molecular sieves with different amount of metal obtained by using microwave irradiation method

    International Nuclear Information System (INIS)

    Co (Ni or Cu)-MCM-41 mesoporous molecular sieves with different amount of metal were synthesized by using cetyltrimethyl ammonium bromide as a template and by a novel microwave irradiation method. These samples were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR) and N2 physical adsorption. The experimental results show that Co (Ni or Cu)-MCM-41 mesoporous molecular sieves were successfully synthesized. When the as-synthesized samples were calcined at 550 deg. C for 10 h, the template was effectively removed. Under microwave irradiation condition, Co-MCM-41 mesoporous molecular sieves have specific surface areas in a range of 745.7-1188.8 m2/g and average pore sizes in a range of 2.46-2.75 nm; Ni-MCM-41 mesoporous molecular sieves have specific surface areas in a range of 625.8-1161.3 m2/g and average pore sizes of ca. 2.7 nm; Cu-MCM-41 mesoporous molecular sieves have specific surface areas in a range of 601.6-1142.9 m2/g and average pore sizes in a range of 2.46-2.76 nm. On the other hand, with increasing the introduced metal amount, the specific surface area and pore volume of the synthesized Co (Ni or Cu)-MCM-41 mesoporous molecular sieves became small, and the mesoporous ordering of the samples became poor. Under the comparable synthesis conditions, the synthesized Co-MCM-41 mesoporous molecular sieve has a bigger specific surface area and a more uniform pore distribution as compared with the synthesized Ni-MCM-41and Cu-MCM-41 mesoporous molecular sieves

  19. Analysis of the Sensitivity of K-Type Molecular Sieve-Deposited MWNTs for the Detection of SF₆ Decomposition Gases under Partial Discharge.

    Science.gov (United States)

    Zhang, Xiaoxing; Li, Xin; Luo, Chenchen; Dong, Xingchen; Zhou, Lei

    2015-01-01

    Sulfur hexafluoride (SF6) is widely utilized in gas-insulated switchgear (GIS). However, part of SF6 decomposes into different components under partial discharge (PD) conditions. Previous research has shown that the gas responses of intrinsic and 4 Å-type molecular sieve-deposited multi-wall carbon nanotubes (MWNTs) to SOF2 and SO2F2, two important decomposition components of SF6, are not obvious. In this study, a K-type molecular sieve-deposited MWNTs sensor was developed. Its gas response characteristics and the influence of the mixture ratios of gases on the gas-sensing properties were studied. The results showed that, for sensors with gas mixture ratios of 5:1, 10:1, and 20:1, the resistance change rate increased by nearly 13.0% after SOF2 adsorption, almost 10 times that of MWNTs sensors, while the sensors' resistance change rate with a mixture ratio of 10:1 reached 17.3% after SO2F2 adsorption, nearly nine times that of intrinsic MWNT sensors. Besides, a good linear relationship was observed between concentration of decomposition components and the resistance change rate of sensors. PMID:26569245

  20. Analysis of the Sensitivity of K-Type Molecular Sieve-Deposited MWNTs for the Detection of SF6 Decomposition Gases under Partial Discharge

    Directory of Open Access Journals (Sweden)

    Xiaoxing Zhang

    2015-11-01

    Full Text Available Sulfur hexafluoride (SF6 is widely utilized in gas-insulated switchgear (GIS. However, part of SF6 decomposes into different components under partial discharge (PD conditions. Previous research has shown that the gas responses of intrinsic and 4 Å-type molecular sieve-deposited multi-wall carbon nanotubes (MWNTs to SOF2 and SO2F2, two important decomposition components of SF6, are not obvious. In this study, a K-type molecular sieve-deposited MWNTs sensor was developed. Its gas response characteristics and the influence of the mixture ratios of gases on the gas-sensing properties were studied. The results showed that, for sensors with gas mixture ratios of 5:1, 10:1, and 20:1, the resistance change rate increased by nearly 13.0% after SOF2 adsorption, almost 10 times that of MWNTs sensors, while the sensors’ resistance change rate with a mixture ratio of 10:1 reached 17.3% after SO2F2 adsorption, nearly nine times that of intrinsic MWNT sensors. Besides, a good linear relationship was observed between concentration of decomposition components and the resistance change rate of sensors.

  1. Catalyzing the oxidation of sulfamethoxazole by permanganate using molecular sieves supported ruthenium nanoparticles.

    Science.gov (United States)

    Zhang, Jing; Sun, Bo; Huang, Yuying; Guan, Xiaohong

    2015-12-01

    This study developed a heterogeneous catalytic permanganate oxidation system with three molecular sieves, i.e., nanosized ZSM-5 (ZSM-5A), microsized ZSM-5 (ZSM-5B) and MCM-41, supported ruthenium nanoparticles as catalyst, denoted as Ru/ZSM-5A, Ru/ZSM-5B and Ru/MCM-41, respectively. The presence of 0.5gL(-1) Ru/ZSM-5A, Ru/ZSM-5B and Ru/MCM-41 increased the oxidation rate of sulfamethoxazole (SMX) by permanganate at pH 7.0 by 27-1144 times. The catalytic performance of Ru catalysts toward SMX oxidation by permanganate was strongly dependent on Ru loading on the catalysts. The X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) analyses confirmed that Ru catalyst acted as an electron shuttle in catalytic permanganate oxidation process. Ru(III) deposited on the surface of catalysts was oxidized by permanganate to its higher oxidation state Ru(VII), which could work as a co-oxidant with permanganate to decompose SMX and was then reduced to its initial tri-valence. During the successive runs, Ru/ZSM-5A could not maintain its catalytic activity due to the deposition of MnO2, which was the reductive product of permanganate, onto the surface of Ru/ZSM-5A. Thus, the regeneration of partially deactivated Ru catalysts by reductant NH2OH⋅HCl or ascorbic acid was proposed. Ru/ZSM-5A regenerated by NH2OH⋅HCl displayed comparable catalytic ability to its virgin counterpart, while ascorbic acid could not completely remove the deposited MnO2. A trace amount of leaching of Ru into the reaction solution was also observed, which would be ameliorated by improving the preparation conditions in the future study. PMID:26196405

  2. Effect of soil sieving on respiration induced by low-molecular-weight substrates

    Czech Academy of Sciences Publication Activity Database

    Datta, R.; Vranová, V.; Pavelka, Marian; Rejšek, K.; Formanek, P.

    2014-01-01

    Roč. 28, č. 1 (2014), s. 119-124. ISSN 0236-8722 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0073; GA MŠk(CZ) LM2010007 Institutional support: RVO:67179843 Keywords : sieving * carbohydrates * phenolics * amino acids * microorganisms Subject RIV: EH - Ecology, Behaviour Impact factor: 1.117, year: 2014

  3. High-flux water desalination with interfacial salt sieving effect in nanoporous carbon composite membranes

    CERN Document Server

    Chen, Wei; Zhang, Qiang; Fan, Zhongli; Huang, Kuo-Wei; Zhang, Xixiang; Lai, Zhiping; Sheng, Ping

    2016-01-01

    Nanoporous carbon composite membranes, comprising a layer of porous carbon fiber structures with an average channel width of 30-60 nm grown on a porous ceramic substrate, are found to exhibit robust desalination effect with high freshwater flux. In three different membrane processes of vacuum membrane distillation, reverse osmosis and forward osmosis, the carbon composite membrane showed 100% salt rejection with 3.5 to 20 times higher freshwater flux compared to existing polymeric membranes. Thermal accounting experiments found that at least 80% of the freshwater pass through the carbon composite membrane with no phase change. Molecular dynamics simulations revealed a unique salt rejection mechanism. When seawater is interfaced with either vapor or the surface of carbon, one to three interfacial atomic layers contain no salt ions. Below the liquid entry pressure, the salt solution is stopped at the openings to the porous channels and forms a meniscus, while the surface layer of freshwater can feed the surface...

  4. Effect of the thermal and hydrothermal treatment on textural properties of Zr-MCM-41 mesoporous molecular sieve

    International Nuclear Information System (INIS)

    Zr-containing mesoporous molecular sieves were synthesized by hydrothermal method using cetyltrimethyl ammonium bromide as a template and sodium silicate and zirconium sulfate as raw materials. The structure and morphology of the synthesized samples were characterized via various physicochemical methods, including X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectroscopy, solid state nuclear magnetic resonance (29Si MAS-NMR) techniques, thermal gravimetric-differential scanning calorimeter (TG-DSC) and N2 physical adsorption, respectively. The effect of the different initial ZrO2:SiO2 molar ratio, the different thermal treatment temperature and the different hydrothermal treatment time on textural property was investigated. The experimental results reveal that the as synthesized samples possess a typical mesoporous structure of MCM-41. On the other hand, the specific surface area and pore volume of the synthesized Zr-MCM-41 mesoporous molecular sieve decrease with the increase of the amount of zirconium incorporated in the starting material, the rise of thermal treatment temperature and the prolonging of hydrothermal treatment time, the mesoporous ordering becomes poor. Also, when the molar ratio of ZrO2:SiO2 in the starting material is 0.1, the mesoporous structure of the Zr-MCM-41 mesoporous molecular sieve still retains after calcination at 750 deg. C for 3 h or hydrothermal treatment at 100 deg. C for 6 d, and have specific surface areas of 423.9 and 563.9 m2/g, respectively.

  5. Spray-dried powders enhance vaginal siRNA delivery by potentially modulating the mucus molecular sieve structure

    Directory of Open Access Journals (Sweden)

    Wu N

    2015-08-01

    Full Text Available Na Wu,1,2,* Xinxin Zhang,2,* Feifei Li,2 Tao Zhang,2 Yong Gan,2 Juan Li1 1School of Pharmacy, China Pharmaceutical University, Nanjing, People’s Republic of China; 2Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, People’s Republic of China *These authors contributed equally to this work Abstract: Vaginal small interfering RNA (siRNA delivery provides a promising strategy for the prevention and treatment of vaginal diseases. However, the densely cross-linked mucus layer on the vaginal wall severely restricts nanoparticle-mediated siRNA delivery to the vaginal epithelium. In order to overcome this barrier and enhance vaginal mucus penetration, we prepared spray-dried powders containing siRNA-loaded nanoparticles. Powders with Pluronic F127 (F127, hydroxypropyl methyl cellulose (HPMC, and mannitol as carriers were obtained using an ultrasound-assisted spray-drying technique. Highly dispersed dry powders with diameters of 5–15 µm were produced. These powders showed effective siRNA protection and sustained release. The mucus-penetrating properties of the powders differed depending on their compositions. They exhibited different potential of opening mesh size of molecular sieve in simulated vaginal mucus system. A powder formulation with 0.6% F127 and 0.1% HPMC produced the maximum increase in the pore size of the model gel used to simulate vaginal mucus by rapidly extracting water from the gel and interacting with the gel; the resulting modulation of the molecular sieve effect achieved a 17.8-fold improvement of siRNA delivery in vaginal tract and effective siRNA delivery to the epithelium. This study suggests that powder formulations with optimized compositions have the potential to alter the steric barrier posed by mucus and hold promise for effective vaginal siRNA delivery. Keywords: siRNA delivery, vaginal administration, spray-dried powders, mucus penetration, molecular sieve effect

  6. Phase behavior and molecular mobility of n-octylcyanobiphenyl confined to molecular sieves: dependence on the pore size.

    Science.gov (United States)

    Frunza, Ligia; Frunza, Stefan; Kosslick, Hendrik; Schönhals, Andreas

    2008-11-01

    The molecular dynamics of 4-n-octyl-4'-cyanobiphenyl (8CB) confined inside the pores of a series of AlMCM-41 samples with the same structure, constant composition (SiAl=14.7) but different pore sizes (diameter between 2.3 and 4.6 nm) was investigated by broadband dielectric spectroscopy (10(-2)-10(9) Hz) in a large temperature interval. Two relaxation processes are observed: one has a bulklike behavior and is assigned to the 8CB in the pore center. The relaxation time of the second relaxation process is essentially slower than that of the former one and this process is related to the dynamics of molecules in a surface layer with a paranematic order. Both relaxation processes are specifically influenced by the interaction of the molecules with the surface and by the confinement. Above the clearing temperature the temperature dependence of the relaxation rate of the bulklike process obeys the Vogel-Fulcher-Tammann (VFT) law. The Vogel temperature increases with decreasing pore size. This is explained by increasing influence of paranematic potential of the surface layer with decreasing pore size. The temperature dependence of the relaxation rate of the surface layer follows also the VFT formula and the Vogel temperature decreases with decreasing pore size. This temperature dependence is controlled by both the interaction of the 8CB molecules with the surface via hydrogen bonding and by spatial confinement effects. To discriminate between both effects the data for the surface layer of 8CB confined to the molecular sieves are compared with results concerning 8CB adsorbed as a quasimonolayer on the surface of silica spheres of aerosil. On this basis a confinement parameter is defined and discussed. PMID:19113137

  7. 13C NMR of methane in an AlPO4-11 molecular sieve: Exchange effects and shielding anisotropy

    Science.gov (United States)

    Koskela, Tuomas; Ylihautala, Mika; Jokisaari, Jukka; Vaara, Juha

    1998-12-01

    13C NMR spectra of 13CH4 in an AlPO4-11 molecular sieve reveal exchange effects between adsorbed and nonadsorbed methane gas. An application of pulsed field gradients is introduced to decrease nonadsorbed and exchanging gas signals in order to extract the chemical shift anisotropy line shape of the adsorbed gas. The resulting 13C shielding anisotropy of methane is compared to existing value for methane in related SAPO-11 material. Less anisotropic shielding is observed in AlPO4-11, most likely due to the lack of charge-compensating cations.

  8. Metathesis of 1-octene over MoO3 supported on mesoporous molecular sieves: The influence of the support architecture

    Czech Academy of Sciences Publication Activity Database

    Topka, Pavel; Balcar, Hynek; Rathouský, Jiří; Žilková, Naděžda; Verpoort, F.; Čejka, Jiří

    2006-01-01

    Roč. 96, 1-3 (2006), s. 44-54. ISSN 1387-1811 R&D Projects: GA AV ČR IAA4040411; GA ČR GD203/03/H140 Grant ostatní: Bilateral Scientific Cooperation Flanders(CZ) 2004-2005-07 Institutional research plan: CEZ:AV0Z40400503 Keywords : metathesis * 1-octene * mesoporous molecular sieves * molybdenum oxide * Raman spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.796, year: 2006

  9. Physicochemical properties of CuAlMCM-41 and CuNbMCM-41 mesoporous molecular sieves

    International Nuclear Information System (INIS)

    The texture and surface properties of copper-containing aluminosilica and niobiosilica mesoporous molecular sieves of MCM-41 type, in which all elements were introduced during the synthesis, have been studied by means of XRD, N2 adsorption, H2TPR, FTIR combined with pyridine and NO adsorption as well as the skeletal region, and the test reaction. The results were compared with those obtained earlier for Cu post synthesis exchanged AlMCM41 and NbMCM-41. All results and this comparison allow the suggestion that copper is partially located in the skeleton of both MCM-41 materials, which exhibit redox and acidic properties. (author)

  10. Oxidation of refractory sulfur compounds over Ti-containing mesoporous molecular sieves prepared by using a fluorosilicon compound.

    Science.gov (United States)

    Jeong, Kwang-Eun; Cho, Chin-Soo; Chae, Ho-Jeong; Kim, Chul-Ung; Jeong, Soon-Yong

    2010-05-01

    Titanium containing mesoporous molecular sieve (Ti-MMS) catalysts were studied for the oxidative desulfurization of refractory sulfur compounds. Ti-MMS catalysts were synthesized from fluorosilicon compounds and Ti with the hydrolysis reaction of H2SiF6 in an ammonia-surfactant mixed solution. The solid products were characterized by XRD, XRF, nitrogen adsorption, and diffuse reflectance UV-vis spectroscopy. Effects of Ti loading and oxidant/sulfur mole ratio, and sulfur species on ODS activity were investigated. PMID:20358997

  11. ZSM -5分子筛在甲醇转化制烯烃领域应用的研究进展%Research progress in the application of ZSM-5 molecular sieves in the methanol-to-olefin field

    Institute of Scientific and Technical Information of China (English)

    冯琦瑶; 邢爱华; 张新锋; 姜继东

    2016-01-01

    综述了 ZSM -5分子筛在甲醇制烯烃反应特别是在甲醇制丙烯反应中的应用。介绍在接近工业反应条件下甲醇在 ZSM -5分子筛上生成烯烃的反应机理,在较高反应温度下高碳数烯烃裂解是导致轻烯烃形成的主要反应路径;分析 ZSM -5分子筛酸性及粒径对产品选择性及催化剂寿命的影响,由于 ZSM -5分子筛酸性较强,直接用于甲醇制烯烃反应时低碳烯烃的选择性不高,而粒径小的 ZSM -5分子筛扩散性能好,因而丙烯选择性得到提高。重点介绍小晶粒 ZSM -5分子筛的研究进展,指出目前 ZSM -5分子筛的研究方向一是对其进行酸性改性,二是制备酸度适中、粒径合适和具有介孔的多级结构 ZSM -5分子筛。%The application of ZSM-5 molecular sieves for methanol-to-olefin(MTO)reaction,especially for methanol-to-propylene( MTP)reaction was reviewed. The reaction mechanism of methanol-to-olefin over ZSM-5 molecular sieves under the commercial condition was introduced. The main formation path of light olefins was the cracking of high carbon number olefins under higher reaction temperatures. Moreo-ver,the effects of the acidity and particle size of ZSM-5 molecular sieves on the selectivity to the product and catalyst life were analyzed. When it was directly applied in MTO reactions,the selectivity to light ole-fins was low because of its strong acidity of ZSM-5 molecular sieves,but ZSM-5 molecular sieves with smaller particle size led to higher selectivity to propene because its diffusion property was improved. Fur-thermore,the research progress in small grain ZSM-5 molecular sieves was focused on. It is pointed out that the main research directions for ZSM-5 molecular sieves are:one is the acid modification of ZSM-5 molecular sieves,the other is the preparation of ZSM-5 molecular sieves with suitable acidity,appropriate particle size and hierarchical structure with meso-pores.

  12. Crosslinkable mixed matrix membranes with surface modified molecular sieves for natural gas purification: I. Preparation and experimental results

    KAUST Repository

    Ward, Jason K.

    2011-07-01

    Dense film mixed matrix membranes (MMMs) comprised of SSZ-13 dispersed in a crosslinkable polyimide (PDMC) were fabricated and evaluated for carbon dioxide/methane separations. MMMs containing 25% (w/w) as-received (AR) SSZ-13 exhibited a carbon dioxide permeability of 153 Barrers with a carbon dioxide/methane ideal selectivity of 34.7 at 65. psia and 35 °C. This represents a permeability enhancement of 129% and a decline in selectivity of 4.7% over neat PDMC (PCO2=66.9 Barrers, αCO2/CH4=36.4). A sieve surface modification procedure was developed with the aim of improving SSZ-13/PDMC MMM transport properties. MMMs containing 25% (w/w) surface modified (SM) SSZ-13 exhibited a carbon dioxide permeability of 148 Barrers and carbon dioxide/methane selectivity of 38.9 at 65. psia and 35 °C, representing enhancements in both permeability and selectivity of 121% and 6.9%, respectively. Mixed gas permeation analyses of MMMs containing SM-SSZ-13 using a 10% carbon dioxide/90% methane mixture shows that permeability and selectivity enhancements of 47% and 13%, respectively, over neat PDMC are possible at 700. psia and 35 °C. © 2011 Elsevier B.V.

  13. Gas-Transport-Property Performance of Hybrid Carbon Molecular Sieve−Polymer Materials

    KAUST Repository

    Das, Mita

    2010-10-06

    High-performance hybrid materials using carbon molecular sieve materials and 6FDA-6FpDA were produced. A detailed analysis of the effects of casting processes and the annealing temperature is reported. Two existing major obstacles, sieve agglomeration and residual stress, were addressed in this work, and subsequently a new membrane formation technique was developed to produce high-performing membranes. The successfully improved interfacial region of the hybrid membranes allows the sieves to increase the selectivity of the membranes above the neat polymer properties. Furthermore, an additional performance enhancement was seen with increased sieve loading in the hybrid membranes, leading to an actual performance above the upper bound for pure polymer membranes. The membranes were also tested under a mixed-gas environment, which further demonstrated promising results. © 2010 American Chemical Society.

  14. Small-Pore Molecular Sieves SAPO-34 with Chabazite Structure: Theoretical Study of Silicon Incorporation and Interrelated Catalytic Activity

    Science.gov (United States)

    Wang, Hong; Lewis, James; Liu, Zhongmin

    2011-03-01

    The catalytic conversion of methonal to olefin (MTO) has attracted attention both in industrial and academic fields. Strong evidence shows that small-pore molecular sieves with certain amount silicon incorporated (SAPO) present promising high catalytic activity in MTO conversion. Using DFT, we study the structural and electronic properties of chabazite SAPO-34. Although there are extensively experimental results show that silicon incorporation does not change the overall structure as the original AlPO structure, local structural changes are still created by silicon substitution, which probably accounted for the high catalytic activity. It is noted that the catalytic activity of SAPO-34 presents increasing trend along with the silicon incorporation amount increasing and maintain a flat peak even with more silicon incorporated. Hence, there is an optimal silicon incorporation amount which possibly yields the highest catalytic MTO conversion.

  15. Laboratory test and evaluation report of the essex model 60C-0037-2 molecular sieve oxygen generating system

    Science.gov (United States)

    Squire, Brendan E.; Bruckart, James E.; Quattlebaum, Martin; Johnston, Leslie W.

    1993-06-01

    The Essex Model 60C-0037-2 Molecular Sieve Oxygen Generating System was tested for environmental and electromagnetic interference/compatibility under the U.S. Army Program for Testing and Evaluation of Equipment for Aeromedical Operations. The tests were conducted using current military and industrial standards and procedures for environmental tests and electromagnetic interference/compatibility and human factors. The Essex Model 60C-0037-2 performed properly in the test environments. The oxygen concentration produced by the unit depends on the compressed air pressure, oxygen flow, and vent pressure. A separate oxygen concentration analyzer would be required to determine the oxygen concentration for patient use. The unit produces a significant amount of noise while operating.

  16. A New Class of Octahedral Molecular Sieve Materials for the Selective Removal and Sequestration of 90Sr2+

    International Nuclear Information System (INIS)

    The structure of Na16Nb12.8Ti3.2O44.8(OH)3.2 · 8H2O, a member of a new family of Sandia Octahedral Molecular Sieves (SOMS) having a Nb/Na/MIV (M= Ti, Zr) oxide framework and exchangeable Na and water in open channels, was determined from Synchrotron X-ray data. The SOMS phases are isostructural with variable MIV:Nb(1:50--1:4) ratios. The SOMS are extremely selective for sorption of divalent cations, particularly Sr2+. The ion-exchanged SOMS undergo direct thermal conversion to a perovskite-type phase, indicating this is a promising new method for removal and sequestration of radioactive Sr-90 from mixed nuclear wastes

  17. Mathematical model and calculation algorithm of micro and meso levels of separation process of gaseous mixtures in molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Umarova, Zhanat; Botayeva, Saule; Yegenova, Aliya; Usenova, Aisaule [South Kazakhstan State University, 5, Tauke Khan Avenue, 160012 Shymkent (Kazakhstan)

    2015-05-15

    In the given article, the main thermodynamic aspects of the issue of modeling diffusion transfer in molecular sieves have been formulated. Dissipation function is used as a basic notion. The differential equation, connecting volume flow with the change of the concentration of catchable component has been derived. As a result, the expression for changing the concentration of the catchable component and the coefficient of membrane detecting has been received. As well, the system approach to describing the process of gases separation in ultra porous membranes has been realized and micro and meso-levels of mathematical modeling have been distinguished. The non-ideality of the shared system is primarily taken into consideration at the micro-level and the departure from the diffusion law of Fick has been taken into account. The calculation method of selectivity considering fractal structure of membranes has been developed at the meso level. The calculation algorithm and its software implementation have been suggested.

  18. Mathematical model and calculation algorithm of micro and meso levels of separation process of gaseous mixtures in molecular sieves

    Science.gov (United States)

    Umarova, Zhanat; Botayeva, Saule; Yegenova, Aliya; Usenova, Aisaule

    2015-05-01

    In the given article, the main thermodynamic aspects of the issue of modeling diffusion transfer in molecular sieves have been formulated. Dissipation function is used as a basic notion. The differential equation, connecting volume flow with the change of the concentration of catchable component has been derived. As a result, the expression for changing the concentration of the catchable component and the coefficient of membrane detecting has been received. As well, the system approach to describing the process of gases separation in ultra porous membranes has been realized and micro and meso-levels of mathematical modeling have been distinguished. The non-ideality of the shared system is primarily taken into consideration at the micro-level and the departure from the diffusion law of Fick has been taken into account. The calculation method of selectivity considering fractal structure of membranes has been developed at the meso level. The calculation algorithm and its software implementation have been suggested.

  19. Isomorphous substitution of Mn(II), Ni(II) and Zn(II) in AlPO-31 molecular sieves and study of their catalytic performance

    Indian Academy of Sciences (India)

    V Umamaheswari; C Kannan; Banumathi Arabindoo; M Palanichamy; V Murugesan

    2000-08-01

    Isomorphously substituted molecular sieves, MAPO-31, NAPO-31 and ZAPO-31, were prepared under mild hydrothermal conditions from gels containing sources of aluminium, phosphorus, appropriate metal and dipropylamine (DPA), presumably acting as a structure-directing template. They were characterized by XRD, FTIR, TGA, inductively coupled plasma (ICP), ESR, Brunauer, Emmett, Teller (BET) and diffusion reflectance spectroscopy (DRS) techniques. In the XRD, the peak at 2 = 16 7° of the metal substituted AlPO-31 is more intense than that of pure AlPO-31 suggesting preferential occupation of the plane corresponding to it as compared to other planes. The O-H stretch in the IR spectra of the metal-substituted molecular sieves is blue-shifted with respect to the parent AlPO-31 molecular sieves possibly due to metal substitution. The g values obtained from the ESR spectra of MAPO-31 and NAPO-31 also substantiate framework substitution. Ethylation of toluene was carried out between 300 and 450°C over the above catalysts as a model test reaction. The high toluene conversion over metal-substituted molecular sieves proves the isomorphic substitution of metal ions in the AlPO-31 framework.

  20. Effect of lipase immobilization on resolution of (R, S)-2-octanol in nonaqueous media using modified ultrastable-Y molecular sieve as support.

    Science.gov (United States)

    Dai, Dazhang; Xia, Liming

    2006-07-01

    The lipase from Penicillium expansum PED-03 (PEL) was immobilized onto modified ultrastable-Y (USY) molecular sieve and the resolution of (R, S)- 2-octanol was carried out in a bioreactor in nonaqueous media by the immobilized lipase. It was found that the conversion rate, enantiomeric excess (ee) value, and enantioselectivity (E) value of the resolution catalyzed by PEL immobilized on modified USY molecular sieve were much higher than those of the reaction catalyzed by free PEL and PEL immobilized on other supports. Immobilized on modified USY molecular sieve, the PEL exhibited obvious activity within a wider pH range and at a much higher temperature and showed a markedly enhanced stability against thermal inactivation, by which the suitable pH of the buffer used for immobilization could be "memorized." The conversion rate of the reaction catalyzed by PEL immobilized on modified USY molecular sieve reached 48.84%, with excellent enantioselectivity (average E value of eight batches >460) in nonaqueous media at "memorial" pH 9.5, 50 degrees C for 24 h, demonstrating a good application potential in the production of optically pure (R, S)-2-octanol. PMID:16891665

  1. Applications and Related Mechanisms of Molecular Sieves in Medicine%分子筛在医学领域的应用及作用机制

    Institute of Scientific and Technical Information of China (English)

    陈炳鹏; 王卓鹏; 柳菁菁; 王金成; 于吉红

    2011-01-01

    Molecular sieves are a class of inorganic materials with regular channels or cavities of molecular dimensions. Besides their important industrial uses, molecular sieves have promising applications in medical field due to their special structural features, excellent biological activity, biological stability and biocompatibility. Recently, natural zeolites have been explored to be used as adjuvant in anticancer therapy; as antibacterial agents, silver zeolite and NO-loaded zeolite demonstrate powerful anti-infective activities; with their high adsorption capabilities and tunable surface properties, mesoporous molecular sieves have been tested as drug carriers in drug delivery system; molecular sieves can also be used in other aspects such as blood-clot, thrombolysis and so on. This paper reviews the recent progress on medical applications of molecular sieves. The re-lated mechanisms are discussed as well.%分子筛具有特殊的多孔结构、优异的生物活性、生物稳定性及生物相容性.大量的临床应用研究表明,分子筛可用作抗肿瘤治疗的佐剂、抗微生物治疗及药物的载体、快速凝血剂和防止血栓制剂等,在医学领域有着广泛的应用前景.本文详细介绍了分子筛在医学领域应用的进展及作用的相关机制.

  2. Molecular sieve of the rat glomerular basement membrane: a transmission electron microscopic study of enzyme-treated specimens.

    Directory of Open Access Journals (Sweden)

    Ichiyasu,Akira

    1988-12-01

    Full Text Available Isolated rat glomerular basement membrane was treated with elastase and observed by transmission electron microscopy. The treatment with elastase revealed the fundamental structure of the glomerular basement membrane quite clearly, and enabled the observation of a sieve structure within the glomerular basement membrane. This sieve structure may play a major role in the filtration of blood as well as in the production of urine. Treatment with antibody showed that the sieve was mainly constituted of type IV collagen.

  3. Gas-chromatographic separation of hydrogen isotopes mixtures on capillary molecular sieve 5 A column at 173 K

    International Nuclear Information System (INIS)

    Analysis of a gas mixture of hydrogen species, is not too easy because the differences in their physical-chemical properties are very small; the most different are their masses, and consequently most common analytical method appear to be the mass-spectrometry. However, the impossibility to distinguish between two ions (atomic or molecular) with the same mass renders this method as unapplicable. Another problem is the decay of tritium with production of 3 He. These disadvantages of mass-spectrometry have made that other analytical methods, like gas chromatography, to be considered and developed. Thus, there are many papers about various chromatographic columns especially prepared for hydrogen species separation but the preparation and treatment of these columns are very difficult to reproduce. Besides these, there are two other main disadvantages: column operating temperature is very low and long retention times for hydrogen species (more than half an hour) are required. However, the gas-chromatography method still remains an appropriate one. The method described in this paper was based on using a capillary molecular sieve 5A column which has been operated for this kind of separation. The retention times were relatively short, about 8-9 minutes. The carrier gas was Ne and the detector - TCD. In the paper chromatograms for various carrier flow rates and various hydrogen isotope mixtures are presented. The results demonstrated a quite good efficiency for H2, HD, D2 and a not very good one for orthoH2-paraH2. (authors)

  4. Research on Synthesis of the L-Lactide Catalyzed by Molecular Sieve%分子筛催化L-丙交酯的合成研究

    Institute of Scientific and Technical Information of China (English)

    欧阳春平; 胡生平; 王瑀; 杨名; 张政朴

    2012-01-01

    Lactide was the intermediate of PLA synthesized via the ring-opening polymerization. L-lactide was prepared by L-lactic acid as the material, ZnO as the condensation dehydration catalysts, ZSM-5 molecular sieve as the cracking catalyst. The influence of different amounts of ZSM-5 molecular sieve cracking catalyst in L-lactide yield was studied. The determination for physical and chemical properties of products proved that there was no influence for L-lactide after adding the molecular sieve as cracking catalysts. The results showed that the proper amount of molecular sieve catalysts could shorten the reaction time, improve the crude yield of L-lactide, however, the excess of ZSM-5 molecular seive effected the ultimate yield of L-lactide.%丙交酯是开环聚合制备聚乳酸的中间体.以L-乳酸为原料,氧化锌为缩合脱水催化剂,ZSM-5分子筛作裂解催化剂合成L-丙交酯.研究ZSM-5分子筛裂解催化剂的不同用量对丙交酯产率的影响.通过对产物理化性能的测定,表明加入分子筛做裂解催化剂后不影响L-丙交酯的性质.通过对反应时间测定及反应粗产率的计算,表明适量地加入分子筛能缩短反应时间,提高反应粗产率,然而过多的ZSM-5分子筛影响L-丙交酯的最终产率.

  5. Semi-Technical Cryogenic Molecular Sieve Bed for the Tritium Extraction System of the Test Blanket Module for ITER

    International Nuclear Information System (INIS)

    The tritium extraction from the ITER Helium Cooled Pebble Bed (HCPB) Test Blanket Module purge gas is proposed to be performed in a two steps process: trapping water in a cryogenic Cold Trap, and adsorption of hydrogen isotopes (H2, HT, T2) as well as impurities (N2, O2) in a Cryogenic Molecular Sieve Bed (CMSB) at 77K. A CMSB in a semi-technical scale (one-sixth of the flow rate of the ITER-HCPB) was design and constructed at the Forschungszentrum Karlsruhe. The full capacity of CMSB filled with 20 kg of MS-5A was calculated based on adsorption isotherm data to be 9.4 mol of H2 at partial pressure 120 Pa. The breakthrough tests at flow rates up to 2 Nm3h-1 of He with 110 Pa of H2 conformed with good agreement the adsorption capacity of the CMSB. The mass-transfer zone was found to be relatively narrow (12.5 % of the MS Bed height) allowing to scale up the CMSB to ITER flow rates

  6. Ionothermal Synthesis of MnAPO-SOD Molecular Sieve without the Aid of Organic Structure-Directing Agents.

    Science.gov (United States)

    Liu, Hao; Tian, Zhijian; Wang, Lei; Wang, Yasong; Li, Dawei; Ma, Huaijun; Xu, Renshun

    2016-02-15

    An SOD-type metalloaluminophosphate molecular sieve (denoted as SOD-Mn) was ionothermally synthesized by introducing manganese(II) cations into the reaction mixture via MnO-acid or MnO2-reductant reactions. Composition and structure analyses results show that two kinds of manganese(II) cations exist in the SOD-Mn structure. Part of the manganese(II) cations isomorphously substitute the framework aluminum(III) with a substitution degree of ∼30%. The rest of the manganese(II) cations occupy a fraction of the sod cages in their hydrated forms. A comprehensive investigation of the synthesis parameters, crystal sizes, and crystallization kinetics indicates that the in situ released hydrated manganese(II) cations direct the formation of SOD-Mn. Such structure-directing effect may be inhibited by both the fluorination of manganese(II) cations and the water accumulation during crystallization. In the fluoride anion-containing reaction mixture with a low ionic liquid content, the crystallization process is strongly suppressed, and large SOD-Mn single crystals of over 200 μm in size are yielded. SOD-Mn is free from organics and shows improved thermal stability compared with metalloaluminophosphates synthesized by using organic structure-directing agents. PMID:26821274

  7. Effect of the Si/Zr molar ratio on the synthesis of Zr-based mesoporous molecular sieves

    International Nuclear Information System (INIS)

    Highly ordered Zr-based mesoporous molecular sieves were synthesized via a surfactant-templated method and the effect of the Si/Zr molar ratio on the crystalline structure, textural properties and surface acidity were studied by XRD, FTIR, TEM and 29Si MAS-NMR techniques. FTIR spectra show that the intensity of the band around 890 cm-1 which corresponds to the vibration of Si-O-Zr bond was increased with increasing of the zirconium content, therefore, this band may be used as an indicator of the degree of the zirconium incorporation into the Si-framework. When the zirconium content increased in the materials, the Q3/Q4 value obtained from 29Si MAS-NMR was linearly increased, whereas, the intensity the XRD peaks was gradually reduced; as a result, the pore wall thickness of the resultant materials was gradually increased, the surface area and the structural regularity were diminished. In order to obtain Zr-MCM-41 with highly ordered mesostructure and large surface area, proper Si/Zr molar ratio is a key factor, e.g., Si/Zr should be no less than 10. It was also found that the Bronsted acid sites which resulted from charge unbalance or local structure deformation due to the Zr4+ incorporation into the vicinity of the hydroxyls carrying silicon were created on the surface of the Zr-MCM-41 solids; strong Bronsted acidity could be formed on the solid with high zirconium content

  8. Preparation and application of zirconium sulfate supported on SAPO-34 molecular sieve as solid acid catalyst for esterification

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • SAPO-34 supported zirconium sulfate solid acid catalyst was prepared. • Esterification of acetic acid with ethanol can be catalyzed by ZS/SAPO-34. • The hydration of ZS is vital to the acidic property and catalytic performance. • The ZS/SAPO-34 catalyst treated at 200 °C shows good reusability. - Abstract: Zirconium sulfate (ZS) was supported on SAPO-34 molecular sieve by using an incipient wetness impregnation method with zirconium sulfate as the precursor. The as-prepared catalysts were used as solid acid catalyst for esterification reaction of acetic acid with ethanol. The influence of calcination temperature on the acidic property, catalytic activity, and reusability of ZS/SAPO-34 catalysts were mainly investigated. FT-IR, SEM, EDS and TG analysis have been carried out to demonstrate the characteristics of ZS/SAPO-34 catalysts. It was found that the 30 wt%ZS/SAPO-34 catalysts display the property of superacid irrespective of calcination temperature. The ZS/SAPO-34 catalyst treated at 200 °C can enhance the interaction between the supported ZS and SAPO-34 and keep the catalyst remaining substantially active after several reaction cycles. However, further increasing calcination temperature will cause the transfer of ZS from hydrate to anhydrous phase, and thus the decrease of activity

  9. Synthesis of Hβ (core)/SAPO-11 (shell) Composite Molecular Sieve and its Catalytic Performances in the Methylation of Naphthalene with Methanol

    International Nuclear Information System (INIS)

    Hβ (core)/SAPO-11 (shell) composite molecular sieve was synthesized by the hydrothermal method in order to combine the advantages of Hβ and SAPO-11 for the methylation of naphthalene with methanol. For comparison, the mechanical mixture was prepared through the blending of Hβ and SAPO-11. The physicochemical properties of Hβ, SAPO-11, the composite and the mechanical mixture were characterized by various characterization methods. The characterization results indicated that Hβ/SAPO-11 composite molecular sieve exhibited a core-shell structure, with the Hβ phase as the core and the SAPO-11 phase as the shell. The pore diameter of the composite was between that of Hβ and SAPO-11. The composite had fewer acid sites than Hβ and mechanical mixture while more acid sites than SAPO-11. The experimental results indicated that the composite exhibited high catalytic performances for the methylation of naphthalene with methanol

  10. An Empiric Linear Formula between the Internal Tetrahedron Symmetric Stretch Frequency and the Al Content in the Framework of KL Molecular Sieves

    Institute of Scientific and Technical Information of China (English)

    Nong Yue HE; Chun YANG; Jian Xin TANG; Peng Feng XIAO; Hong CHEN

    2003-01-01

    KL molecular sieves with different framework compositions were secondarily synthesized by substituting Si for Al with a solution of (NH4)2SiF6. The internal tetrahedron symmetric stretch frequency, at ν770 cm-1, is linear with the molar fraction of Al (XAl= Al/(Si+Al)) in the framework of KL samples: XAl = -7.309×10-3 (υ770-760) + 0.3242.

  11. Host-guest chemistry of Cu2+/Histidine complexes in molecular sieves

    OpenAIRE

    Mesu, Jan Gijsbert

    2005-01-01

    The high activity and selectivity of enzymes have inspired many scientists to study the structure and working mechanism of bio-molecular complexes. Also in the catalysis community this subject is of topical interest, as it may provide inspiration for the development of a new generation of bio-inspired catalyst materials. Functionalization of inorganic substrates, such as zeolites, with transition metal ion (TMI) complexes offers the possibility to design new materials with a high potential to...

  12. SAPO分子筛的合成及影响因素的研究进展%Advance in study in synthetic and influences of SAPO molecular sieve

    Institute of Scientific and Technical Information of China (English)

    汪颖军; 吴红玉; 吴红姣; 张莹莹; 朱光宇

    2011-01-01

    The synthesis methods of SAPO molecular sieve, including hydrothermal synthesis synthesis, gas phase crystallization,liquidoid crystallization, microwave radiation, poikilothermal ageing methods, ultrasonic synthesis, temperarure profile methods and so on, is summarized in this paper. The effects of the composition of the reaction mixture, templates, pH, media, the crystallization temperature and time for synthesis of SAPO molecular sieve were discussed. Finally, the prospects of synthesis methods of SAPO molecular sieves were outlined.%本文综述了SAPO分子筛的主要合成方法,包括水热合成法、气相晶化法、液相晶化法、微波合成法、变温陈化法、超声合成法、程序升温法等方法.讨论了反应物的组成、模板剂、酸碱度、介质、晶化温度、晶化时间等因素对SAPO分子筛合成的影响.最后对SAPO分子筛合成方法进行了展望.

  13. An improved process for the synthesis of VPI-5 molecular sieve

    Indian Academy of Sciences (India)

    N Venkatathri

    2003-04-01

    VPI-5 was synthesized with lesser time duration. The synthesized sample was characterized by XRD, SEM, FT-IR, TG/DTA, 27Al and 31P MASNMR techniques, which shows that the synthesized sample was highly crystalline. Carbon and nitrogen analyses reveal that the sample contains no template molecules, however, TG/DTA analysis shows the presence of physisorbed template molecules. MASNMR results show the presence of three different types of aluminium and phosphorous. Two of them were present as in tetrahedral and the remaining one is present in octahedral environment.

  14. A study of the thermal activation of synthetic zeolites (molecular sieve) for gas-solid chromatography

    International Nuclear Information System (INIS)

    The thermal activation of synthetic zeolites from two sources has been investigated with reference to the adsorption chromatography of inorganic gases. It was found that the heats of adsorption for oxygen and carbon monoxide increased with activation temperature. Limits of detection for oxygen in argon and conversely argon in oxygen were determined as well as the chromatographic stability of the activated zeolite. The practical implications and importance of the results are discussed and the application to the analysis of fast reactor blanket gas is mentioned. An explanation is proposed for the adsorption behaviour of these activated materials, based on an electrostatic mechanism, and this has suggested a reason for the separation characteristics of oxygen and argon on polar zeolites. Further work is identified including the investigation of energy states of the oxygen molecule adsorbed on activated zeolite by means of ultra-violet photoelectron spectroscopy. (author)

  15. ADSORPTION BEHAVIOUR OF n-PARAFFINS CONTAINED IN NAPHTHA ON THE BED WITH BINDERLESS 5A MOLECULAR SIEVE%石脑油中正构烷烃在无黏结剂5A分子筛床层中的吸附行为研究

    Institute of Scientific and Technical Information of China (English)

    孙辉; 沈本贤; 焦鑫

    2011-01-01

    在固定床吸附分离实验装置上对比研究石脑油中正构烷烃在无黏结剂和有黏结剂5A分子筛床层中的吸附行为.结果表明,随着碳数的增加,各正构烷烃穿透床层的时间增加.与有黏结剂5A分子筛床层相比,无黏结剂5A分子筛床层具有更高的正构烷烃吸附容量,床层穿透时的油筛比(原料油与分子筛质量比)更大.在吸附温度300℃、石脑油进料空速90 h-1的条件下,无黏结剂5A分子筛对石脑油中正构烷烃的动态吸附容量较有黏结剂5A分子筛高34.5%.正构烷烃在无黏结剂5A分子筛床层中的传质段长度小于有黏结剂5A分子筛床层,无黏结剂5A分子筛床层的有效利用率更高.%Adsorption of n-paraffins contained in naphtha on 5A molecular sieve pellets with/without binder was studied on a fixed bed adsorption device. The results indicated that the adsorption breakthrough times of various n-paraffins increased with the increase of n-paraffins' carbon number. As compared with molecular sieve with binder, the adsorption bed of binderless 5A molecular sieve showed higher adsorption capacities for n-paraffins; at an adsorption temperature of 300 ℃ and a space velocity of 90 h-1, the dynamic adsorption capacity of binderless 5A molecular sieve was 34.5 % higher than that of molecular sieve with binder,which indicated that more naphtha feed could be processed or less molecular sieve pellets should be packed. Furthermore,the mass-transfer zone of bed with binderless 5A molecular sieve was shorter, which suggested that the effective using rate of this adsorption bed was higher.

  16. Energy-efficient hydrogen separation by AB-type ladder-polymer molecular sieves

    KAUST Repository

    Ghanem, Bader

    2014-07-19

    The synthesis, microstructures, and exceptional gas transport properties of two new soluble ladder polymers, polymers of intrinsic microporosity (TPIM-1 and TPIM-2) containing triptycene moieties substituted with branched isopropyl and linear propyl chains at the 9,10-bridgeheads were reported. The precursor A-B monomers were modified with an o -difluoride functionality for enhanced activation for nucleophilic aromatic substitution. In a Schlenk tube, a mixture of the A-B monomer, 18-crown-6, anhydrous DMF and anhydrous potassium carbonate was stirred at 155 °C under nitrogen atmosphere for 20 min followed by the addition of toluene. The reaction was continued for another 45 min and more toluene was added. After another 45 min the reaction mixture was cooled to room temperature and poured into methanol. Slow evaporation of filtered, dilute 3-5 wt% chloroform solutions from a leveled glass plate yielded isotropic polymer films. Dry membranes were soaked in methanol for 24 h, air-dried, and then heated at 120°C for 24 h under high vacuum to remove any traces of residual solvent. TPIM-1 exhibits simultaneous boosts in permeability and selectivity, which highlights the significant potential of an isopropyl-substituted triptycene moiety as a contortion center for ladder PIMs.

  17. Catalytic degradation of Acid Orange 7 by manganese oxide octahedral molecular sieves with peroxymonosulfate under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Lian; Sun, Binzhe; Wei, Mingyu; Luo, Shilu; Pan, Fei; Xu, Aihua [School of Environmental Engineering, Wuhan Textile University, Wuhan 430073 (China); Li, Xiaoxia, E-mail: lixxwh@163.com [School of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430073 (China)

    2015-03-21

    Highlights: • OMS-2/PMS/Vis system could efficiently catalyze the degradation of organic dyes. • The system showed much higher activity than that of OMS-2/PMS and OMS-2/Vis. • The OMS-2 catalyst exhibited stable performance for multiple runs. • Sulfate radicals were suggested to be the major reactive species in the system. • The radicals production might involve the redox cycle of Mn(IV)/Mn(III) and Mn(III)/Mn(II). - Abstract: In this paper, the photodegradation of Acid Orange 7 (AO7) in aqueous solutions with peroxymonosulfate (PMS) was studied with manganese oxide octahedral molecular sieves (OMS-2) as the catalyst. The activities of different systems including OMS-2 under visible light irradiation (OMS-2/Vis), OMS-2/PMS and OMS-2/PMS/Vis were evaluated. It was found that the efficiency of OMS-2/PMS was much higher than that of OMS-2/Vis and could be further enhanced by visible light irradiation. The catalyst also exhibited stable performance for multiple runs. Results from ESR and XPS analyses suggested that the highly catalytic activity of the OMS-2/PMS/Vis system possible involved the activation of PMS to sulfate radicals meditated by the redox pair of Mn(IV)/Mn(III) and Mn(III)/Mn(II), while in the OMS-2/PMS system, only the redox reaction between Mn(IV)/Mn(III) occurred. Several operational parameters, such as dye concentration, catalyst load, PMS concentration and solution pH, affected the degradation of AO7.

  18. A Cu/Al-MCM-41 mesoporous molecular sieve: application in the abatement of no in exhaust gases

    Directory of Open Access Journals (Sweden)

    M. S. Batista

    2005-09-01

    Full Text Available Propane oxidation and reduction of NO to N2 with propane under oxidative conditions on a Cu-Al-MCM-41 mesoporous molecular sieve and Cu-ZSM-5 zeolites were studied. Both types of catalysts were prepared by ion exchange in aqueous solutions of copper acetate and characterised by X-ray diffraction (XRD, nitrogen sorption measurement, diffuse reflectance ultra-violet spectroscopy (DRS-UV, diffuse reflectance infra-red Fourier transform spectroscopy (DRIFTS of the adsorption of CO on Cu+ and temperature-programmed reduction with hydrogen (H2-TPR. The NO reduction was performed between 200 and 500 ºC using a GHSV = 42,000 h-1. H2-TPR data showed that in the prepared Cu-Al-MCM-41 all the Cu atoms are on the surface of the mesopores as highly dispersed CuO, which results in a decrease in specific surface area and in mesopore volume. H2-TPR together with DRIFTS data provided evidence that in Cu/ZSM-5 catalysts, Cu atoms are found as two different Cu2+ cations: Cualpha2+ and Cubeta2+, which are located on charge compensation sites, and their thermo-redox properties were different from those of Cu atoms in Cu-Al-MCM-41. The specific activity of the Cu2+ exchangeable cations in Cu-ZSM-5, irrespective of their nature, was much greater than that of the Cu2+ in Cu-Al-MCM-41, where they are found as CuO.

  19. Comparative studies of Zr-based MCM-41 and MCM-48 mesoporous molecular sieves: Synthesis and physicochemical properties

    International Nuclear Information System (INIS)

    Two surfactant-templated synthetic routes are developed for the preparation of new types of mesoporous molecular sieves, Zr-MCM-41 and Zr-MCM-48, using different Si sources but keeping the same zirconium precursor (zirconium-n-propoxide). When fumed silica was used as Si precursor, a Zr-MCM-48 material of cubic structure was formed with a surface area of 654.8 m2/g and an unimodal pore diameter distribution. It shows low stability: after calcination at 600 deg. C, the ordered structure was transformed into a relatively disordered worm-like mesostructure with many defects and silanol groups. The use of tetraethyl orthosilicate as Si source led to the formation of a Zr-MCM-41 mesoporous solid, which had good thermal stability and a highly ordered hexagonal arrangement, with a surface area 677.9 m2/g and an uniform pore diameter distribution. Fourier transform infrared (FT-IR) characterization and 29Si NMR analysis confirm that zirconium ions indeed incorporated into the framework of the solid. The in situ FT-IR spectroscopy of pyridine adsorption reveals that both, Lewis and Broensted acid sites, were formed on the surface of these mesoporous materials. The strength and number of the Broensted acid sites of the Zr-MCM-48 solid were greater than those of the Zr-MCM-41, due to a lower degree of condensation reaction during the synthesis that led to more structural defects in the framework and more silanol groups stretching from the solid surface

  20. Catalytic degradation of Acid Orange 7 by manganese oxide octahedral molecular sieves with peroxymonosulfate under visible light irradiation

    International Nuclear Information System (INIS)

    Highlights: • OMS-2/PMS/Vis system could efficiently catalyze the degradation of organic dyes. • The system showed much higher activity than that of OMS-2/PMS and OMS-2/Vis. • The OMS-2 catalyst exhibited stable performance for multiple runs. • Sulfate radicals were suggested to be the major reactive species in the system. • The radicals production might involve the redox cycle of Mn(IV)/Mn(III) and Mn(III)/Mn(II). - Abstract: In this paper, the photodegradation of Acid Orange 7 (AO7) in aqueous solutions with peroxymonosulfate (PMS) was studied with manganese oxide octahedral molecular sieves (OMS-2) as the catalyst. The activities of different systems including OMS-2 under visible light irradiation (OMS-2/Vis), OMS-2/PMS and OMS-2/PMS/Vis were evaluated. It was found that the efficiency of OMS-2/PMS was much higher than that of OMS-2/Vis and could be further enhanced by visible light irradiation. The catalyst also exhibited stable performance for multiple runs. Results from ESR and XPS analyses suggested that the highly catalytic activity of the OMS-2/PMS/Vis system possible involved the activation of PMS to sulfate radicals meditated by the redox pair of Mn(IV)/Mn(III) and Mn(III)/Mn(II), while in the OMS-2/PMS system, only the redox reaction between Mn(IV)/Mn(III) occurred. Several operational parameters, such as dye concentration, catalyst load, PMS concentration and solution pH, affected the degradation of AO7

  1. Current Understanding of Cu-Exchanged Chabazite Molecular Sieves for Use as Commercial Diesel Engine DeNOx Catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Feng; Kwak, Ja Hun; Szanyi, Janos; Peden, Charles HF

    2013-11-03

    Selective catalytic reduction (SCR) of NOx with ammonia using metal-exchanged molecular sieves with a chabazite (CHA) structure has recently been commercialized on diesel vehicles. One of the commercialized catalysts, i.e., Cu-SSZ-13, has received much attention for both practical and fundamental studies. For the latter, the particularly well-defined structure of this zeolite is allowing long-standing issues of the catalytically active site for SCR in metal-exchanged zeolites to be addressed. In this review, recent progress is summarized with a focus on two areas. First, the technical significance of Cu-SSZ-13 as compared to other Cu-ion exchanged zeolites (e.g., Cu-ZSM-5 and Cu-beta) is highlighted. Specifically, the much enhanced hydrothermal stability for Cu-SSZ-13 compared to other zeolite catalysts is addressed via performance measurements and catalyst characterization using several techniques. The enhanced stability of Cu-SSZ-13 is rationalized in terms of the unique small pore structure of this zeolite catalyst. Second, the fundamentals of the catalytically active center; i.e., the chemical nature and locations within the SSZ-13 framework are presented with an emphasis on understanding structure-function relationships. For the SCR reaction, traditional kinetic studies are complicated by intra-particle diffusion limitations. However, a major side reaction, nonselective ammonia oxidation by oxygen, does not suffer from mass-transfer limitations at relatively low temperatures due to significantly lower reaction rates. This allows structure-function relationships that are rather well understood in terms of Cu ion locations and redox properties. Finally, some aspects of the SCR reaction mechanism are addressed on the basis of in-situ spectroscopic studies.

  2. LIQUID ADSORPTION KINETICS OF n-PARAFFINS IN NAPHTHA ON 5A MOLECULAR SIEVE%石脑油中正构烷烃在5A分子筛上液相吸附动力学特性

    Institute of Scientific and Technical Information of China (English)

    曹君; 沈本贤; 刘纪昌

    2012-01-01

    设计双阀门液相吸附动力学测定装置测定正构烷烃在5A分子筛上的液相吸附动力学数据,分别考察吸附温度、正构烷烃碳数以及正构烷烃初始浓度对石脑油中正构烷烃在5A分子筛上吸附速率的影响.结果表明:随着吸附温度和正构烷烃初始浓度的增加,正构烷烃在分子筛上的吸附速率变快;而随着正构烷烃碳数的变化,正构烷烃在分子筛上的吸附速率变化不明显.分别以异辛烷、甲基环己烷和甲苯为溶剂考察石脑油中不同非正构烷烃组分对正构烷烃在5A分子筛上吸附特性的影响.结果表明,石脑油中不同非正构烃类对正构烷烃在5A分子筛上吸附速率影响从大到小的顺序为:芳香烃类>环烷烃类>异构烃类.采用Arrhenius公式对实验数据拟合的结果表明,以芳香族化合物为溶剂时正构烷烃在5A分子筛上的扩散阻力最大.%The kinetics data for the liquid adsorption of n-paraffins on 5A molecular sieve was determined by a self-designed double-valve apparatus, and the influences of adsorption temperature, carbon number and initial concentration of n-paraffins on the liquid adsorption kinetics of n-paraffins on 5A molecular sieve were studied. Results showed that the adsorption rate of n-paraffin on 5A molecular sieve increased with the increase of adsorption temperature and initial n-paraffin concentration. The effect of n-paraffin carbon number on the adsorption rate was not significant. Furthermore, the influence of various non-normal paraffin components in naphtha, such as iso-octane,methyl cyclohexane and toluene, on the liquid adsorption kinetics of w-paraffins on 5A molecular sieve was investigated as well. Test results indicated that the influence of non-normal paraffin components on the adsorption rate of n-paraffins was as follows :aromatics>cycloparaffins >iso-paraffins. Results of Arrhenius formula for data fitting showed that the maximum diffusion resistance of

  3. Mesoporous molecular sieve catalysts

    OpenAIRE

    Højholt, Karen Thrane; Nielsen, Michael Brorson; Fehrmann, Rasmus

    2011-01-01

    Denne afhandling omhandler en specifik klasse af molekylesier, nemlig zeolitter. Zeolitter, der er en klasse af krystallinske aluminosilikater, er kendetegnet ved, at deres krystalstruktur indeholder kanaler og hulrum i samme størrelsesorden som små molekyler. I dette projekt er zeolitter blevet modificeret til brug i udvalgte katalytiske reaktioner, hvorved der også er opnået en dybere forståelse af reaktionerne. Zeolitter er hovedsageligt blevet modificeret med hensyn til porøsitet. Desuden...

  4. Evaluation of INL Supplied MOOSE/OSPREY Model: Modeling Water Adsorption on Type 3A Molecular Sieve

    Energy Technology Data Exchange (ETDEWEB)

    Pompilio, L. M. [Syracuse University; DePaoli, D. W. [ORNL; Spencer, B. B. [ORNL

    2014-08-29

    The purpose of this study was to evaluate Idaho National Lab’s Multiphysics Object-Oriented Simulation Environment (MOOSE) software in modeling the adsorption of water onto type 3A molecular sieve (3AMS). MOOSE can be thought-of as a computing framework within which applications modeling specific coupled-phenomena can be developed and run. The application titled Off-gas SeParation and REcoverY (OSPREY) has been developed to model gas sorption in packed columns. The sorbate breakthrough curve calculated by MOOSE/OSPREY was compared to results previously obtained in the deep bed hydration tests conducted at Oak Ridge National Laboratory. The coding framework permits selection of various options, when they exist, for modeling a process. For example, the OSPREY module includes options to model the adsorption equilibrium with a Langmuir model or a generalized statistical thermodynamic adsorption (GSTA) model. The vapor solid equilibria and the operating conditions of the process (e.g., gas phase concentration) are required to calculate the concentration gradient driving the mass transfer between phases. Both the Langmuir and GSTA models were tested in this evaluation. Input variables were either known from experimental conditions, or were available (e.g., density) or were estimated (e.g., thermal conductivity of sorbent) from the literature. Variables were considered independent of time, i.e., rather than having a mass transfer coefficient that varied with time or position in the bed, the parameter was set to remain constant. The calculated results did not coincide with data from laboratory tests. The model accurately estimated the number of bed volumes processed for the given operating parameters, but breakthrough times were not accurately predicted, varying 50% or more from the data. The shape of the breakthrough curves also differed from the experimental data, indicating a much wider sorption band. Model modifications are needed to improve its utility and

  5. ZSM-5-SBA-15复合分子筛的制备%Preparation of ZSM-5-SBA-15 Composite Molecular Sieves

    Institute of Scientific and Technical Information of China (English)

    刘鹏; 沈健

    2015-01-01

    The micro-mesoporous composite molecular sieves of ZSM-5–SBA-15 were synthesized via a post synthesis. The influences of mass ratio of ZSM-5/SBA-15, crystallization time, acid content and calcination temperature on the preparation of the composite molecular sieves were investigated. The ZSM-5–SBA-15 prepared at the mass ratio of ZSM-5/SBA-15 of 0.2, crystallization time of 18 h, acid content of 20 mL and calcination temperature of 550 ℃ has a conversion rate of methanol of 94.93%and a selectivity of para-xylene of 45.46%. The acidity on the surface of ZSM-5 is reduced by mesoporous molecular sieve of nonvalent SBA-15, thus improving the selectivity of para-xylene.%采用后合成法合成了 ZSM-5–SBA-15微介孔复合分子筛,考察了 m(ZSM-5)/m(SBA-15)、晶化时间、盐酸量、焙烧温度对烷基化催化性能的影响。在 m(ZSM-5)/m(SBA-15)=0.2,晶化时间为18 h,盐酸量为20 mL,焙烧温度为550℃条件下,合成的复合分子筛催化剂的甲醇转化率为94.93%,对二甲苯选择性为45.46%。惰性 SBA-15介孔分子筛抑制了 ZSM-5外表面酸性,提高了对二甲苯的选择性。

  6. 钛硅分子筛催化环己酮氨肟化反应动力学%Kinetics of Cyclohexanone Ammoximation over Titanium Silicate Molecular Sieves

    Institute of Scientific and Technical Information of China (English)

    李永祥; 吴巍; 闵恩泽

    2005-01-01

    An intrinsic kinetics of cyclohexanone ammoximation in the liquid phase over titanium silicate molecular sieves is investigated in an isothermal slurry reactor at different initial reactant concentrations, catalyst loading,and reaction temperature. The rate equations are developed by analyzing data of kinetic measurements. More than 10 side reactions were found. H2O2 decomposition reaction must be considered and other side reactions can be neglected in the kinetic modeling. The predicted values of reaction rates based on the kinetic models are almost consistent with experimental ones. The models have guidance to the selection of reactor types and they are useful to the design and operation of reactor used.

  7. Synthesis of 4A Molecular Sieves from Poor Quality Coal Gangue%劣质煤矸石合成4A沸石分子筛

    Institute of Scientific and Technical Information of China (English)

    孔德顺; 连明磊; 范佳鑫; 李琳

    2013-01-01

    In order to synthesize 4A molecular sieves from poor quality high iron and silica concentrations coal gangue,the gangue was calcined at 350 ℃ for 2 h,then the hydrochloric acid whose concentration was 20% was added into the metakaolin overdose in 10% and leached at 90 ℃ for 2 h,the iron leaching ratio was 95.1%,the alumina leaching ratio was 10% of the total; the removed iron gangue was calcined at 750 ℃ for 2 h,the carbon and other organic matter were removed and the kaolin transformed into amorphous metakaolin; the sodium hydroxide was added to the 750 ℃ calcined gangue powder with the ratio m(gangue) ∶ m(sodium hydroxide) =1 ∶ 1,then the mixture was calcined at 400 ℃ for 2 h,quartz and other matters turned into soluble sodium silicate and sodium aluminosilicate,so the high activity raw material were obtained,then the synthesis system of 4A molecular sieves was formed by n(SiO2)/n(Al2O3)=2.0,n(Na2O)/n(SiO2)=1.7and n(H2O)/n(Na2O)=45,the system was aging at 40 ℃ for 2 h,crystallization by hydrotherrnal method at 95 ℃ for 4 h,the crystal products were characterized by XRD,SEM and other method,the results showed that the products were pure 4A molecular sieves with complete crystal form,the average particle size was at about 1 μm,the Ca2+ exchange capacity was 296 mg CaCO3/g dry zeolite.%为了利用高铁高砂型劣质煤矸石来合成4A沸石分子筛,先将该煤矸石在350℃煅烧2h,然后加入过量10%的浓度为20%的盐酸,在90℃的条件下酸浸3h,除铁率为95.1%,铝元素浸出率为总铝含量的1 0%;将除铁后的煤矸石粉在750℃煅烧2h后,煤矸石中的炭等有机质被除去、高岭石转变为无定形态的偏高岭石;然后向该750 ℃煤矸石煅烧粉中按照m(煤矸石)∶m(氢氧化钠)=1∶1的比例加入氢氧化钠,混匀后在400℃恒温2h,煅烧粉中的石英等成分转变为可溶于水的硅酸钠和硅铝酸钠,因此获得了高活性的原料;合成4A沸石分子筛

  8. Efficient Improving the Activity and Enantioselectivity of Candida rugosa Lipase for the Resolution of Naproxen by Enzyme Immobilization on MCM-41 Mesoporous Molecular Sieve

    Directory of Open Access Journals (Sweden)

    Ying Chen

    2015-09-01

    Full Text Available Lipase from Candida rogusa was immobilized on MCM-41 mesoporous molecular sieves in a trapped aqueous-organic biphase system for the resolution of racemic naproxen methyl ester. It was interesting that the activity and enantioselectivity of the immobilized lipase were improved significantly relative to the free enzyme. The proportion of water (ml/support (g has a dramatic influence on the activity and enantioselectivity of lipase immobilized onto MCM-41 molecular sieves. It was also found that the activity of immobilized lipase was more sensitive to pH value and temperature than the free one. Higher pH value will increase the activity but decrease the enantioselectivity of the immobilized lipase. The enantioselectivity of the immobilized lipase was not altered significantly within the range of tested temperature. The immobilized lipase can be reused for at least 8 batches without significant lose of activity with the aid of methanotrophic bacteria to eliminate the methanol produced during the resolution process.

  9. Effect of the Si/Ce molar ratio on the textural properties of rare earth element cerium incorporated mesoporous molecular sieves obtained room temperature

    International Nuclear Information System (INIS)

    Rare earth Ce-incorporated MCM-41 mesoporous molecular sieves (CeMCM-41) were synthesized via a direct and nonhydrothermal method at room temperature from sodium silicate and ammonium cerium (IV) nitrate as raw materials. Cetyltrimethyl ammonium bromide (CTAB) was used as a template. The resultant samples were characterized by means of powder X-ray diffraction (XRD), transmission electron microscope (TEM), Fourier transform infrared spectroscopy (FT-IR), diffuse reflectance ultraviolet-visible spectroscopy (UV-vis) and N2 physical adsorption, respectively. The effect of the Si/Ce molar ratio on the crystalline structure and textural properties of CeMCM-41 was also investigated. The experimental results show that ordered CeMCM-41 mesoporous molecular sieves were successfully synthesized at room temperature and the resultant mesoporous materials have specific surface areas in the range of 594-1369 m2/g and average pore sizes in the range of ca. 2.5-2.8 nm. It has been found that the structural properties are strongly related to the amounts of cerium incorporation. When the cerium content increased in the samples, the intensity of the peak (1 0 0) was gradually reduced, and the surface area and structural regularity were diminished.

  10. Low temperature VOC combustion over manganese, Cobalt and Zinc ALPO(4) Molecular sieves. Semi-annual, March 1, 1996 - Aug. 31, 1996

    Energy Technology Data Exchange (ETDEWEB)

    Das, K.; Sheehan, D.G.; Szostak, R. [USDOE Pittsburgh Energy Technology Center, PA (United States)

    1996-12-31

    A functional fixed bed continuous flow catalytic reactor was constructed for conducting experiments on the catalytic destruction of VOCs using cobalt and manganese containing aluminophosphate catalysts (MeAPOs). The reactor was also interfaced to a Gas Chromatograph in order to facilitate on line product analysis. As preliminary catalytic experiments, a cobalt exchanged form of large pore zeolite Y was used as a reference catalyst for the oxidation of methylene chloride (CH{sub 2}Cl{sub 2}). At 350{degrees}C, the catalyst was effective in partial conversion of this feed stream of VOC to CO{sub 2}. Optimization of reaction conditions are currently underway in order to obtain higher conversion levels. The effect of variations in reaction conditions such as reactant flow rate, reaction temperature and catalyst compositions are currently been investigated. In the next phase of this project, the Co-exchanged Y zeolite will be substituted by the MeAPOs catalysts and the reactivities of the latter will be assessed. The potential of the MeAPOs to function as oxidation catalysts was evaluated in the liquid phase conversion of phenol to hydroquinone and catechol. The percentage conversion and product yield were significant and varied depending on the metal type and content of the molecular sieve framework. Conversion levels were also dependent on molecular sieve pore dimensions as the medium pore MeAPO-11 was more active than the larger pore MeAPO-5 or MeAPO-36.

  11. Molecular sieve as an economical route for the removal of hydrogen sulfide (H/sub 2/S) and tetrahydrothiophene(THT) from natural gas for fuel cell applications

    International Nuclear Information System (INIS)

    The removal of hydrogen sulfide (H/sub 2/S) and tetrahydrothiophene (THT) from the natural gas has been studied by employing two kinds of sorbents, i. e., compounds of sulfur-absorbing and sulfur-adsorbing materials. For the removal of sulfur compounds, a system was designed, established and operated for 2000 hours. Determination of the life-cycle assessment and feasibility of material's effectiveness were also carried out. The same experiment was repeated by using a substitute (molecular sieve) and the treated gas coming out of the cleaning system was examined every 4-hour-run time by Drager gas detector pump (DGDP) for the presence of H/sub 2/S and THT. The results were very encouraging for this material. The molecular sieve is found highly economical as a single material with a simple design when compared with the set of sorbents tried earlier. The sulfur-free natural gas is required as feedstock for the production of hydrogen gas which will be consumed by the proton exchange membrane fuel cells for smooth functioning, keeping in view the high efficiency of the system. (author)

  12. A New Class of Octahedral Molecular Sieve Materials for the Selective Removal and Sequestration of {sup 90}Sr{sup 2+}

    Energy Technology Data Exchange (ETDEWEB)

    NYMAN,MAY D.; NENOFF,TINA M.; TRIPATHI,AKHILESH; PARISE,JOHN B.; MAXWELL,ROBERT S.; HARRISON,WILLIAM T.A.

    2000-07-14

    The structure of Na{sub 16}Nb{sub 12.8}Ti{sub 3.2}O{sub 44.8}(OH){sub 3.2} {center_dot} 8H{sub 2}O, a member of a new family of Sandia Octahedral Molecular Sieves (SOMS) having a Nb/Na/M{sup IV} (M= Ti, Zr) oxide framework and exchangeable Na and water in open channels, was determined from Synchrotron X-ray data. The SOMS phases are isostructural with variable M{sup IV}:Nb(1:50--1:4) ratios. The SOMS are extremely selective for sorption of divalent cations, particularly Sr{sup 2+}. The ion-exchanged SOMS undergo direct thermal conversion to a perovskite-type phase, indicating this is a promising new method for removal and sequestration of radioactive Sr-90 from mixed nuclear wastes.

  13. Metal cation sensing material based on the assembly of meso-terakis(4-N,N,N-trimethylamiophenyl) porphyrin and mesoporous molecular sieve MCM-41

    Institute of Scientific and Technical Information of China (English)

    ZHANG Huidong; SUN Yinghui; ZHANG Ping; YE Kaiqi; ZHANG Jingying; WANG Yue

    2005-01-01

    The metal cation sensing material was prepared by entrapment of a water-soluble porphyrin compound, mesoterakis(4-N,N,N-trimethylamiophenyl) porphyrin (TTMAPP), in mesoporous molecular sieve MCM-41. The powder X-ray diffraction (XRD) spectra results demonstrated that after the introduction of TTMAPP, the ordered channel arrangement of MCM-41 remained. The assembly material, TTMAPP/MCM-41, exhibited a typical absorption feature of porphyrin compound. Emission spectrum study revealed that the introduction of zinc (II) cation resulted in the formation of a new emission peak at 600 nm for TTMAPP/MCM-41, while the presence of copper (II) cation at low concentration led to that the luminescent intensity of TTMAPP/MCM-41 was obviously reduced by 68.42%. The experiment results demonstrated that TTMAPP/MCM-41 is a cation sensing materials with good performance.

  14. Analysis on Properties and Test Methods of New Molecular Sieve Material——Standard of Molecular Sieve 4A%浅析新型分子筛材料的性能及检验方法——4A分子筛的标准化

    Institute of Scientific and Technical Information of China (English)

    朱琳; 王鹏飞; 邓琦; 顾艳

    2011-01-01

    As a new material,molecular sieve 4A has excellent properties of adsorption,separation,and dispersion.It is widely used in chemical industry,paint industry,automotive industry and modern medicine,etc.The new standard,HG/T 2524-2010 molecular sieve 4A ,may cause confusion sometimes,since it is used in many fields.This paper introduces some new information of the standard including the main technical performance and the test methods,and may help users to operate properly.%4A分子筛作为一种新型材料,具有很好的吸附、分离、分散等性能,广泛应用于化工、涂料、日化、汽车及现代医学等领域.由于涉及领域较多,新修订的HG/T 2524-2010《4A分子筛》标准在使用过程中可能会遇到一些问题.本文对该标准进行了解读与介绍,包括主要技术性能和检验方法,可以帮助各领域标准应用者正确运用标准,以达到预期目的.

  15. Carbon Nanotube Based Molecular Electronics

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1998-01-01

    Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

  16. Short-range interactions between surfactants, silica species and EDTA4- salt during self-assembly of siliceous mesoporous molecular sieve: A UV Raman study

    Science.gov (United States)

    Song, Jiayin; Liu, Liping; Li, Peng; Xiong, Guang

    2012-11-01

    The effects of surfactants, counterions and additive salts on the formation of siliceous mesoporous molecular sieves during self-assembly process were investigated by UV Raman spectroscopy, X-ray diffraction (XRD) and transmission electron microscopy (TEM) techniques. The surfactant molecules experience the rearrangement after adding the silica species and adjusting the pH value. The obvious change of the Raman bands related to the surfactants supports a cooperative interaction between surfactant and inorganic species during self-assembly process. The addition of EDTANa4 to the system induces the interaction between the COO- groups of EDTA4- and silanol groups of silica and a strong interaction between the EDTA4- and the N+(CH3)3 groups of the surfactant. The above interactions may be the main reason for the salt effect. The new information from the change of the chemical bonds allows for a further analysis to the interactions of different salts between surfactants and silica species at molecular level.

  17. Short-range interactions between surfactants, silica species and EDTA⁴- salt during self-assembly of siliceous mesoporous molecular sieve: a UV Raman study.

    Science.gov (United States)

    Song, Jiayin; Liu, Liping; Li, Peng; Xiong, Guang

    2012-11-01

    The effects of surfactants, counterions and additive salts on the formation of siliceous mesoporous molecular sieves during self-assembly process were investigated by UV Raman spectroscopy, X-ray diffraction (XRD) and transmission electron microscopy (TEM) techniques. The surfactant molecules experience the rearrangement after adding the silica species and adjusting the pH value. The obvious change of the Raman bands related to the surfactants supports a cooperative interaction between surfactant and inorganic species during self-assembly process. The addition of EDTANa(4) to the system induces the interaction between the COO(-) groups of EDTA(4-) and silanol groups of silica and a strong interaction between the EDTA(4-) and the N(+)(CH(3))(3) groups of the surfactant. The above interactions may be the main reason for the salt effect. The new information from the change of the chemical bonds allows for a further analysis to the interactions of different salts between surfactants and silica species at molecular level. PMID:22858609

  18. Crosslinkable mixed matrix membranes with surface modified molecular sieves for natural gas purification: II. Performance characterization under contaminated feed conditions

    KAUST Repository

    Ward, Jason K.

    2011-07-01

    Mixed matrix membranes (MMMs) composed of the crosslinkable polyimide PDMC and surface modified (SM) SSZ-13 have recently been shown to enhance carbon dioxide permeability and carbon dioxide/methane selectivity versus neat PDMC films by as much as 47% and 13%, respectively (Part I). The previous film characterization, however, was performed using ideal, clean mixed gas feeds. In this paper, PDMC/SSZ-13 MMMs are further characterized using more realistic mixed gases containing low concentrations (500 or 1000. ppm) of toluene as a model contaminant. Mixed matrix membranes are shown to outperform pure PDMC films in the presence of toluene with 43% greater carbon dioxide permeability and 12% greater carbon dioxide/selectivity at 35 °C and 700 psia feed pressure. These results suggest that MMMs-in addition to exhibiting enhanced transport properties-may mitigate performance degradation due to antiplasticization effects. Moreover, the analyses presented here show that the reduction in separation performance by trace contaminant-accelerated physical aging can be suppressed greatly with MMMs. © 2011 Elsevier B.V.

  19. Towards operando characterisation by powder diffraction techniques of molecular sieves; Vers la caracterisation operando de tamis moleculaires par diffraction par les poudres

    Energy Technology Data Exchange (ETDEWEB)

    Pichon, C.; Palancher, H. [Institut Francais du Petrole, 69 - Vernaison (France); Palancher, H.; Hodeau, J.L.; Berar, J.F. [Laboratoire de Cristallographie (CNRS), BP 38 - Grenoble (France); Berar, J.F. [D2AM- CRG francaise (ESRF), 38 - Grenoble (France)

    2005-07-01

    Working molecular sieves imply numerous and various atoms and for their characterisation we need chemical selective probes. Thus they can be studied either by neutron powder diffraction or by anomalous X-ray powder diffraction techniques to extract structural information. We will illustrate the complementarities of these methods in the analysis of two different chemical processes on X-type zeolite. In the first case, a fully exchanged barium X-type zeolite was, firstly, characterised by neutron powder diffraction after an ex situ preparation step. During the preparation step, the sample was saturated with a mixture of heavy water and deuterated para-xylene. The selectivity of neutron diffraction for light elements allows the precise location of both water and xylene molecules. In the second example, an X-type zeolite exchanged by both strontium and rubidium cations was studied during the dehydration process. The in situ structural characterisation was performed by recording, for each state of the zeolite (hydrated, dehydrated), three X-ray powder patterns. Two of them were measured at an energy close to the absorption edge of each compensating cation (Sr{sup 2+} and Rb{sup +}) and one far from both absorption edges. The chemical selectivity of resonant diffraction allows an accurate determination of the distribution of compensating cations (location, distribution and mobility) during the dehydration process. Finally a comparison of some specificities and limitations of both methods are summarized. (authors)

  20. A 129Xe nuclear magnetic resonance study on xenon trapped in fully dehydrated mesoporous silica and molecular sieves 5A and 13X under atmospheric pressure

    International Nuclear Information System (INIS)

    129Xe nuclear magnetic resonance (NMR) spectra of naturally abundant xenon trapped in fully dehydrated mesoporous materials with pore diameters of 2 nm or less were observed under atmospheric pressure in the temperature range of 168-373 K. The diameters of the three porous materials considered in this study were about 0.5, 1, and 2 nm for the molecular sieves 5A and 13X and synthesized mesoporous silica, respectively. The samples were fully dehydrated using an ultrahigh-vacuum system, and xenon gas was introduced into a precooled sample at 168 K, slightly above its boiling point. The 129Xe NMR spectra were observed while increasing the temperature, and the 129Xe shift, linewidth, and area intensity were observed at each temperature for the three samples under atmospheric pressure. The behaviors of xenon atoms in small pores observed in equilibrium states can provide important information on the relationship between the pore structure and the 129Xe chemical shift, linewidth, and signal intensity. (author)

  1. Application of computational fluid dynamics for the simulation of cryogenic molecular sieve bed absorber of hydrogen isotopes recovery system for Indian LLCB-TBM

    International Nuclear Information System (INIS)

    One of the most challenging tasks in the design of the fuel cycle system lies in the effective design of Tritium Extraction System (TES) which involves proper extraction and purification of tritium in the fuel cycle of the fusion reactor. Indian Lead Lithium cooled Ceramic Breeder Test Blanket Module (LLCB-TBM) would extract hydrogen isotopes through Cryogenic Molecular Sieve Bed (CMSB) adsorber system. A prototype Hydrogen Isotopes Recovery System (HIRS) is being developed to validate the concepts for tritium extraction by adsorption mass transfer mechanism. In this study, a design model has been developed and analyzed to simulate the adsorption mass transfer kinetics in a fixed bed adsorption column. The simulation leads primarily to effective design of HIRS, which is a state-of-the-art technology. The paper describes the process simulation approach and the results of Computational Fluid Dynamics (CFD) analysis. The effects of different operating conditions are studied to investigate their influence on the hydrogen isotopes adsorption capacity. The results of the present simulation study would be used to understand the best optimized transport phenomenon before realizing the TES as a system for LLCB-TBM. (authors)

  2. Lacunar fractal photon sieves

    OpenAIRE

    Gimenez, Fernando; Furlan, Walter D.; Monsoriu, Juan A.

    2007-01-01

    We present a new family of diffractive lenses whose structure is based on the combination of two concepts: photon sieve and fractal zone plates with variable lacunarity. The focusing properties of different members of this family are examined. It is shown that the sieves provide a smoothing effect on the higher order foci of a conventional lacunar fractal zone plate. However, the characteristic self-similar axial response of the fractal zone plates is always preserved.

  3. Dynamical Sieve of Eratosthenes

    OpenAIRE

    Mateos, Luis A.

    2012-01-01

    In this document, prime numbers are related as functions over time, mimicking the Sieve of Eratosthenes. For this purpose, the mathematical representation is a uni-dimentional time line depicting the number line for positive natural numbers N, where each number n represents a time t. In the same way as the Eratosthenes' sieve, which iteratively mark as composite the multiples of each prime, starting at each prime. This dynamical prime number function P(s) zero-cross all composite numbers depa...

  4. 129Xe NMR of xenon adsorbed on the molecular sieves AlPO 4-11 and SAPO-11. Chemical shift anisotropy related to the asymmetry of the adsorption zones

    Science.gov (United States)

    Springuel-Huet, M. A.; Fraissard, J.

    1989-01-01

    The form of the 129Xe NMR signal of xenon adsorbed at low concentration on the molecular sieves SAPO-11 and AlPO 4-11 corresponds to a highly anisotropic chemical shift which expresses the asymmetry of the channels in which the xenon is located. To the asymmetry of the xenon-wall interaction is added that of the xenon-xenon interaction when the channels are largely filled.

  5. Route to Renewable PET: Reaction Pathways and Energetics of Diels–Alder and Dehydrative Aromatization Reactions Between Ethylene and Biomass-Derived Furans Catalyzed by Lewis Acid Molecular Sieves

    OpenAIRE

    Pacheco, Joshua J.; Labinger, Jay A.; Alex L Sessions; Davis, Mark E.

    2015-01-01

    Silica molecular sieves that have the zeolite beta topology and contain framework Lewis acid centers (e.g., Zr-β, Sn-β) are useful catalysts in the Diels–Alder and dehydrative aromatization reactions between ethylene and various renewable furans for the production of biobased terephthalic acid precursors. Here, the main side products in the synthesis of methyl 4-(methoxymethyl)benzene carboxylate that are obtained by reacting ethylene with methyl 5-(methoxymethyl)-furan-2-carboxylate are iden...

  6. Fluorescent carbon dot–molecular salt hydrogels

    OpenAIRE

    Cayuela, Angelina; Kennedy, Stuart R.; Soriano, Laura; Jones, Christopher D.; Valcárcel, M.; Steed, Jonathan W.

    2015-01-01

    The incorporation of functionalised carbon nanodots within a novel low molecular weight salt hydrogel derived from 5-aminosalicylic acid is reported. The carbon dots result in markedly enhanced gelation properties, while inclusion within the hydrophobic gel results in a dramatic fluorescence enhancement for the carbon nanomaterials. The resulting hybrid CD gels exhibit a useful sensor response for heavy metal ions, particularly Pb2+.

  7. Oxidative dehydrogenation of propane over vanadium based catalysts supported on Y molecular sieve%Y分子筛负载V基催化剂的丙烷氧化脱氢性能

    Institute of Scientific and Technical Information of China (English)

    范爱鑫; 张聚华

    2016-01-01

    以 Y 分子筛为载体,采用浸渍法制备不同 V 含量的 V/ Y 系列催化剂,并考察其丙烷氧化脱氢制丙烯的催化性能。通过 BET、XRD、H2- TPR 和 NH3- TPD 等技术对催化剂的物化性能进行表征。结果表明,Y 分子筛具有大比表面积和窄孔径分布的特点,使负载的 V 能够形成高分散和孤立态V—O物种,负载的 V 物种堵塞了 Y 分子筛的小孔孔道,同时 Y 分子筛的弱酸性位有助于丙烷的吸附,对晶格氧活化丙烷起到了协同作用,负载 V 质量分数6%时,催化效果最好。%Using Y molecular sieve as the support,vanadium supported Y molecular sieve catalysts(V/ Y) with different vanadium contents were prepared by the impregnation method,and their catalytic perform-ance in the oxidative dehydrogenation of propane to propene was investigated. The catalysts were charac-terized by BET,XRD,H2-TPR and NH3-TPD. The results showed that Y molecular sieve possessed large specific surface area and narrow pore size distribution,which enabled vanadium to form highly dispersed and isolated state V—O species;the loading vanadium species blocked the small pore channels of Y molecular sieve;at the same time,the weak acid sites of Y molecular sieve was helpful to propane adsorp-tion,and had synergistic effect on propane activation by lattice oxygen. V/ Y catalyst with 6wt% vanadium exhibited better catalytic performance.

  8. Efeitos da incorporação de peneiras moleculares 3A, 4A, 5A e 13X em membranas compósitas de quitosana/poli(vinil álcool Effect of molecular sieves 3A, 4A, 5A and 13X incorporation on the chitosan/poly(vinyl alcohol composites membranes

    Directory of Open Access Journals (Sweden)

    Denice Schulz Vicentini

    2010-01-01

    Full Text Available The composite membranes prepared via incorporation of 12.5% of molecular sieves 3A, 4A, 5A and 13X into chitosan/poly(vinyl alcohol (1:1. The composite membranes were immersed in the cross-linker sulfuric acid in order to acquire high proton conductivity for applications in electrolytes in PEMCF and DMF. The influence of the molecular sieves on the structural, optical, thermal, mechanical, morphologic and protonic conductivity properties and water/methanol swelling degree of membranes were investigated.

  9. HZSM-5/MCM-41 composite molecular sieves for the catalytic cracking of endothermic hydrocarbon fuels: nano-ZSM-5 zeolites as the source

    Energy Technology Data Exchange (ETDEWEB)

    Sang, Yu; Jiao, Qingze; Li, Hansheng, E-mail: hanshengli@bit.edu.cn; Wu, Qin; Zhao, Yun; Sun, Kening, E-mail: sunkn@bit.edu.cn [Beijing Institute of Technology, School of Chemical Engineering and the Environment (China)

    2014-12-15

    A series of HZSM-5/MCM-41 composite molecular sieves (HZM-Ns (x)) were prepared by employing nano-ZSM-5 zeolites with the SiO{sub 2}/Al{sub 2}O{sub 3} ratios (x) of 50, 100 and 150 as the source. These materials were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, energy dispersive spectroscopy, transmission electron microscopy, N{sub 2} adsorption–desorption measurement, and NH{sub 3} temperature-programmed desorption. The catalytic cracking of endothermic hydrocarbon fuels over the HZM-Ns with n-decane as model was evaluated at atmospheric pressure and 500 °C. The effect of the parent zeolite, mesopore and SiO{sub 2}/Al{sub 2}O{sub 3} ratio on the structure, acidity, and catalytic performance of HZM-Ns was investigated. The HZM-Ns exhibited a skeletal matrix with nano-sized HZSM-5 particles (200–300 nm) with a controllable acidity well dispersed in and microporous–mesoporous hierarchical pores. The mesoporous structure improved the diffusion of the reactants and products in the pores, and the HZSM-5 nanoparticles uniformly dispersed in the MCM-41 matrix supplied a proper acidity, shorter channels, and a higher specific surface area for reaction. These resulted in a high catalytic activity, a high selectivity to light olefins and a long lifetime for n-decane catalytic cracking. The HZM-N (150) exhibited the excellent conversion, a high selectivity to light olefins and a long lifetime due to low diffusion resistance, high specific surface area, and appropriate acid distribution and strength, with the increasing SiO{sub 2}/Al{sub 2}O{sub 3} ratio.

  10. THE CAPACITY EXPANSION OF A MOLECULAR SIEVE DEWAXING COMPLEX%分子筛脱蜡联合装置扩能改造

    Institute of Scientific and Technical Information of China (English)

    刘升

    2001-01-01

    为使抚顺石油化工公司石油三厂分子筛脱蜡联合装置生产正构烷烃能力由120 kt/a 扩大到1 50 kt/a,对装置进行了改造。加热炉改用无机热管式空气预热器,引风机、鼓风机改用变频 技术,使加热炉热效率提高7.2个百分点;采用浙江工业大学 DJ-Ⅲ型复合塔盘对抽余液塔 、抽出液塔、脱 C10塔、脱 C13塔的内构件进行技术改造。改造后的工业标定 结果表明,产量可达155 kt/a 且产品质量可满足要求,装置能耗降低14.75%。%The normal paraffin production capacity of the molecular sieve dewaxing complex at No. 3 Refinery of Fushun Petrochemical Company was expanded from 120 kt/a to 150 kt/a by some equipment change. Heating pipe type air preheater was used in the heating furnace and the frequency modulation technique was employed in the induced draft fan and the air blower, which increased the heat furnace efficiency by 7.2%. Th e extraction and raffination column trays were also replaced by DJ-Ⅲ type comp lex trays, which were developed by Zhejiang University of Technology. After the revamping, th e normal paraffin production was up to 155 kt/a, and the energy consumption decr eased by 14.75%.

  11. HZSM-5/MCM-41 composite molecular sieves for the catalytic cracking of endothermic hydrocarbon fuels: nano-ZSM-5 zeolites as the source

    International Nuclear Information System (INIS)

    A series of HZSM-5/MCM-41 composite molecular sieves (HZM-Ns (x)) were prepared by employing nano-ZSM-5 zeolites with the SiO2/Al2O3 ratios (x) of 50, 100 and 150 as the source. These materials were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, energy dispersive spectroscopy, transmission electron microscopy, N2 adsorption–desorption measurement, and NH3 temperature-programmed desorption. The catalytic cracking of endothermic hydrocarbon fuels over the HZM-Ns with n-decane as model was evaluated at atmospheric pressure and 500 °C. The effect of the parent zeolite, mesopore and SiO2/Al2O3 ratio on the structure, acidity, and catalytic performance of HZM-Ns was investigated. The HZM-Ns exhibited a skeletal matrix with nano-sized HZSM-5 particles (200–300 nm) with a controllable acidity well dispersed in and microporous–mesoporous hierarchical pores. The mesoporous structure improved the diffusion of the reactants and products in the pores, and the HZSM-5 nanoparticles uniformly dispersed in the MCM-41 matrix supplied a proper acidity, shorter channels, and a higher specific surface area for reaction. These resulted in a high catalytic activity, a high selectivity to light olefins and a long lifetime for n-decane catalytic cracking. The HZM-N (150) exhibited the excellent conversion, a high selectivity to light olefins and a long lifetime due to low diffusion resistance, high specific surface area, and appropriate acid distribution and strength, with the increasing SiO2/Al2O3 ratio

  12. New perspectives in the Fischer-Tropsch synthesis using cobalt supported on mesoporous molecular sieves; Novas perspectivas na sintese de Fischer-Tropsch usando cobalto suportado em peneiras moleculares mesoporosas

    Energy Technology Data Exchange (ETDEWEB)

    Souza, M.J.B.; Silva, A.O.S. [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Dept. de Engenharia Quimica; Fernandes Junior, V.J.; Araujo, A.S. [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Dept. de Quimica

    2004-07-01

    The conversion of synthesis gas to liquid products via Fischer-Tropsch synthesis (FTS) is an important process in the generation of clean fuels of sulfur and nitrogen compounds. Catalysts based on iron are very used in the conventional process due its cheap manufacture price. Recently the use of cobalt as promoter gave good results. MCM-41 mesoporous materials were discovered by Mobil scientists in the nineties and ever since they have great successes as support and catalyst in several processes of the oil industry as catalytic cracking, reformer and hydrotreating. In this work are presented new alternatives for FTS with the use of cobalt supported on molecular sieves of the type MCM-41. A comparative study with the usual catalysts based on silica was accomplished with different levels of cobalt. (author)

  13. Microfluidic sieve valves

    Science.gov (United States)

    Quake, Stephen R; Marcus, Joshua S; Hansen, Carl L

    2015-01-13

    Sieve valves for use in microfluidic device are provided. The valves are useful for impeding the flow of particles, such as chromatography beads or cells, in a microfluidic channel while allowing liquid solution to pass through the valve. The valves find particular use in making microfluidic chromatography modules.

  14. Carbon Isotope Chemistry in Molecular Clouds

    Science.gov (United States)

    Robertson, Amy N.; Willacy, Karen

    2012-01-01

    Few details of carbon isotope chemistry are known, especially the chemical processes that occur in astronomical environments like molecular clouds. Observational evidence shows that the C-12/C-13 abundance ratios vary due to the location of the C-13 atom within the molecular structure. The different abundances are a result of the diverse formation pathways that can occur. Modeling can be used to explore the production pathways of carbon molecules in an effort to understand and explain the chemical evolution of molecular clouds.

  15. Catalysis by Mesoporous Molecular Sieves

    Czech Academy of Sciences Publication Activity Database

    Čejka, Jiří; Vinu, A.

    Oxford : Elsevier B.V./Ltd, 2009 - (Valtchev, V.; Mintova, S.; Tsapatsis, M.), s. 669-688 ISBN 978-0-444-53189-6 R&D Projects: GA AV ČR IAA4040411; GA AV ČR IAA400400805; GA ČR GA104/05/0192; GA ČR GA203/05/0197; GA ČR GA104/07/0383 Institutional research plan: CEZ:AV0Z40400503 Keywords : alkylations * acylations * catalysis * immobilization Subject RIV: CF - Physical ; Theoretical Chemistry

  16. SBA-15分子筛用于组装二溴对氯偶氮胂%USE OF MOLECULAR SIEVE SBA - 15 FOR INCORPORATION OF DIBROMOCHLORO-ARSENAZO

    Institute of Scientific and Technical Information of China (English)

    翟庆洲; 于辉; 蔡建岩; 秦亮

    2006-01-01

    Molecular sieve (SBA - 15)-(dibromochloro-arsenazo, DBC-ASA) host-guest composite materials were prepared by a liquid-phase grafting method using the calcined SBA- 15 molecular sieve as the host material, the DBC-ASA solution as the guest material, and water as the medium. The composite materials (SBA- 15)-(DBC-ASA) were characterized by X-ray diffraction(XRD), Fourier transform infrared(FTIR)spectra, solid state diffuse reflectance absorption spectra, and luminescence studies. The XRD results show that the molecular sieve framework in the (SBA- 15)-(DBC-ASA) host-guest composite materials is retained, and is highly ordered. The FTIR spectra indicate that the framework of the SBA- 15 molecular sieve is retained when a small amount of DBC-ASA is incorporated into it, the order degree of the molecular sieve decreases when a large amount of DBC-ASA is incorporated into it. The solid state diffuse reflectance absorption spectra show that DBC-ASA is located in the channel of the SBA - 15 molecular sieve, and the channel of SBA - 15 has stereoconfinment. The luminescence spectra show a strong non-radiation transition processes in the prepared samples, and this results in very strong electron-photon interaction causing a charge transfer transition. The Stokes displacement takes place and the spectrum bands broaden.%以煅烧的分子筛SBA-15为主体材料,二溴对氯偶氮胂(dibromochloro-arsenazo,DBC-ASA)作客体材料,以水为介质,用液相移植法制备了(SBA-15)-(DBC-ASA)主客体复合材料.用粉末X射线衍射、Fourier变换红外光谱、固体扩散漫反射吸收光谱及发光研究表征了所制得的复合材料(SBA-15)-(DBC-ASA)的性质.X射线衍射结果表明:(SBA-15)-(DBC-ASA)主客体复合材料分子筛骨架存在且有序度高.红外光谱分析表明:较低量的DBC-ASA引入SBA-15分子筛中,分子筛骨架结构仍然存在,但引入量较大时,分子筛的骨架有序度明显降低.固体扩散漫反射吸收光谱研

  17. Effect of H3PW12O40 impregnation on Sn-MCM-41 mesoporous molecular sieves and their physico-chemical properties

    International Nuclear Information System (INIS)

    Graphical abstract: The wide angle XRD shows the well dispersion of HPWA in Sn-MCM-41. It enhances the total acidity of the material. The acidity of the material is correlated with sulfone selectivity. The FT-IR of dibenzothiophene and product shows the formation of sulfone (DBTO2). - Highlights: • To enhance the total acidity of Sn-MCM-41 TPA is impregnated. • FT-IR and 31P MAS NMR confirms the HPWA intact on Sn-MCM-41. • EDAX shows the presence of W and P on Sn-MCM-41. • In ODS formation of sulfone was confirmed by FT-IR and 1H NMR. • The order of the catalytic activity of the catalysts are 18HSnM > 28HSnM > 8HSnM. - Abstract: Si-Sn-MCM-41 (Si/Sn = 110) mesoporous molecular sieve was synthesized by hydrothermal sol–gel method using cetyltrimethylammonium bromide (CTAB) as surfactant and SnCl4·5H2O as a metal source. To generate surface acidity of Si-Sn-MCM-41, 12-tungstophosphoric acid (HPWA) is impregnated on it. The acidity of HPWA loading on Sn-MCM-41 was investigated by temperature programmed desorption of NH3. The diffused reflectance spectra of ultraviolet radiation, Raman spectra, FT-IR, 29Si-MAS NMR and 31P-MAS NMR techniques revealed the intact of α-Keggin anions on Sn-MCM-41. The wide angle XRD results showed that the HPWA is well dispersed on the support. The total acidity was enhanced with increase in loading of H3PW12O40. The catalytic activity was examined in desulfurization of dibenzothiophene in vapor phase system. Among the catalysts 18% HPWA loaded Sn-MCM-41 showed good catalytic activity in desulfurization at 325 °C. The HPWA/Sn-MCM-41 are a suitable solid acid catalyst for converting organic sulfur into insoluble sulfone

  18. Phase zone photon sieve

    Institute of Scientific and Technical Information of China (English)

    Jia Jia; Xie Chang-Qing

    2009-01-01

    A novel diffractive optical element, named phase zone photon sieve (PZPS), is presented. There are three kinds of phase plates in PZPSs: PZPS1, PZPS2, and PZPS3. Each of the PZPSs has its own structure and is made on quartz substrate by etching. The three PZPSs have stronger diffraction peak intensity than a photon sieve (PS) when the margin pinhole and zone line width are kept the same. The PZPS3 can produce a smaller central diffractive spot than the ordinary PS with the same number of zones on the Fresnel zone plate. We have given the design method for and the simulation of PZPS and PS. PZPS has potential applications in optical maskless lithography.

  19. Phase zone photon sieve

    International Nuclear Information System (INIS)

    A novel diffractive optical element, named phase zone photon sieve (PZPS), is presented. There are three kinds of phase plates in PZPSs: PZPS1, PZPS2, and PZPS3. Each of the PZPSs has its own structure and is made on quartz substrate by etching. The three PZPSs have stronger diffraction peak intensity than a photon sieve (PS) when the margin pinhole and zone line width are kept the same. The PZPS3 can produce a smaller central diffractive spot than the ordinary PS with the same number of zones on the Fresnel zone plate. We have given the design method for and the simulation of PZPS and PS. PZPS has potential applications in optical maskless lithography. (classical areas of phenomenology)

  20. Synthesis of Zeolite Nanomolecular Sieves of Different Si/Al Ratios

    OpenAIRE

    Pankaj Sharma; Moon Hee Han; Churl-Hee Cho

    2015-01-01

    Nanosized zeolite molecular sieves of different Si/Al ratios have been prepared using microwave hydrothermal reactor (MHR) for their greater application in separation and catalytic science. The as-synthesized molecular sieves belong to four different type zeolite families: MFI (infinite and high silica), FAU (moderate silica), LTA (low silica and high alumina), and AFI (alumina rich and silica-free). The phase purity of molecular sieves has been assessed by X-ray diffraction (XRD) analysis an...

  1. Ultrasound- and Molecular Sieves-Assisted Synthesis, Molecular Docking and Antifungal Evaluation of 5-(4-(Benzyloxy)-substituted phenyl)-3-((phenylamino)methyl)-1,3,4-oxadiazole-2(3H)-thiones.

    Science.gov (United States)

    Nimbalkar, Urja D; Tupe, Santosh G; Seijas Vazquez, Julio A; Khan, Firoz A Kalam; Sangshetti, Jaiprakash N; Nikalje, Anna Pratima G

    2016-01-01

    A novel series of 5-(4-(benzyloxy)substituted phenyl)-3-((phenyl amino)methyl)-1,3,4-oxadiazole-2(3H)-thione Mannich bases 6a-o were synthesized in good yield from the key compound 5-(4-(benzyloxy)phenyl)-1,3,4-oxadiazole-2(3H)-thione by aminomethylation with paraformaldehyde and substituted amines using molecular sieves and sonication as green chemistry tools. The antifungal activity of the new products was evaluated against seven human pathogenic fungal strains, namely, Candida albicans ATCC 24433, Candida albicans ATCC 10231, Candida glabrata NCYC 388, Cryptococcus neoformans ATCC 34664, Cryptococcus neoformans PRL 518, Aspergillus fumigatus NCIM 902 and Aspergillus niger ATCC 10578. The synthesized compounds 6d, 6f, 6g, 6h and 6j exhibited promising antifungal activity against the tested fungal pathogens. In molecular docking studies, derivatives 6c, 6f and 6i showed good binding at the active site of C. albicans cytochrome P450 enzyme lanosterol 14 α-demethylase. The in vitro antifungal activity results and docking studies indicated that the synthesized compounds have potential antifungal activity and can be further optimized as privileged scaffolds to design and develop potent antifungal drugs. PMID:27171073

  2. Thermostable molecular sieves, silicoaluminophosphate (SAPO)-34, for the removal of NOx with C{sub 3}H{sub 6} in the coexistence of O{sub 2}, H{sub 2}O, and SO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ishihara, Tatsumi; Kagawa, Masaru; Hadama, Fumiaki; Nishiguchi, Hiroyasu; Ito, Masami; Takita, Yusaku [Oita Univ. (Japan)

    1997-01-01

    Selective reduction of NO with C{sub 3}H{sub 6} under an oxidizing atmosphere was studied over various Cu ion-exchanged molecular sieves. All examined Cu ion-exchanged catalysts are active for NO reduction with C{sub 3}H{sub 6} in a large excess of O{sub 2}; however, the temperature at the maximum NO conversion depends on the kind of molecular sieves. In particular, it was found that Cu-SAPO-34 is sometimes more active than Cu-ZSM-5. Thermal stability of SAPO-34 was extremely high, and consequently, decrease in the activity to NO selective reduction on Cu-SAPO-34 was negligible over 60 h at 673 K in an atmosphere containing 15 vol % H{sub 2}O. After thermal treatment at 1,073 K in a humidified atmosphere, decrease in the activity to NO reduction was also small. Although the activity of Cu-SAPO-34 to NO reduction was decreased slightly with the coexistence of SO{sub 2}, it is expected that the activity of Cu-SAPO-34 is sustained over a long period.

  3. 负载金属氧化物分子筛催化氧化模拟汽油的脱硫研究%Oxidative Desulfurization of Simulated Gasoline over Metal Oxide-loaded Molecular Sieve

    Institute of Scientific and Technical Information of China (English)

    陈兰菊; 郭绍辉; 赵地顺

    2007-01-01

    A simulated gasoline consisting of model sulfur compounds of thiophene (C4H4S) and 3-methythiophene (3-MC4H4S) dissolved in n-heptane was tested for the oxidative desulfurization in the hydrogen peroxide (H2O2)and formic acid oxidative system over metal oxide-loaded molecular sieve. The effects of the oxidative system,loaded metal oxides, phase transfer catalyst, the addition of olefin and aromatics on sulfur removal were investigated in details. The results showed that the sulfur removal rate of simulated gasoline in the H2O2/formic acid system was higher than in other oxidative systems. The cerium oxide-loaded molecular sieve was found very active catalyst for oxidation of simulated gasoline in this system. The sulfur removal rates of C4H4S and 3-MC4H4S were enhanced when phase transfer catalyst (PTC) was added. However, the sulfur removal rate of simulated gasoline was reduced with the addition of olefin and aromatics.

  4. Molecular transport: Catch the carbon dioxide

    Science.gov (United States)

    Kirchner, Barbara; Intemann, Barbara

    2016-05-01

    Understanding the minute details of CO2 transport is key to finding new technologies that reduce the hazardous levels of CO2 in our atmosphere. Now, the observation that the transport of CO2 in molten calcium carbonate occurs faster than standard molecular diffusion brings us one step closer.

  5. Hydrothermal synthesis of NaY molecular sieve from coal-series kaolin by acid-leaching dealuminization%煤系高岭土酸浸脱铝水热合成NaY分子筛

    Institute of Scientific and Technical Information of China (English)

    蒋荣立; 陈文龙; 赵锐先; 王茜

    2012-01-01

    以煤系高岭土为原料,经煅烧、酸浸脱铝工艺,首次在酸浸偏高岭土-碱水热反应体系中合成了NaY分子筛.采用XRD,SEM对所合成样品进行表征,考察了体系中碱度、硅铝比、老化过程、晶化过程对NaY分子筛合成的影响.结果表明:该水热反应体系适宜的碱度条件为n(H2O)/n(Na2O)=80,碱度过高或过低均会出现P型分子筛杂相.适宜的硅铝配比为n(SiO2)/n(Al2O3)=6.4;老化有助于生成纯相、结晶度好的NaY分子筛,其适宜的老化温度为50℃、老化时间为4h.晶化温度过高或晶化时间过长易转晶生成P型杂相,适宜的晶化条件是晶化温度为85℃、晶化时间为24h.在该反应体系中反应原料由偏高岭土酸浸脱铝后获得,产物结晶度较高,无杂晶,晶形完整,粒度为2μm左右.%Taking coal-series kaolin as the material, the high-silica NaY molecular sieve was synthesized firstly in the hydrothermal reaction system of acid-leaching metakaolinite-alkali af- ter calcination and acid-leaching processes. The product was charactered by XRD and SEM. The effects of various hydrothermal conditions, including the molar ratios of n(SiO2)/ n(A12O3), aging process and crystallizing process on NaY molecular sieve synthesizing were in- vestigated. The results show that the proper alkalinity condition is molar ratios n(H20)/ n(Na2O)=80. The higher or lower alkalinity will cause molecular sieve impurity phase. The optimum n(SiO2)/n(A12O3) is 6.4. Theaging process contributes to generate pure and good crystallinity NaY molecular sieve, and the proper aging temperature and time are 50 ℃ and 4 h, respectively. The higher crystallizing temperature or longer crystallizing time will easily cause crystal transformation and yield P molecular sieve impurity phase. The proper crystalli- zing temperature and time are 85 ℃ and 24 h, respectively. The reaction material is easily yiel- ded by acid-leaching only once and the 2/

  6. On sieve bootstrap prediction intervals.

    OpenAIRE

    Andrés M. Alonso; Peña, Daniel; Romo Urroz, Juan

    2003-01-01

    In this paper we consider a sieve bootstrap method for constructing nonparametric prediction intervals for a general class of linear processes. We show that the sieve bootstrap provides consistent estimators of the conditional distribution of future values given the observed data.

  7. 煤系高岭土酸浸脱铝水热合成NaX分子筛%Hydrothermal Synthesis of NaX Molecular Sieves from Coal-series Kaolin by Leaching Dealuminization

    Institute of Scientific and Technical Information of China (English)

    孔德顺; 连明磊; 范佳鑫; 李琳

    2013-01-01

    The coal series kaolin was turned into metakaolin by calcination at 750℃for 2 h, then the hydrochloric acid whose concentration was 20%was added into the metakaolin overdose in 10%and leached at 90℃for 2 h, the alumina leaching ratio was 72.6%;then the synthesis system of NaX molecular sieves was that n(SiO2)/n(Al2O3) being 3.0, n(Na2O)/n(SiO2) being 1.9 and n(H2O)/n(Na2O) being 40, aging at room temperature for 24 h, adding 10%NaX molecular sieve raw powder of theoretical output as seeds, crystallization by hydrothermal method at 95℃for 9 h, the products were purer NaX molecular sieves.%将煤系高岭土在750℃下煅烧2 h,使其转变为偏高岭土,加入过量10%质量分数为20%的盐酸在90℃下酸浸2 h,氧化铝溶出率达到72.6%;合成NaX分子筛的体系组成是:n(SiO2)/n(Al2O3)为3.0、n(Na2O)/n(SiO2)为1.9、n(H2O)/n(Na2O)为40,室温老化24 h后,加入理论产量10%的NaX分子筛原粉作为晶种,在95℃水热条件下晶化9 h,得到晶化产物,产物为较纯净的NaX分子筛。

  8. Methane in carbon nanotube - molecular dynamics simulation

    OpenAIRE

    Bartuś, Katarzyna; Bródka, Aleksander

    2011-01-01

    Abstract The behaviour of methane molecules inside carbon nanotube at room temperature is studied using classical molecular dynamics simulations. A methane molecule is represented either by a shapeless super-atom or by rigid set of 5 interaction centres localised on atoms. Different loadings of methane molecules ranging from the dense gas density to the liquid density, and the influence of flexibility of the CNT on structural and dynamics properties of confined molecules are consid...

  9. Molecular simulation for novel carbon buckyball materials

    Directory of Open Access Journals (Sweden)

    Hasan R. Obayes

    2015-12-01

    Full Text Available The discovery of buckyballs was unexpected because the researchers were delivering carbon plasmas to reproduce and describe unidentified interstellar matter. Density functional theory was done to study and design the structure of [8]circulene and three new buckyballs with molecular dimensions of less than a nanometer. Cyclic polymerization reactions can be utilized to prepare new buckyballs, and this process also produces molecules of hydrogen. All reactions are spontaneous and exothermic as per the estimations to the values of entropy, Gibbs energy, and enthalpy changes. The results demonstrate that the most symmetric buckyball is the most stable, and the molecular dimensions are less than a nanometer. The new buckyballs are characterized by the high efficiency of their energy gaps, making it potentially useful for solar cell applications.

  10. Adsorção de CO2 em peneiras moleculares micro e mesoporosas

    Directory of Open Access Journals (Sweden)

    Thiago G. Oliveira

    2014-01-01

    Full Text Available Microporous molecular sieves of type Y, Beta, ZSM-5, ZSM-12 and ZSM-35, and mesoporous molecular sieves of type MCM-41 and MCM-48, and these sieves modified with triethanolamine and ethylenediamine were obtained and characterized by XRD, FTIR, TGA and nitrogen adsorption. The adsorption tests were performed by the gravimetric method under a stream of CO2 at ambient temperature and pressure. The adsorbents studied showed maximum adsorption capacity of carbon dioxide in the range of 13.1 to 85.5 mg of CO2 per gram of adsorbent.

  11. 微孔-介孔复合分子筛HY-SBA-15的表征及应用%Characterization and catalytic application of HY-SBA-15 composite molecular sieves

    Institute of Scientific and Technical Information of China (English)

    武宝萍; 沈健; 张秋荣

    2012-01-01

    用后合成法制备了微孔-介孔复合分子筛HY-SBA-15(y)(y表示HY与SBA-15的质量比).并用XRD、FT-IR、N2吸脱附及NH3-TPD等技术对HY-SBA-15进行表征.结果表明,HY-SBA-15既具有微孔结构又具有介孔结构,当y=0.10时,微孔与介孔混合晶相显著,且HY-SBA-15 (0.10)复合分子筛具有B酸和L酸,酸性强于HY.用浸渍法将Ni-W活性组分担载在HY-SBA-15 (0.10)载体上,制备加氢脱芳烃催化剂Ni-W/HY-SBA-15 (0.10),选用茂名石化FCC柴油为原料,考察了催化剂的加氢脱芳烃性能.实验结果表明,Ni-W/HY-SBA-15 (0.10)催化剂具有良好的芳烃加氢饱和性能和开环活性.%A series of HY-SBA-15(y) composite molecular sieves (y denotes the weight ratio of HY to SBA-15) were prepared by post-synthesis method and characterized by XRD, FT-IR, N2 sorption, and NH3-TPD. Ni-W/HY-SBA-15(0.10) catalyst was then prepared by impregnating HY-SBA-15 (0.10) with Ni-W solution and used in hydrodearomatization of Maoming FCC diesel oil. The results indicated that HY-SBA-15 has both HY microporous and SBA-15 mesoporous structure and the microporous and mesoporous structures of HY-SBA-15 match remarkably well when the value of y is 0.10. Both Bronsted acid sites and Lewis acid sites are present on the surface of the composite molecular sieve HY-SBA-15(0.10) and its acidity is stronger than that of HY zeolite. When loading Ni and W on it, the Ni-W/HY-SBA-15 (0.10) catalyst exhibits high activity in the hydrodearomatization and opening of aromatic rings.

  12. Carbon Chemistry in Dense Molecular Clouds: Theory and Observational Constraints

    OpenAIRE

    Blake, Geoffrey A.

    1990-01-01

    For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly. We present a brief review of the basic assumptions and results of large scale modeling of the carbon chemistry in dense molecular clouds. Particular attention will be paid to the influence of the gas phase C/O ratio in molecular clouds, a...

  13. Molecular exchange of n-hexane in zeolite sieves studied by diffusion-diffusion and T1-diffusion nuclear magnetic resonance exchange spectroscopy

    International Nuclear Information System (INIS)

    Molecular exchange properties and diffusion of n-hexane embedded in a bimodal pore structure with characteristic length scales in the order of nano and micrometres, respectively, formed by packing of zeolite particles, are studied. Two-dimensional (2D) nuclear magnetic resonance (NMR) diffusion correlation experiments together with relaxation-diffusion correlation experiments are performed at low magnetic field using a single-sided NMR scanner. The exchange time covers a range from 10-3 to 10-1 s. The molecular exchange properties are modulated by transport inside the zeolite particles. Different exchange regimes are observed for molecules starting from different positions inside the porous sample. The influence of the spin-lattice relaxation properties of the fluid molecules inside the zeolite particles on the signal intensity is also studied. A Monte Carlo simulation of the exchange process is performed and is used to support the analysis of the experimental data.

  14. A novel carbon fiber based porous carbon monolith

    Energy Technology Data Exchange (ETDEWEB)

    Burchell, T.D.; Klett, J.W.; Weaver, C.E.

    1995-06-01

    A novel porous carbon material based on carbon fibers has been developed. The material, when activated, develops a significant micro- or mesopore volume dependent upon the carbon fiber type utilized (isotropic pitch or polyacrylonitrile). The materials will find applications in the field of fluid separations or as a catalyst support. Here, the manufacture and characterization of our porous carbon monoliths are described. A novel adsorbent carbon composite material has been developed comprising carbon fibers and a binder. The material, called carbon fiber composite molecular sieve (CFCMS), was developed through a joint research program between Oak Ridge National Laboratory (ORNL) and the University of Kentucky, Center for Applied Energy Research (UKCAER).

  15. Preparation of mesoporous-molecular-sieve/polydicyclopentadiene composites%介孔分子筛/聚双环戊二烯复合材料的制备

    Institute of Scientific and Technical Information of China (English)

    陆昶; 黄新辉; 赫玉欣; 张玉清

    2012-01-01

    The mesoporous molecular sieve(SBA-15)/polydicyclopentadiene(PDCPD) composites were prepared by in-situ polymerization with SBA-15 supported catalyst(method 1),SBA-15 modified by coupling agent(method 2),modified SBA-15 supported catalyst(method 3),respectively.The effect of preparing methods on mechanical performances of SBA-15/PDCPD was investigated.The results show that for the SBA-15/PDCPD composites prepared by method 2,although modified SBA-15 can improve the interface interaction between SBA-15 and PDCPD matrix,the polymerization of dicyclopentadiene(DCPD) monomer is difficult to occur in the pores of SBA-15,causing the mechanical performances of composites improve weakly,compared with PDCPD.Method 1 and method 3 applied to prepare SBA-15/PDCPD composites are beneficial to the form of PDCPD molecular chains in the pores of SBA-15.The form of molecular chains in the pores can improve the interface interaction between SBA-15 and PDCPD matrix,enhancing the mechanical performances of composites greatly.Compared with PDCPD,the tensile strength and bending strength of SBA-15/PDCPD prepared by method 1 increase by 24.5% and 24% when the mass ratio of SBA-15/PDCPD is 2∶100,respectively.For the composites prepared by method 3,the quantity of PDCPD molecular chains formed in the pores of SBA-15 is smaller than that of method 1 due to the SBA-15 pores occupied by coupling agent molecule,resulting that the mechanical performances is lower than that of method 1,but higher than that of method 2.%将负载催化剂的SBA-15型介孔分子筛(方法1)、偶联剂表面改性的SBA-15(方法2)、偶联剂表面改性后负载催化剂的SBA-15(方法3),采用原位聚合法分别制备了SBA-15/聚双环戊二烯(PDCPD)复合材料。研究了不同制备方法对SBA-15/PDCPD力学性能的影响。结果表明,对于方法2,虽然偶联剂改性SBA-15可提高与PDCPD界面作用力,但由于分子筛孔道中的双环戊二烯

  16. Effects of the Molecular Sieve 5 A and APP on the Flame Retardance and Smoke Suppression in Wood by Cone Calorimeter%锥形量热法研究APP/5 A分子筛对木材的阻燃抑烟作用

    Institute of Scientific and Technical Information of China (English)

    陈旬; 袁利萍; 胡云楚; 田梁材; 王洁; 夏燎原

    2014-01-01

    采用锥形量热法研究了5A分子筛与聚磷酸铵(APP)在木材燃烧过程中的阻燃作用和烟气吸附调控作用。结果表明:APP单独使用时总热释放量( THR)降低47.56%,但是平均CO产率增加185.71%;5A分子筛单独使用时阻燃效果远远不如APP,THR只降低了16.86%;5A分子筛与APP复合使用THR降低34.23%,总烟释放量(TSP)降低了76.07%,平均CO产率降低了68.33%。5A分子筛能将木材热解产生的以CO为代表的有毒气体催化转化为CO2,从而减少了毒气的产生和释放。5A分子筛与APP联用,在高效阻燃的同时减少烟雾毒气释放,降低了火灾危害。%The effect of molecular sieve 5A and ammonium polyphosphate ( APP) on the flame retardance and smoking-gas absorption in wood during the combustion process was investigated by cone calorimeter. The results showed that when APP was used as sole flame retardant, the total heat release (THR) reduced by 47. 56% while mean yield of CO (mean-COY) increased by 185. 71 %. The application of molecular sieve 5A was found to have an inferior flame retardant efficiency. THR decreased by 16. 86 % through it. However, when 5A molecular sieve and APP was combined and used as flame retardant for wood, THR, total smoke production (TSP) and mean-COY reduced by 34. 23%, 76. 07% and 68. 33%, respectively. CO, a representative toxic, was converted into CO2 by the use of 5A molecular sieve as catalyst. Thus the generation and release of toxic gas reduced. In short, high efficiency of flame retardance and smoke suppression in wood can be achieved when the flame retardants of 5A molecular sieve and APP were coused together. Thus the casualties in the fire were reduced.

  17. Molecular mechanics applied to single-walled carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Antonio Ferreira Ávila

    2008-09-01

    Full Text Available Single-walled carbon nanotubes, with stiffness of 1.0 TPa and strength of 60 GPa, are a natural choice for high strength materials. A problem, however, arises when experimental data are compiled. The large variability of experimental data leads to the development of numerical models denominated molecular mechanics, which is a "symbiotic" association of molecular dynamics and solid mechanics. This paper deals with molecular mechanics simulations of single-walled carbon nanotubes. To be able to evaluate the molecular mechanics model, the three major carbon nanotube configurations (armchair, zigzag and chiral were simulated. It was proven that the carbon nanotube configuration has influence on stiffness. By varying the radius, hence the curvature, the Young's modulus changed from 0.95 TPa to 5.5 TPa, and the Poisson's ratio ranged from 0.15 to 0.29. The numerical simulations were in good agreement with those presented in the literature.

  18. Molecular Basis of Microbial One-Carbon Metabolism

    Energy Technology Data Exchange (ETDEWEB)

    None

    2002-07-12

    The Gordon Research Conference (GRC) on Molecular Basis of Microbial One-Carbon Metabolism was held at Connecticut College, New London, Connecticut. Emphasis was placed on current unpublished research and discussion of the future target areas in this field.

  19. Progress for Cu-based Small Pore Molecular Sieves as Disel De-NOx Catalysts%铜基小孔分子筛柴油车尾气脱硝催化材料研究进展

    Institute of Scientific and Technical Information of China (English)

    翁端; 王蕾; 吴晓东; 冉锐; 司知蠢

    2013-01-01

    柴油车尾气排放是大气污染物氮氧化物(NOx)的主要来源之一.氨选择性催化还原技术(NH3-SCR)具有高效率、低成本等特征,已成为目前主要的移动源脱硝技术.传统铜基中孔分子筛高温水热稳定较差,而小孔分子筛负载催化材料具有优良的催化活性和水热稳定性,近年受到国内外研究者的广泛关注,成为一种新型NH3-SCR催化材料.综述了铜基小孔分子筛催化材料在柴油车尾气脱硝领域的研究进展.以Cu-SSZ-13和Cu-SAPO-34为例,论述了其突出的低温活性和水热稳定性,总结了Cu含量、Cu物种形态及表面酸性等因素对其催化活性、水热稳定性的影响,归纳其反应活性中心、反应路径等催化机理方面的研究进展.分析表明,该类催化材料是极具发展潜力的NH3-SCR催化材料.其新型催化材料设计、抗中毒机理等还有待进一步深入研究.%NOx is one of the main pollutants in diesel vehicle emissions.Selective catalytic reduction of NOx by ammonia (NH3-SCR) has been extensively studied for the lean NOx control due to its high performance and economic efficiency.Copper based zeolites have been widely used as the De-NOx catalysts and significant research efforts have concentrated on developing different types of zeolites to improve the activity and durability.Recently,SCR catalysts based on small-pore molecular sieves have been reported for NH3-SCR with much improved activities and high thermal durability and have received substantial attention.This review sums up the research progress related with Cu-based small pore molecular sieves,such as Cu-SSZ-13 and Cu-SAPO-34,as diesel De-NOx Catalysts with outstanding low temperature NH3-SCR activity and hydrothermal stability.The nature of the copper species and the surface acidity are the most important factors that affect the NH3-SCR performance.Important results on the active sites and catalytic mechanisms are especially discussed in details

  20. N-Ti-MCM-22分子筛的合成及光催化性能研究%STUDY ON SYNTHESIS AND PHOTO-CATALYTIC PROPERTIES OF N-Ti-MCM-22 MOLECULAR SIEVE

    Institute of Scientific and Technical Information of China (English)

    成岳; 苏晓渊; 杨治栋

    2011-01-01

    以叠氮化钠为氮源、硅溶胶为硅源、钛酸四丁酯为钛源、六亚甲基亚胺(HMl)为模板剂,按SiO:0.03TiO:(0-0.01)N:0.03HMI:.0035AIO:0.2NaOH:20HO的摩尔比,采用静态水热晶化法合成了具有MWW层状结构的N-Ti-MCM-22分子筛.研究了所合成的分子筛的光催化性能,考察了催化剂的含氮量、催化剂的投加量、pH值、亚甲基蓝的初始浓度、光催化时间等因素对光催化降解亚甲蓝的影响.结果表明:N-Ti-MCM-22分子筛对亚甲基蓝的光催化降解效果较好,催化剂的投加量为1g/L、亚甲基蓝初始浓度在4mg/L、pH为中性在紫外光下的降解效果较好,脱色率及降解率分别达到了95.9%和97.8%,并采用XRD、TEM和EDS等对分子筛样品进行了表征.%N-Ti-MCM-22 molecular sieve with MWW of layer structure was synthesized using the static hydrothermal crystallization method, sodium azide as nitrogen source, silica sol as silicon source, titanium tetrabutyl as titanate source, hexamethylene imine (HMI) as template agent, in accordance with molar ratio of SiO2 : 0.03TiO2 : (0~ 0.01) N : 0.03HMI : 0.035A12O3 : 0.2NaOH : 20H2O. the photocatalytic properties of synthesis zeolite was studied, the nitrogen-containing catalyst volume, catalyst dosage, pH, initial methylene blue concentration, time and light source of photocatalytic to degradation methylene blue such as the impact factors were investigated. The results showed that N-Ti-MCM-22 molecular sieve photocatalytic degradation of methylene blue is better, catalyst dosage is 1g/L, initial concentration of methylene blue is 4mg/L, pH neutral degradation under ultra-violet light is better, and the degradation rate and decolorization rate is 95.9% and 97.8%, respectively, zeolite samples were characterized with XRD, TEM and EDS.

  1. Ti-MSU分子筛催化1-丁烯氧化制环氧丁烷的研究%Research on Epoxybutane from 1-Butylene by Ti-MSU Molecular Sieve Catalytic Oxidation

    Institute of Scientific and Technical Information of China (English)

    吴美玲; 周灵杰; 陈玮娜

    2014-01-01

    通过液相浸渍法制备Ti 质量分数为5�5%的Ti-MSU分子筛催化剂,并采用X射线衍射、N2吸附-脱附对催化剂样品进行表征。考察了Ti-MSU催化剂对以过氧化氢异丙苯( CHP)、1-丁烯为原料制备环氧丁烷的反应工艺条件的影响。结果表明,当催化剂床层温度为100℃、反应压力为3�0 MPa、1-丁烯/CHP摩尔比为10∶1、CHP空速为2 h-1时,CHP的转化率达到81�2%,1,2-环氧丁烷( BO)选择性为60�2%,苄醇( DMBA)选择性为87�2%。%5.5%Ti-MSU molecular sieve catalyst was prepared by liquid phase impregnation method. The sam-ple was characterized by X-ray diffraction and N2 adsorption-desorption. With cumene hydroperoxide ( CHP) ,1-bu-tene as raw material,the influence of the process conditions of 5.5%Ti-MSU catalyst on epoxybutane had been in-vestigated. The conversion of CHP was 81.2%,1,2-epoxybutane ( BO) selectivity was 60.2%, benzyl alcohol ( DMBA) selectivity was 87.2%, when the optimum reaction conditions was 100℃ catalyst bed,3.0 MPa reactivity pressure,10∶1 1-butylene/CHP molar ratio and 2h-1 space velocity of CHP.

  2. Research Progress of Immobilization of Lipase on Molecular Sieve Mesoporous Silica SBA-15%介孔材料SBA-15固定化脂肪酶的研究进展

    Institute of Scientific and Technical Information of China (English)

    黄卓楠

    2013-01-01

    Due to the merit of average pore diameter and ordered pore arrangement,more and more attention has been paid to the molecular sieve mesoporous silica SBA-15.The recent research progress of lipase immobilization on SBA-15 mesoporous materials are reviewed in this paper.The factors that influence the immobilization of lipase on mesoporous materials are investigated in detail.At last,the applications and the prospects of the immobilization of lipase on SBA-15 are also presented.%介孔材料由于其孔道分布有序且孔径均匀等优点而在固定化酶催化领域引起人们的广泛关注.本文综述了新型介孔材料SBA-15对脂肪酶固定化的研究进展.总结了SBA-15的孔径大小、形貌及等电点等因素对脂肪酶固定化的影响.归纳了SBA-15上三种不同固定化方法的优缺点,并介绍了SBA-15固定化脂肪酶在手性拆分、酯水解、酯合成及转醇化反应等领域的应用.最后提出SBA-15固定化脂肪酶在发展过程中存在的问题以及今后的发展趋势.

  3. Developing a molecular platform for potential carbon dioxide fixing

    DEFF Research Database (Denmark)

    Mikkelsen, Mette; Jørgensen, Mikkel; Krebs, Frederik C

    2010-01-01

    This paper presents an attempt to develop a new system for fixing carbon dioxide from the atmosphere. The proposed molecular system has been designed to have the capacity to spontaneously bind CO2 from the atmosphere with high affinity. The molecular system is furthermore designed to have the...... ability to liberate CO2 at a later stage in the process, i.e., in a separate compartment. The liberated CO2 presents a carbon neutral way of obtaining pure CO2. The proposed molecular system is based on a small stable organic molecule that potentially have two forms: one without bound CO2 and one with...

  4. The structure and the properties of the SBA-15-supported vanadium or molybdenum molecular sieves:A DFT prediction%V、Mo修饰SBA-15分子筛结构与催化性质的DFT计算预测

    Institute of Scientific and Technical Information of China (English)

    王中学; 王大喜; 赵震; 陈玉; 刘冰

    2012-01-01

    采用密度泛函方法,计算了介空分子筛SBA-15及V和Mo原子修饰后分子筛的几何参数及红外光谱,与实测值比较,确定了分子筛的合理模型.通过分析模型化合物的前线分子轨道,推测了V和Mo原子修饰前后分子筛表面的酸碱中心及氧化还原性质.最后,由计算得到分子筛表面VO4和MoO5基团的Mayer键级推测,当此类催化剂参与酸碱和氧化还原反应时,基团上的三种化学键(MO-Si、M-OSi和M=O)中,MO-Si键最容易断裂打开,参加化学反应.%A theoretical study on the model clusters of SBA-15 and SBA-15-supported vanadium or molybdenum molecular sieve was carried out. Two model clusters of SBA-15 and two model clusters of SBA-15 supported vanadium or molybdenum molecular sieve were constructed. Their geometries and IR spectra have been calculated. These calculated values suggested that the model clusters employed were reasonable. The frontier molecular orbitals of these model clusters showed that the VO4 and Mo05 groups on the surface of the molecular sieve were the active centers for the acid-base reaction and oxidation-reduction reaction. The Mayer bond orders of the V04 and Mo05 groups were calculated and it was found that the MO-Si bond was easier to break than the MO-Si and M=0 bonds in the process of the chemical reaction.

  5. Molecular sieves analysis by elastic recoil detection

    International Nuclear Information System (INIS)

    The opportunity of water determination in zeolites via hydrogen detection using the elastic recoil detection analysis (ERDA) was investigated. The radiation effect upon the desorption rate of hydrogen in miscellaneous types of zeolites, e.g. Y-Faujasite, ZSM-5, SK, etc. and in a natural clay, e.g. an Algerian bentonite was discussed. Quantitative measurements were carried out in order to determine the amount and distribution shape of hydrogen in each material. Various explanations dealing with hydration and constitution water in such a crystalline framework were proposed. The experimental results are in a good agreement with the corresponding theoretical values

  6. Multiprocessing the Sieve of Eratosthenes

    Science.gov (United States)

    Bokhari, S.

    1986-01-01

    The Sieve of Eratosthenes for finding prime numbers in recent years has seen much use as a benchmark algorithm for serial computers while its intrinsically parallel nature has gone largely unnoticed. The implementation of a parallel version of this algorithm for a real parallel computer, the Flex/32, is described and its performance discussed. It is shown that the algorithm is sensitive to several fundamental performance parameters of parallel machines, such as spawning time, signaling time, memory access, and overhead of process switching. Because of the nature of the algorithm, it is impossible to get any speedup beyond 4 or 5 processors unless some form of dynamic load balancing is employed. We describe the performance of our algorithm with and without load balancing and compare it with theoretical lower bounds and simulated results. It is straightforward to understand this algorithm and to check the final results. However, its efficient implementation on a real parallel machine requires thoughtful design, especially if dynamic load balancing is desired. The fundamental operations required by the algorithm are very simple: this means that the slightest overhead appears prominently in performance data. The Sieve thus serves not only as a very severe test of the capabilities of a parallel processor but is also an interesting challenge for the programmer.

  7. Adsorption competition study between oxygenated compounds and hydrocarbons on molecular sieves; Etude de la competition d`adsorption entre les composes oxygenes et les hydrocarbures sur les tamis moleculaires

    Energy Technology Data Exchange (ETDEWEB)

    Kong Ming, L.

    1996-11-29

    The aim of this study is to determine the competitive behavior of methanol and l -hexene in an n-hexane solvent system using a 13-x and a molecular sieves as the adsorbent. Adsorption was carried out in liquid phase. Parameters such as concentration, flowrate, temperature and column, length were varied in order to assess their effects on the breakthrough curves. In methanol-n-hexane system, it was found that the concentration profiles of the breakthrough curves were not very much influenced by the parameters except for the amount of volume of feed processes. However, changes in the flowrate does not have a significant effect on the concentration profile. A higher flowrate, the profile assumes a more dispersive pattern which of course is expected due to lower contact time if internal diffusion is rate determining. In the case of l -hexane carries out at different temperatures and column lengths there were some differences in concentration profiles. This may be due to experimental difficulties in controlling the flowrate at the start of the experiment rather than inherent adsorption behavior. In the 3-component system, 1 -hexene breakthrough was very much earlier as compared to methanol. Desorption carried out at 383 k and with flowrate of 28{+-}l g/min and for 100 minutes for all cases showed little variation. Re-adsorption under various conditions showed marked reduction in the amount of feed processed. The breakthrough curves were simulated using an Institut Francais du Petrole (IFP) proprietary computer program which is based on selectivity and theoretical plates and which predicts very well for xylene separation. In the 1 -hexene-n-hexane system, the simulator predicted reasonably well in terms of bed volume processed, however, for the methanol-n-hexane system the simulator failed. For the program to be effective, some mathematical treatments needs to be done with respect to the handling of the numerical analysis. To describe the adsorption equilibrium, two

  8. Effect of H{sub 3}PW{sub 12}O{sub 40} impregnation on Sn-MCM-41 mesoporous molecular sieves and their physico-chemical properties

    Energy Technology Data Exchange (ETDEWEB)

    Nedumaran, D. [Department of Chemistry, Institute of Catalysis and Petroleum Technology, Anna University, Chennai 600025 (India); Department of Chemistry, RMK Engineering College, Chennai (India); Pandurangan, A., E-mail: pandurangan_a@yahoo.com [Department of Chemistry, Institute of Catalysis and Petroleum Technology, Anna University, Chennai 600025 (India)

    2015-01-15

    Graphical abstract: The wide angle XRD shows the well dispersion of HPWA in Sn-MCM-41. It enhances the total acidity of the material. The acidity of the material is correlated with sulfone selectivity. The FT-IR of dibenzothiophene and product shows the formation of sulfone (DBTO{sub 2}). - Highlights: • To enhance the total acidity of Sn-MCM-41 TPA is impregnated. • FT-IR and {sup 31}P MAS NMR confirms the HPWA intact on Sn-MCM-41. • EDAX shows the presence of W and P on Sn-MCM-41. • In ODS formation of sulfone was confirmed by FT-IR and {sup 1}H NMR. • The order of the catalytic activity of the catalysts are 18HSnM > 28HSnM > 8HSnM. - Abstract: Si-Sn-MCM-41 (Si/Sn = 110) mesoporous molecular sieve was synthesized by hydrothermal sol–gel method using cetyltrimethylammonium bromide (CTAB) as surfactant and SnCl{sub 4}·5H{sub 2}O as a metal source. To generate surface acidity of Si-Sn-MCM-41, 12-tungstophosphoric acid (HPWA) is impregnated on it. The acidity of HPWA loading on Sn-MCM-41 was investigated by temperature programmed desorption of NH{sub 3}. The diffused reflectance spectra of ultraviolet radiation, Raman spectra, FT-IR, {sup 29}Si-MAS NMR and {sup 31}P-MAS NMR techniques revealed the intact of α-Keggin anions on Sn-MCM-41. The wide angle XRD results showed that the HPWA is well dispersed on the support. The total acidity was enhanced with increase in loading of H{sub 3}PW{sub 12}O{sub 40}. The catalytic activity was examined in desulfurization of dibenzothiophene in vapor phase system. Among the catalysts 18% HPWA loaded Sn-MCM-41 showed good catalytic activity in desulfurization at 325 °C. The HPWA/Sn-MCM-41 are a suitable solid acid catalyst for converting organic sulfur into insoluble sulfone.

  9. An Improvement to the Number Field Sieve

    OpenAIRE

    Zhang, Qizhi

    2011-01-01

    We improve the "sieve" part of the number field sieve used in factoring integer and computing discrete logarithm. The runtime of our method is shorter than that of existing methods. Under some reasonable assumptions, we prove that it is less than two-thirds of the running time of the algorithm used before asymptotically with probability gr

  10. Comparative Modal Analysis of Sieve Hardware Designs

    Science.gov (United States)

    Thompson, Nathaniel

    2012-01-01

    The CMTB Thwacker hardware operates as a testbed analogue for the Flight Thwacker and Sieve components of CHIMRA, a device on the Curiosity Rover. The sieve separates particles with a diameter smaller than 150 microns for delivery to onboard science instruments. The sieving behavior of the testbed hardware should be similar to the Flight hardware for the results to be meaningful. The elastodynamic behavior of both sieves was studied analytically using the Rayleigh Ritz method in conjunction with classical plate theory. Finite element models were used to determine the mode shapes of both designs, and comparisons between the natural frequencies and mode shapes were made. The analysis predicts that the performance of the CMTB Thwacker will closely resemble the performance of the Flight Thwacker within the expected steady state operating regime. Excitations of the testbed hardware that will mimic the flight hardware were recommended, as were those that will improve the efficiency of the sieving process.

  11. Molecular Simulation of Carbon Dioxide Adsorbed in a Slit Carbon Pore

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Both the grand canonical Monte Carlo and molecular dynamics simulation methods are used to investigate the adsorption and diffusion of carbon dioxide confined in a 1.86 nm slit carbon pore at 4 temperatures from subcritical (120 K) to supercritical (313 K) conditions. Layering transition, capillary condensation and adsorption hysteresis are found at 120 K. The microstructure of carbon dioxide fluid in the slit carbon pore is analyzed. The diffusion coefficients of carbon dioxide parallel to the slit wall are significantly larger than those normal to the slit wall.

  12. Neutral atomic carbon in dense molecular clouds

    Science.gov (United States)

    Zmuidzinas, J.; Betz, A. L.; Boreiko, R. T.; Goldhaber, D. M.

    1988-01-01

    The 370 micron 3P2-3P1 fine-structure line of neutral carbon was detected in seven sources: OMC 1, NGC 2024, S140, W3, DR 21, M17, and W51. Simultaneous analysis of J = 2-1 data and available observations of the J = 1-0 line make it possible to deduce optical depths and excitation temperatures for these lines. These data indicate that both C I lines are likely to be optically thin, and that the ratio of C I to CO column densities in these clouds is typically about 0.1.

  13. MOLECULAR DESCRIPTION OF ELECTROLYTE SOLUTION IN A CARBON AEROGEL ELECTRODE

    Directory of Open Access Journals (Sweden)

    A.Kovalenko

    2003-01-01

    Full Text Available We develop a molecular theory of aqueous electrolyte solution sorbed in a nanoporous carbon aerogel electrode, based on the replica reference interaction site model (replica RISM for realistic molecular quenched-annealed systems. We also briefly review applications of carbon aerogels for supercapacitor and electrochemical separation devices, as well as theoretical and computer modelling of disordered porous materials. The replica RISM integral equation theory yields the microscopic properties of the electrochemical double layer formed at the surface of carbon aerogel nanopores, with due account of chemical specificities of both sorbed electrolyte and carbon aerogel material. The theory allows for spatial disorder of aerogel pores in the range from micro- to macroscopic size scale. We considered ambient aqueous solution of 1 M sodium chloride sorbed in two model nanoporous carbon aerogels with carbon nanoparticles either arranged into branched chains or randomly distributed. The long-range correlations of the carbon aerogel nanostructure substantially affect the properties of the electrochemical double layer formed by the solution sorbed in nanopores.

  14. 固定床双塔并联吸附分离石脑油中正构烷烃%ADSORPTION OF NORMAL PARAFFINS FROM NAPHTHA USING 5A MOLECULAR SIEVES IN A DOUBLE-COLUMN FIXED-BED

    Institute of Scientific and Technical Information of China (English)

    曹昕; 刘纪昌; 沈本贤; 孙辉

    2013-01-01

    In order to make a better use of different components in naphtha to produce ethylene and aromatics based on the strategy of molecular scale management, studies on the adsorption separation of normal paraffins from naphtha using 5A molecular sieve in a double-column fixed-bed were carried out. After 5 adsorption/desorption circles, the adsorption separation process reached dynamic balance. The optimal conditions for the adsorption/desorption process are an operation temperature of 270 ℃, a naphtha feed space velocity of 153. 4 h-1 , a switch time of 30 minutes, an intermediate oil cutting time of 2 minutes and N2 flow rate of 127. 5 h-1. The normal paraffin content in the raffinate oil is less than 3% and the potential aromatic content of the raffinate oil is 10% higher than that of the SGPC naphtha. The normal paraffin content in desorption oil is over 95%. The ethylene yield is improved by 13% - 14% using the desorption oil as stream cracking feed compared to the naphtha feed.%在固定床单柱吸附分离研究的基础上,通过程序控制的5A分子筛固定床双塔并联吸附分离试验装置,对中国石化上海高桥分公司石脑油中正构烷烃吸附/脱附分离过程进行连续操作,考察了多周期运转的吸附分离效果,并对工艺条件进行考察.研究结果表明,吸余油中正构烷烃含量经过5个吸附/脱附周期后趋于稳定,优化的吸附分离操作条件为:石脑油原料体积空速153.4 h-1,吸附/脱附温度270℃,吸附/脱附切换时间30 min,脱附气体体积空速127.5 h-1,中间油切割时间2 min.在该工艺条件下,稳定操作的吸余油中正构烷烃质量分数小于3%,芳烃潜含量比石脑油提高12.31百分点;脱附油中正构烷烃质量分数大于95%,作蒸汽裂解制乙烯原料时,与石脑油相比,乙烯收率提高约14百分点.

  15. Laser ablation of molecular carbon nitride compounds

    International Nuclear Information System (INIS)

    We present a method for the preparation of thin films on sapphire substrates of the carbon nitride precursors dicyandiamide (C2N4H4), melamine (C3N6H6), and melem (C6N10H6), using the femtosecond-pulsed laser deposition technique (femto-PLD) at different temperatures. The depositions were carried out under high vacuum with a femtosecond-pulsed laser. The focused laser beam is scanned on the surface of a rotating target consisting of the pelletized compounds. The resulting polycrystalline, opaque films were characterized by X-ray powder diffraction, infrared, Raman, and X-ray photoelectron spectroscopy, photoluminescence, SEM, and MALDI-TOF mass spectrometry measurements. The crystal structures and optical/spectroscopic results of the obtained rough films largely match those of the bulk materials

  16. Laser ablation of molecular carbon nitride compounds

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, D., E-mail: d.fischer@fkf.mpg.de [Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany); Schwinghammer, K. [Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany); Department of Chemistry, University of Munich, LMU, Butenandtstr. 5-13, 81377 Munich (Germany); Nanosystems Initiative Munich (NIM) and Center for Nanoscience (CeNS), 80799 Munich (Germany); Sondermann, C. [Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany); Department of Chemistry, University of Munich, LMU, Butenandtstr. 5-13, 81377 Munich (Germany); Lau, V.W.; Mannhart, J. [Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany); Lotsch, B.V. [Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany); Department of Chemistry, University of Munich, LMU, Butenandtstr. 5-13, 81377 Munich (Germany); Nanosystems Initiative Munich (NIM) and Center for Nanoscience (CeNS), 80799 Munich (Germany)

    2015-09-15

    We present a method for the preparation of thin films on sapphire substrates of the carbon nitride precursors dicyandiamide (C{sub 2}N{sub 4}H{sub 4}), melamine (C{sub 3}N{sub 6}H{sub 6}), and melem (C{sub 6}N{sub 10}H{sub 6}), using the femtosecond-pulsed laser deposition technique (femto-PLD) at different temperatures. The depositions were carried out under high vacuum with a femtosecond-pulsed laser. The focused laser beam is scanned on the surface of a rotating target consisting of the pelletized compounds. The resulting polycrystalline, opaque films were characterized by X-ray powder diffraction, infrared, Raman, and X-ray photoelectron spectroscopy, photoluminescence, SEM, and MALDI-TOF mass spectrometry measurements. The crystal structures and optical/spectroscopic results of the obtained rough films largely match those of the bulk materials.

  17. Molecular Rydberg transitions in carbon monoxide

    International Nuclear Information System (INIS)

    The linear correlation between the term value and ionization energy for molecular Rydberg transitions is tested for the sequence of isoelectronic molecules BF, CO and N2 based on a new measurement of the absorption spectrum of CO and data for BF and N2. For the npsigma series and npπ series converging on the first ionization potential, we find an excellent linear behavior (within 10 meV) corroborating (I) the correlation and (II) the individual assignments. For Rydberg series leading to the A2DELTA and B2EPSILON+ states, where no data for BF are available, a comparison of term values for CO and N2 is presented. (orig.)

  18. Physisorption of molecular hydrogen on carbon nanotube with vacant defects

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Gang; Shen, Huaze; Wang, Enge; Xu, Limei, E-mail: limei.xu@pku.edu.cn [International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871 (China); Collaborative Innovation Center of Quantum Matter, Beijing (China); Tangpanitanon, Jirawat [University of Cambridge, Cambridge, Cambridgeshire CB2 1TP (United Kingdom); Wen, Bo [International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871 (China); Beijing Computational Science Research Center, Heqing Street, Haidian District, Beijing 100084 (China); Xue, Jianming [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)

    2014-05-28

    Physisorption of molecular hydrogen on single-walled carbon nanotubes (SWCNTs) is important for its engineering applications and hydrogen energy storage. Using molecular dynamics simulation, we study the physisorption of molecular hydrogen on a SWCNT with a vacant defect, focusing on the effect of the vacant defect size and external parameters such as temperature and pressure. We find that hydrogen can be physisorbed inside a SWCNT through a vacant defect when the defect size is above a threshold. By controlling the size of the defects, we are able to extract hydrogen molecules from a gas mixture and store them inside the SWCNT. We also find that external parameters, such as low temperature and high pressure, enhance the physisorption of hydrogen molecules inside the SWCNT. In addition, the storage efficiency can be improved by introducing more defects, i.e., reducing the number of carbon atoms on the SWCNT.

  19. Development of carbon membranes for hydrogen recovery

    OpenAIRE

    Grainger, David

    2007-01-01

    The recovery of hydrogen from gas mixtures with hydrocarbons may provide a commercial niche for carbon molecular sieve membranes (CMSMs). Previous work has shown that carbon membranes achieve excellent performance, with respect to hydrogen permeability and selectivity, in the separation of hydrogen from light hydrocarbons, such as CH4, and CO2. The intent of this work was to screen CMSMs derived from cellulose-hemicellulose for H2 recovery and to generate performance data so that commercial a...

  20. Immobilization of α - amylase on MCM -41 mesoporous molecular sieves%α-淀粉酶在MCM-41介孔分子筛上的固定化研究

    Institute of Scientific and Technical Information of China (English)

    王亮亮; 刘雪松; 宋伟明; 邓启刚

    2012-01-01

    采用浸渍法将α-淀粉酶固定在介孔分子筛MCM - 41上.考察了吸附时间、给酶量和pH对α-淀粉酶固定化性能的影响,并对固定化酶的活性、稳定性和载体结构等进行了研究.结果表明,在固定化时间为11h,给酶量为70 mg·g-1,pH =5.9的条件下,固定化酶活性回收率可达48%.与游离酶相比,固定化酶的耐热能力增强,温度达到70℃时,固定化酶相对活性可达到75%,而游离酶只有14%;在pH =3.3 ~8.0的内,固定化酶相对活性为62%~100%,而游离酶的相对活性为5%~100%,固定化酶具有更宽的pH适应性;此外,固定化酶储存稳定性明显增强,并具有一定的可重复操作性,且固定后载体仍然保持了良好的介孔结构.%A kind of α - amylase was immobilized on MCM -41 mesoporous molecular sieves with dipping method. Influence of factors such as adsorption time,initial dosage of enzyme and pH during the immobilization process on the α - amylase immobilization performance as well as the immobilized α - amylase activity, stability,carrier structure were studied. Results showed that when the adsorption time is 11 h,the initial dosage of enzyme is 70 mg · g-1 ,and the pH is kept at 5. 9,recovery of activity of the immobilized enzyme achieves 48%. As compared with the free (non - immobilized) enzyme,the heat resisting capacity of the immobilized enzyme is enhanced. At 70 ℃, relative activity of the immobilized enzyme achieves 75% , while that of free enzyme achieves 14% only. When pH ranges between 3.3 ~ 8. 0, relative activity of the immobilized enzyme achieves 62% - 100% ,while the free enzyme achieves 5% ~ 100%. Obviously,the immobilized enzyme offers broader adaptability for pH. In addition,the storage stability of immobilized α -amylase is obviously improved. The immobilized α - amylase can be used repeatedly for certain times and the carrier after the immobilization still maintains good mesoporous structure.

  1. Molecular Dynamics Simulations of Carbon Nanotubes in Water

    Science.gov (United States)

    Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

    2000-01-01

    We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

  2. Modeling the hydrodynamics of Phloem sieve plates

    DEFF Research Database (Denmark)

    Jensen, Kaare Hartvig; Mullendore, Daniel Leroy; Holbrook, Noel Michele;

    2012-01-01

    Sieve plates have an enormous impact on the efficiency of the phloem vascular system of plants, responsible for the distribution of photosynthetic products. These thin plates, which separate neighboring phloem cells, are perforated by a large number of tiny sieve pores and are believed to play a...... crucial role in protecting the phloem sap from intruding animals by blocking flow when the phloem cell is damaged. The resistance to the flow of viscous sap in the phloem vascular system is strongly affected by the presence of the sieve plates, but the hydrodynamics of the flow through them remains poorly...... understood. We propose a theoretical model for quantifying the effect of sieve plates on the phloem in the plant, thus unifying and improving previous work in the field. Numerical simulations of the flow in real and idealized phloem channels verify our model, and anatomical data from 19 plant species are...

  3. Modeling the hydrodynamics of phloem sieve plates

    Directory of Open Access Journals (Sweden)

    Kaare Hartvig Jensen

    2012-07-01

    Full Text Available Sieve plates have an enormous impact on the efficiency of the phloem vascular system of plants, responsible for the distribution of photosynthetic products. These thin plates, which separate neighboring phloem cells, are perforated by a large number of tiny sieve pores and are believed to play a crucial role in protecting the phloem sap from intruding animals by blocking flow when the phloem cell is damaged. The resistance to the flow of viscous sap in the phloem vascular system is strongly affected by the presence of the sieve plates, but the hydrodynamics of the flow through them remains poorly understood. We propose a theoretical model for quantifying the effect of sieve plates on the phloem in the plant, thus unifying and improving previous work in the field. Numerical simulations of the flow in real and idealized phloem channels verify our model, and anatomical data from 19 plant species are investigated. We find that the sieve plate resistance is correlated to the cell lumen resistance, and that the sieve plate and the lumen contribute almost equally to the total hydraulic resistance of the phloem translocation pathway.

  4. Molecular Dynamics Simulations of Laser Powered Carbon Nanotube Gears

    Science.gov (United States)

    Srivastava, Deepak; Globus, Al; Han, Jie; Chancellor, Marisa K. (Technical Monitor)

    1997-01-01

    Dynamics of laser powered carbon nanotube gears is investigated by molecular dynamics simulations with Brenner's hydrocarbon potential. We find that when the frequency of the laser electric field is much less than the intrinsic frequency of the carbon nanotube, the tube exhibits an oscillatory pendulam behavior. However, a unidirectional rotation of the gear with oscillating frequency is observed under conditions of resonance between the laser field and intrinsic gear frequencies. The operating conditions for stable rotations of the nanotube gears, powered by laser electric fields are explored, in these simulations.

  5. Classical molecular dynamics investigations of biphenyl-based carbon nanomembranes

    Directory of Open Access Journals (Sweden)

    Andreas Mrugalla

    2014-06-01

    Full Text Available Background: Free-standing carbon nanomembranes (CNM with molecular thickness and macroscopic size are fascinating objects both for fundamental reasons and for applications in nanotechnology. Although being made from simple and identical precursors their internal structure is not fully known and hard to simulate due to the large system size that is necessary to draw definite conclusions.Results: We performed large-scale classical molecular dynamics investigations of biphenyl-based carbon nanomembranes. We show that one-dimensional graphene-like stripes constitute a highly symmetric quasi one-dimensional energetically favorable ground state. This state does not cross-link. Instead cross-linked structures are formed from highly excited precursors with a sufficient amount of broken phenyls.Conclusion: The internal structure of the CNM is very likely described by a disordered metastable state which is formed in the energetic initial process of electron irradiation and depends on the process of relaxation into the sheet phase.

  6. Molecular and Metabolic Mechanisms of Carbon Sequestration in Marine Thrombolites

    Science.gov (United States)

    Mobberley, Jennifer

    2013-01-01

    The overall goal of my dissertation project has been to examine the molecular processes underlying carbon sequestration in lithifying microbial ecosystems, known as thrombolitic mats, and assess their feasibility for use in bioregenerative life support systems. The results of my research and education efforts funded by the Graduate Student Researchers Program can be summarized in four peer-reviewed research publication, one educational publication, two papers in preparation, and six research presentations at local and national science meetings (see below for specific details).

  7. Molecular Dynamics Modeling of Carbon Nanotubes and Their Composites

    Science.gov (United States)

    Jensen, Lars R.; Pyrz, Ryszard

    2004-06-01

    The tensile modulus of individual nanotubes and nanotube-polypropylene composites has been determined using molecular dynamics simulations. Simulations of individual single-walled carbon nanotubes showed that their tensile modulus was dependent on the tube structure and the diameter if the diameter was below 1,6 nm. The tensile modulus was determined for an infinite single-walled carbon nanotube embedded in an amorphous polypropylene matrix and for a finite and capped single-walled carbon nanotube embedded in a polypropylene matrix. For the infinite nanotube-polypropylene system the modulus was found to correspond to the one given by the Voigt approximation. For the finite nanotube-polypropylene system the reinforcing effect of the nanotube was not very pronounced. A pull out simulation showed that the length of the nanotube in the simulation was much smaller than the critical length and hence no load transfer between the nanotube and the matrix existed.

  8. Molecular dynamics of a water jet from a carbon nanotube.

    Science.gov (United States)

    Hanasaki, Itsuo; Yonebayashi, Toru; Kawano, Satoyuki

    2009-04-01

    A carbon nanotube (CNT) can be viewed as a molecular nozzle. It has a cylindrical shape of atomistic regularity, and the diameter can be even less than 1 nm. We have conducted molecular-dynamics simulations of water jet from a (6,6) CNT that confines water in a form of single-file molecular chain. The results show that the water forms nanoscale clusters at the outlet and they are released intermittently. The jet breakup is dominated by the thermal fluctuations, which leads to the strong dependence on the temperature. The cluster size n decreases and the release frequency f increases at higher temperatures. The f roughly follows the reaction kinetics by the transition state theory. The speed of a cluster is proportional to the 1/sqrt[n] because of the central limit theorem. These properties make great contrast with the macroscopic liquid jets. PMID:19518333

  9. Growth, modification and integration of carbon nanotubes into molecular electronics

    Science.gov (United States)

    Moscatello, Jason P.

    Molecules are the smallest possible elements for electronic devices, with active elements for such devices typically a few Angstroms in footprint area. Owing to the possibility of producing ultra-high density devices, tremendous effort has been invested in producing electronic junctions by using various types of molecules. The major issues for molecular electronics include (1) developing an effective scheme to connect molecules with the present micro- and nano-technology, (2) increasing the lifetime and stabilities of the devices, and (3) increasing their performance in comparison to the state-of-the-art devices. In this work, we attempt to use carbon nanotubes (CNTs) as the interconnecting nanoelectrodes between molecules and microelectrodes. The ultimate goal is to use two individual CNTs to sandwich molecules in a cross-bar configuration while having these CNTs connected with microelectrodes such that the junction displays the electronic character of the molecule chosen. We have successfully developed an effective scheme to connect molecules with CNTs, which is scalable to arrays of molecular electronic devices. To realize this far reaching goal, the following technical topics have been investigated. (1) Synthesis of multi-walled carbon nanotubes (MWCNTs) by thermal chemical vapor deposition (T-CVD) and plasma-enhanced chemical vapor deposition (PECVD) techniques (Chapter 3). We have evaluated the potential use of tubular and bamboo-like MWCNTs grown by T-CVD and PE-CVD in terms of their structural properties. (2) Horizontal dispersion of MWCNTs with and without surfactants, and the integration of MWCNTs to microelectrodes using deposition by dielectrophoresis (DEP) (Chapter 4). We have systematically studied the use of surfactant molecules to disperse and horizontally align MWCNTs on substrates. In addition, DEP is shown to produce impurityfree placement of MWCNTs, forming connections between microelectrodes. We demonstrate the deposition density is tunable by

  10. Study on Preparation and Application of Surface Molecularly Imprinted Polymer Based on Mesopocous Molecular Sieve SBA-15%介孔分子筛SBA-15表面印迹聚合物的制备及应用研究

    Institute of Scientific and Technical Information of China (English)

    何宏亮; 顾小丽; 史丽英; 高艳坤; 陈立娜

    2015-01-01

    目的:制备介孔分子筛SBA-15表面印迹聚合物(SBA-15@MIP),并探讨其在微量活性成分测定中的应用。方法:以黄芩素为模板分子、丙烯酰胺为功能单体、四氢呋喃/乙醇(3∶2,V/V)为溶剂、乙二醇二甲基丙烯酸酯为交联剂、偶氮二异丁腈为引发剂,在SBA-15表面进行分子印迹,合成SBA-15@MIP;通过透射电子显微镜和傅里叶红外光谱仪对其进行形态和结构表征;另将SBA-15@MIP作为固相萃取填料,结合高效液相色谱法检测血浆中的黄芩素。结果:合成的SBA-15@MIP仍保留了SBA-15的有序一维孔道结构,成功印迹黄芩素分子;血浆中黄芩素的检测限和定量下限分别为3.5、11.6 ng/ml,其平均回收率为94.4%,RSD为2.9%。结论:成功制得SBA-15@MIP,可用于复杂样品中微量活性成分的测定。%OBJECTIVE:To prepare mesopocous molecular sieve SBA-15 surface molecularly imprinted polymer (SBA-15@MIP),and analyze the application of SBA-15@MIP in the determination of active micro-component. METHODS:Using baica-lein as the template molecule,acrylamide(AM)as the function monomer,tetrahydrofuran/ethanol(3∶2,V/V)as the polymeriza-tion solvent,ethylene glycol dimethacrylate(EGDMA)as the cross-linker,and 2,2-azobisisobutyronitrile(AIBN)as the initiator, SBA-15@MIP was synthesized on the surface of mesopocous molecular sieve SBA-15. The surface morphology and structure of the obtained polymer were characterized by TEM and FT-IR. Finally,the imprinted polymer was used as an adsorbent for solid-phase extraction (SPE) to detect baicalein in plasma samples by HPLC. RESULTS:It revealed that the well-ordered one-dimensional pore structure of SBA-15 was still preserved in the successful synthesized SBA-15@MIP,and baicalein molecule was imprinted suc-cessfully. The limit of detection(LOD)and limit of quantification(LOQ)for baicalein in plasma were 3.5 ng/ml and 11.6 ng/ml, respectively;the average

  11. A new sieve for distinct coordinate counting

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    We present a new sieve for the distinct coordinate counting problem.This significantly improves the classical inclusion-exclusion sieve for this problem,in the sense that the number of terms is reduced from 2(k 2) to k!,and reduced further to p(k) in the symmetric case,where p(k) denotes the number of partitions of k.As an illustration of applications,we give an in-depth study of a basic example arising from coding theory and graph theory.

  12. Molecular dynamics simulations of a lithium/sodium carbonate mixture.

    Science.gov (United States)

    Ottochian, Alistar; Ricca, Chiara; Labat, Frederic; Adamo, Carlo

    2016-03-01

    The diffusion and ionic conductivity of Li x Na1-x CO3 salt mixtures were studied by means of Molecular Dynamics (MD) simulations, using the Janssen and Tissen model (Janssen and Tissen, Mol Simul 5:83-98; 1990). These salts have received particular attention due to their central role in fuel cells technology, and reliable numerical methods that could perform as important interpretative tool of experimental data are thus required but still lacking. The chosen computational model nicely reproduces the main structural behaviour of the pure Li2CO3, Na2CO3 and K2CO3 carbonates, but also of their Li/K and Li/Na mixtures. However, it fails to accurately describe dynamic properties such as activation energies of diffusion and conduction processes, outlining the need to develop more accurate models for the simulation of molten salt carbonates. PMID:26897519

  13. Modeling Carbon and Hydrocarbon Molecular Structures in EZTB

    Science.gov (United States)

    Lee, Seungwon; vonAllmen, Paul

    2007-01-01

    A software module that models the electronic and mechanical aspects of hydrocarbon molecules and carbon molecular structures on the basis of first principles has been written for incorporation into, and execution within, the Easy (Modular) Tight-Binding (EZTB) software infrastructure, which is summarized briefly in the immediately preceding article. Of particular interest, this module can model carbon crystals and nanotubes characterized by various coordinates and containing defects, without need to adjust parameters of the physical model. The module has been used to study the changes in electronic properties of carbon nanotubes, caused by bending of the nanotubes, for potential utility as the basis of a nonvolatile, electriccharge- free memory devices. For example, in one application of the module, it was found that an initially 50-nmlong carbon, (10,10)-chirality nanotube, which is a metallic conductor when straight, becomes a semiconductor with an energy gap of .3 meV when bent to a lateral displacement of 4 nm at the middle.

  14. Molecular dynamics study of Ar flow and He flow inside carbon nanotube junction as a molecular nozzle and diffuser

    OpenAIRE

    Itsuo Hanasaki, Akihiro Nakatani and Hiroshi Kitagawa

    2004-01-01

    A carbon nanotube junction consists of two connected nanotubes with different diameters. It has been extensively investigated as a molecular electronic device since carbon nanotubes can be metallic and semiconductive, depending on their structure. However, a carbon nanotube junction can also be viewed as a nanoscale nozzle andv diffuser. Here, we focus on the nanotube junction from the perspective of an intersection between machine, material and device. We have conducted a molecular dynamics ...

  15. On the amount of sieving in factorization methods

    NARCIS (Netherlands)

    Ekkelkamp, Willemina Hendrika

    2010-01-01

    Factorization methods, such as the quadratic sieve and the number field sieve, spend a lot of time on the sieving step, in which the necessary relations are collected for factoring the given number N. Relations are smooth or k-semismooth numbers (numbers with either all prime factors below some

  16. Abundances in red giant stars - Carbon and oxygen isotopes in carbon-rich molecular envelopes

    Science.gov (United States)

    Wannier, P. G.; Sahai, R.

    1987-01-01

    Millimeter-wave observations have been made of isotopically substituted CO toward the envelopes of 11 carbon-rich stars. In every case, C-13O was detected and model calculations were used to estimate the C-12/C-13 abundance ratio. C-17O was detected toward three, and possibly four, envelopes, with sensitive upper limits for two others. The CO-18 variant was detected in two envelopes. New results include determinations of oxygen isotopic ratios in the two carbon-rich protoplanetary nebulae CRL 26688 and CRL 618. As with other classes of red giant stars, the carbon-rich giants seem to be significantly, though variably, enriched in O-17. These results, in combination with observations in interstellar molecular clouds, indicate that current knowledge of stellar production of the CNO nuclides is far from satisfactory.

  17. Carbon nanotubes as nanodelivery systems an insight through molecular dynamics simulations

    CERN Document Server

    Lim, Melvin Choon Giap

    2013-01-01

    This book showcases the application of carbon nanotubes as nanodelivery systems for copper atoms, using molecular dynamics simulations as a means of investigation. The nanodelivery system of the carbon nanotube presents the possible usage of the carbon structure in many areas in the future. This book is comprehensive and informative, and serves as a guide for any reader who wishes to perform a molecular dynamics simulation of his own and to conduct an analytical study of a molecular system.

  18. Molecular Dynamics Simulation of Carbon Nanotube Based Gears

    Science.gov (United States)

    Han, Jie; Globus, Al; Jaffe, Richard; Deardorff, Glenn; Chancellor, Marisa K. (Technical Monitor)

    1996-01-01

    We used molecular dynamics to investigate the properties and design space of molecular gears fashioned from carbon nanotubes with teeth added via a benzyne reaction known to occur with C60. A modified, parallelized version of Brenner's potential was used to model interatomic forces within each molecule. A Leonard-Jones 6-12 potential was used for forces between molecules. One gear was powered by forcing the atoms near the end of the buckytube to rotate, and a second gear was allowed.to rotate by keeping the atoms near the end of its buckytube on a cylinder. The meshing aromatic gear teeth transfer angular momentum from the powered gear to the driven gear. A number of gear and gear/shaft configurations were simulated. Cases in vacuum and with an inert atmosphere were examined. In an extension to molecular dynamics technology, some simulations used a thermostat on the atmosphere while the hydrocarbon gear's temperature was allowed to fluctuate. This models cooling the gears with an atmosphere. Results suggest that these gears can operate at up to 50-100 gigahertz in a vacuum or inert atmosphere at room temperature. The failure mode involves tooth slip, not bond breaking, so failed gears can be returned to operation by lowering temperature and/or rotation rate. Videos and atomic trajectory files in xyz format are presented.

  19. A Molecular Dynamics Study on the Confinement of Carbon Dioxide Molecules in Carbon Nanotubes

    Science.gov (United States)

    Lazor, Meagan; Rende, Deniz; Baysal, Nihat; Ozisik, Rahmi

    2012-02-01

    The influence of atmospheric carbon dioxide (CO2) concentration on global warming is considered as one of the primary environmental issues of the past two decades. The main source of CO2 emission is human activity, such as the use of fossil fuels in transportation and industrial plants. Following the release of Kyoto Protocol in 1997, effective ways of controlling CO2 emissions received much attention. As a result, various materials such as activated carbon, zeolites, and carbon nanotubes (CNTs) were investigated for their CO2 adsorbing properties. CNTs were reported to have CO2 adsorption capability twice that of activated carbon, hence they received the most attention. In the current study, single walled carbon nanotubes (SWNTs) were used as one dimensional nanoporous materials and their CO2 adsorption capacity was analyzed with Molecular Dynamics simulations. Results indicated that SWNTs are excellent CO2 adsorbers and their effectiveness increase at low CO2 concentrations. In addition, we showed that by varying temperature, CO2 can be removed from the SWNTs, providing a simple method to reuse SWNTs.

  20. Stable doping of carbon nanotubes via molecular self assembly

    Energy Technology Data Exchange (ETDEWEB)

    Lee, B.; Chen, Y.; Podzorov, V., E-mail: podzorov@physics.rutgers.edu [Department of Physics and Institute for Advanced Materials and Devices for Nanotechnology, Rutgers University, New Jersey 08854 (United States); Cook, A.; Zakhidov, A. [Department of Physics and NanoTech Institute, University of Texas at Dallas, Richardson, Texas 75083 (United States)

    2014-10-14

    We report a novel method for stable doping of carbon nanotubes (CNT) based on methods of molecular self assembly. A conformal growth of a self-assembled monolayer of fluoroalkyl trichloro-silane (FTS) at CNT surfaces results in a strong increase of the sheet conductivity of CNT electrodes by 60–300%, depending on the CNT chirality and composition. The charge carrier mobility of undoped partially aligned CNT films was independently estimated in a field-effect transistor geometry (~100 cm²V⁻¹s⁻¹). The hole density induced by the FTS monolayer in CNT sheets is estimated to be ~1.8 ×10¹⁴cm⁻². We also show that FTS doping of CNT anodes greatly improves the performance of organic solar cells. This large and stable doping effect, easily achieved in large-area samples, makes this approach very attractive for applications of CNTs in transparent and flexible electronics.

  1. Molecular dynamics analysis on impact behavior of carbon nanotubes

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • We present an analytical solution of impact based on two degree of freedom model. • The accuracy is verified by Molecular dynamics simulations. • The effects of the small-size effects on the dynamic deflections are investigated. • The relative motion is also accounted that is due to local indentation. - Abstract: Dynamic analysis of impact of a nanoparticle on carbon nanotubes is investigated based on two degree of freedom model. The accuracy and stability of the present methods are verified by molecular dynamics (MD) simulations. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (length/diameter). Besides, the influences of velocity of impactor on the dynamic deflections are studied. It is shown that the dynamic behavior on the armchair and zigzag single-walled carbon nanotubes are almost similar. Finally, by making use of the above MD simulation and theoretical results some insight has been obtained about the dynamic characteristics of the impact problems of nanobeam structures. Nonlocal Timoshenko beam models TBT2 should be employed for an accurate prediction of the dynamic deflection rather than nonlocal Euler–Bernoulli beam models EBT2 which ignores the effects of transverse shear deformation and rotary inertia that is especially significant for short beams. The results from nonlocal EBT2 and TBT2 models demonstrated good agreement with MD simulation. The EBT2 and TBT2 models also account for the relative motion between the nanoparticle and the nanobeam that is due to local indentation as can be seen in MD simulation

  2. Molecular dynamics analysis on impact behavior of carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Seifoori, Sajjad, E-mail: sajjad.seifoori@vru.ac.ir

    2015-01-30

    Graphical abstract: - Highlights: • We present an analytical solution of impact based on two degree of freedom model. • The accuracy is verified by Molecular dynamics simulations. • The effects of the small-size effects on the dynamic deflections are investigated. • The relative motion is also accounted that is due to local indentation. - Abstract: Dynamic analysis of impact of a nanoparticle on carbon nanotubes is investigated based on two degree of freedom model. The accuracy and stability of the present methods are verified by molecular dynamics (MD) simulations. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (length/diameter). Besides, the influences of velocity of impactor on the dynamic deflections are studied. It is shown that the dynamic behavior on the armchair and zigzag single-walled carbon nanotubes are almost similar. Finally, by making use of the above MD simulation and theoretical results some insight has been obtained about the dynamic characteristics of the impact problems of nanobeam structures. Nonlocal Timoshenko beam models TBT2 should be employed for an accurate prediction of the dynamic deflection rather than nonlocal Euler–Bernoulli beam models EBT2 which ignores the effects of transverse shear deformation and rotary inertia that is especially significant for short beams. The results from nonlocal EBT2 and TBT2 models demonstrated good agreement with MD simulation. The EBT2 and TBT2 models also account for the relative motion between the nanoparticle and the nanobeam that is due to local indentation as can be seen in MD simulation.

  3. Carbon Nanomaterials and DNA: from Molecular Recognition to Applications.

    Science.gov (United States)

    Sun, Hanjun; Ren, Jinsong; Qu, Xiaogang

    2016-03-15

    DNA is polymorphic. Increasing evidence has indicated that many biologically important processes are related to DNA's conformational transition and assembly states. In particular, noncanonical DNA structures, such as the right-handed A-form, the left-handed Z-form, the triplex, the G-quadruplex, the i-motif, and so forth, have been specific targets for the diagnosis and therapy of human diseases. Meanwhile, they have been widely used in the construction of smart DNA nanomaterials and nanoarchitectures. As rising stars in materials science, the family of carbon nanomaterials (CNMs), including two-dimensional graphene, one-dimensional carbon nanotubes (CNTs), and zero-dimensional graphene or carbon quantum dots (GQDs or CQDs), interact with DNA and are able to regulate the conformational transitions of DNA. The interaction of DNA with CNMs not only opens new opportunities for specific molecular recognition, but it also expands the promising applications of CNMs from materials science to biotechnology and biomedicine. In this Account, we focus on our contributions to the field of interactions between CNMs and DNA in which we have explored their promising applications in nanodevices, sensing, materials synthesis, and biomedicine. For one-dimensional CNTs, two-dimensional graphene, and zero-dimensional GQDs and CQDs, the basic principles, binding modes, and applications of the interactions between CNMs and DNA are reviewed. We aim to give prominence to the important status of CNMs in the field of molecular recognition for DNA. First, we summarized our discovery of the interactions between single-walled carbon nanotubes (SWNTs) with duplex, triplex, and human telomeric i-motif DNA and their interesting applications. For example, SWNTs are the first chemical agents that can selectively stabilize human telomeric i-motif DNA and induce its formation under physiological conditions. On the basis of this principle, two types of nanodevices were designed. One was used for

  4. Carbon nanodots as molecular scaffolds for development of antimicrobial agents.

    Science.gov (United States)

    Ngu-Schwemlein, Maria; Chin, Suk Fun; Hileman, Ryan; Drozdowski, Chris; Upchurch, Clint; Hargrove, April

    2016-04-01

    We report the potential of carbon nanodots (CNDs) as a molecular scaffold for enhancing the antimicrobial activities of small dendritic poly(amidoamines) (PAMAM). Carbon nanodots prepared from sago starch are readily functionalized with PAMAM by using N-ethyl-N'-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC) and N-hydroxysuccinimide (NHS). Electron microscopy images of these polyaminated CNDs show that they are approximately 30-60nm in diameter. Infrared and fluorescence spectroscopy analyses of the water-soluble material established the presence of the polyamidoaminated moiety and the intrinsic fluorescence of the nanodots. The polyaminated nanodots (CND-PAM1 and CND-PAM2) exhibit in vitro antimicrobial properties, not only to non-multidrug resistant bacteria but also to the corresponding Gram-negative multidrug bacteria. Their minimum inhibitory concentration (MIC) ranges from 8 to 64μg/mL, which is much lower than that of PAMAM G1 or the non-active PAMAM G0 and CNDs. Additionally, they show synergistic effect in combination with tetracycline or colistin. These preliminary results imply that CNDs can serve as a promising scaffold for facilitating the rational design of antimicrobial materials for combating the ever-increasing threat of antibiotic resistance. Moreover, their fluorescence could be pertinent to unraveling their mode of action for imaging or diagnostic applications. PMID:26923697

  5. Laser ablation molecular isotopic spectrometry of carbon isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Bol' shakov, Alexander A. [Applied Spectra, Inc., Fremont, CA (United States); Jain, Jinesh [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Russo, Richard E. [Applied Spectra, Inc., Fremont, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); McIntyre, Dustin [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Mao, Xianglei [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2015-08-28

    Quantitative determination of carbon isotopes using Laser Ablation Molecular Isotopic Spectrometry (LAMIS) is described. Optical emission of diatomic molecules CN and C2 is used in these measurements. Two quantification approaches are presented:empirical calibration of spectra using a set of reference standards and numerical fitting of a simulated spectrum to the experimental one. Formation mechanisms of C2 and CN in laser ablation plasma are briefly reviewed to provide insights for implementation of LAMIS measurements. A simulated spectrum of the 12C2 Swan system was synthesized using four constituents within 473.5–476.5 nm. Simulation included three branches of 12C2 (1-0), branches R(0-0) and R(1-1), and branch P(9-8) of 12C2. Spectral positions of the tail lines in R(0-0) and R(1-1) were experimentally measured, since they were not accurately known before. The Swan band (1-0) of the isotopologue 13C12C was also simulated. Fitting to the experimental spectrumyielded the ratio 13C/12C = 1.08% in a good agreement with measurements by isotope ratio mass spectrometry. LAMIS promises to be useful in coal, oil and shale exploration, carbon sequestration monitoring, and agronomy studies

  6. Laser ablation molecular isotopic spectrometry of carbon isotopes

    Science.gov (United States)

    Bol‧shakov, Alexander A.; Mao, Xianglei; Jain, Jinesh; McIntyre, Dustin L.; Russo, Richard E.

    2015-11-01

    Quantitative determination of carbon isotopes using Laser Ablation Molecular Isotopic Spectrometry (LAMIS) is described. Optical emission of diatomic molecules CN and C2 is used in these measurements. Two quantification approaches are presented: empirical calibration of spectra using a set of reference standards and numerical fitting of a simulated spectrum to the experimental one. Formation mechanisms of C2 and CN in laser ablation plasma are briefly reviewed to provide insights for implementation of LAMIS measurements. A simulated spectrum of the 12C2 Swan system was synthesized using four constituents within 473.5-476.5 nm. Simulation included three branches of 12C2 (1-0), branches R(0-0) and R(1-1), and branch P(9-8) of 12C2. Spectral positions of the tail lines in R(0-0) and R(1-1) were experimentally measured, since they were not accurately known before. The Swan band (1-0) of the isotopologue 13C12C was also simulated. Fitting to the experimental spectrum yielded the ratio 13C/12C = 1.08% in a good agreement with measurements by isotope ratio mass spectrometry. LAMIS promises to be useful in coal, oil and shale exploration, carbon sequestration monitoring, and agronomy studies.

  7. Single-walled carbon nanotube based molecular switch tunnel junctions.

    Science.gov (United States)

    Diehl, Michael R; Steuerman, David W; Tseng, Hsian-Rong; Vignon, Scott A; Star, Alexander; Celestre, Paul C; Stoddart, J Fraser; Heath, James R

    2003-12-15

    This article describes two-terminal molecular switch tunnel junctions (MSTJs) which incorporate a semiconducting, single-walled carbon nanotube (SWNT) as the bottom electrode. The nanotube interacts noncovalently with a monolayer of bistable, nondegenerate [2]catenane tetracations, self-organized by their supporting amphiphilic dimyristoylphosphatidyl anions which shield the mechanically switchable tetracations from a two-micrometer wide metallic top electrode. The resulting 0.002 micron 2 area tunnel junction addresses a nanometer wide row of approximately 2000 molecules. Active and remnant current-voltage measurements demonstrated that these devices can be reconfigurably switched and repeatedly cycled between high and low current states under ambient conditions. Control compounds, including a degenerate [2]catenane, were explored in support of the mechanical origin of the switching signature. These SWNT-based MSTJs operate like previously reported silicon-based MSTJs, but differently from similar devices incorporating bottom metal electrodes. The relevance of these results with respect to the choice of electrode materials for molecular electronics devices is discussed. PMID:14714382

  8. The Number Field Sieve for Discrete Logarithms

    OpenAIRE

    Haarberg, Henrik Røst

    2016-01-01

    We present two general number field sieve algorithms solving the discrete logarithm problem in finite fields. The first algorithm presented deals with discrete logarithms in prime fields, while the second considers prime power fields. We prove, using the standard heuristic, that these algorithms will run in sub-exponential time. We also give an overview of different index calculus algorithms solving the discrete logarithm problem efficiently for different possible relations between th...

  9. Eigenvalues in the large sieve inequality

    OpenAIRE

    Ramaré, Olivier

    2007-01-01

    We provide some evidence that the eigenvalues of the hermitian form $\\sum_{a/q}|\\sum_{n\\le N}\\varphi_ne(na/q)|^2$ tend to have a limit distribution when $N$ and $Q$ go simultaneously to infinity in such a way that $N/Q^2$ tends to a constant. We also present some background material, as well as a large sieve equality, when $N\\Log^7 N = o(Q)$, that follows from our results.

  10. Multiwalled carbon nanotubes as masks against carbon and argon irradiation. A molecular dynamics study

    Science.gov (United States)

    Denton, Cristian D.; Moreno-Marín, Juan Carlos; Heredia-Avalos, Santiago

    2016-04-01

    Experiments showed that multiwalled carbon nanotubes (MWCNT) can be used as masks against irradiation to create metallic nanowires in a substrate. In order to understand the limitations of this application, it is interesting to know the energy and number of carbon atoms emerging from the MWCNT after the irradiation and how the structure of the MWCNT is modified. Using a molecular dynamics code that we have previously developed, we have simulated the continuous irradiation of MWCNT with carbon and argon projectiles. We have obtained that the use of carbon instead of argon to irradiate the MWCNT increases de effectiveness of the MWCNTs as masks, due to the ability of the carbon projectiles to be part of the MWCNT structure and partially mend the damage produced during irradiation. We have analyzed the number, energy, and spatial distribution of the recoils generated during irradiation and the change of the MWCNT structure as a function of the incident energy (100 and 500 eV), fluence (up to 4.5 ·1015ions /cm2), and number of shells (up to 5-shells) of the MWCNT. These results determine the effectiveness of MWCNT as a mask, being useful to understand whether the atoms emerging from the MWCNT produce damage in the substrate or not. We find that for carbon projectiles the efficiency of MWCNT as masks does not depend much on the fluence, but on the number of nanotube shells and projectile incident energy. On the other hand, for a given nanotube and fluence, we observe a threshold incident energy below which the nanotube acts as a perfect mask.

  11. Molecular and carbon isotopic compositions of gas inclusions of deep carbonate rocks in the Tarim Basin

    Institute of Scientific and Technical Information of China (English)

    ZHOU Shixin; WANG Xianbin; MENG Zifang; LI Yuan; Paul Farrimond; LI Liwu; DUAN Yi

    2004-01-01

    Gaseous components of gas inclusions in deep carbonate rocks (>5700 m) from the Tacan 1 well were analyzed by online mass spectrometry by means of either the stepwise heating technique or vacuum electromagnetism crushing. The carbon isotopic compositions of gases released by vacuum electromagnetism crushing were also measured. Although the molecular compositions of gas inclusions show differences between the two methods, the overall characteristics are that gas inclusions mainly contain CO2, whilst hydrocarbon gases, such as CH4, C2H6 and C3H8, are less abundant. The content of CO is higher in the stepwise heating experiment than that in the method of vacuum electromagnetism crushing, and there are only minor amounts of N2, H2 and O2 in gas inclusions. Methane δ13C values of gas inclusions in Lower Ordovician and Upper Cambrian rocks (from 5713.7 to 6422 m; -52‰-63‰) are similar to those of bacterial methane, but their chemical compositions do not exhibit the dry character in comparison with biogenic gases. These characteristics of deep gas inclusions may be related to the migration fractionation. Some deep natural gases with light carbon isotopic characteristics in the Tazhong Uplift may have a similar origin. The δ13C1 values of gas inclusions in Lower Cambrian rocks (7117-7124 m) are heavier (-39‰), consistent with highly mature natural gases. Carbon isotopic compositions of CO2 in the gas inclusions of deep carbonate rocks are similar (from -4‰ to -13‰) to those of deep natural gases, indicating predominantly an inorganic origin.

  12. 2D IMAGE BASED SIEVING FOR PARTICLE AGGREGATE GRADATION

    Institute of Scientific and Technical Information of China (English)

    Chen Ken; John Zaniewski; Zhao Pan; Yang Ren'er

    2008-01-01

    Acquiring the size gradation for particle aggregates is a common practice in the granule related industry, and mechanical sieving or screening has been the normal method. Among many drawbacks of this conventional means, the major ones are time-consuming, labor-intensive, and being unable to provide real-time feedback for process control. In this letter, an optical sieving approach is introduced. The two-dimensional images are used to develop methods for inferring particle volume and sieving behavior for gradation purposes. And a combination of deterministic and probabilistic methods is described to predict the sieving behaviors of the particles and to construct the gradation curves for the aggregate sample. Comparison of the optical sieving with standard mechanical sieving shows good correlation.

  13. Cyclic sieving and rational Catalan theory

    OpenAIRE

    Bodnar, Michelle; Rhoades, Brendon

    2015-01-01

    Let $a < b$ be coprime positive integers. Armstrong, Rhoades, and Williams defined a set $\\mathsf{NC}(a,b)$ of `rational noncrossing partitions', which form a subset of the ordinary noncrossing partitions of $\\{1, 2, \\dots, b-1\\}$. Confirming a conjecture of Armstrong et. al., we prove that $\\mathsf{NC}(a,b)$ is closed under rotation and prove an instance of the cyclic sieving phenomenon for this rotational action. We also define a rational generalization of the $\\mathfrak{S}_a$-noncrossing p...

  14. Polyethylene Oxide (PEO) and Polyethylene Glycol (PEG) Polymer Sieving Matrix for RNA Capillary Electrophoresis

    OpenAIRE

    Yamaguchi, Yoshinori; Li, Zhenqing; Zhu, Xifang; Liu, Chenchen; Zhang, Dawei; Dou, Xiaoming

    2015-01-01

    The selection of sieving polymer for RNA fragments separation by capillary electrophoresis is imperative. We investigated the separation of RNA fragments ranged from 100 to 10,000 nt in polyethylene glycol (PEG) and polyethylene oxide (PEO) solutions with different molecular weight and different concentration. We found that the separation performance of the small RNA fragments (4000 nt) deteriorated in PEG/PEO solutions when the concentration was above 1.0%/0.6%, respectively. By double logar...

  15. Dielectric constants of binary mixtures of propylene carbonate with dimethyl carbonate and ethylene carbonate from molecular dynamics simulation: comparison between non-polarizable and polarizable force fields

    Science.gov (United States)

    Lee, Sanghun; Park, Sung Soo

    2013-01-01

    Using non-polarizable and polarizable molecular dynamics simulations, binary mixtures of propylene carbonate + dimethyl carbonate and propylene carbonate + ethylene carbonate with various compositions were investigated. The polarizable model produces more reasonable estimation of dielectric constants than the non-polarizable model; however, combining the electronic continuum model with the non-polarizable MD improves the comparison between the two models. Fair agreement was found between the results from these simulations and available experimental data. In addition, for a better understanding of the mixing behaviour, the excess dielectric constants over the entire composition were calculated. By comparison of the two mixtures in various mole fractions, distinctive mixing behaviours of propylene carbonate + dimethyl carbonate (poorly symmetric mixture) and propylene carbonate + ethylene carbonate (highly symmetric mixture) were observed.

  16. Computational sieving applied to some classical number-theoretic problems

    NARCIS (Netherlands)

    Riele, H.J.J. te

    1998-01-01

    Many problems in computational number theory require the application of some sieve. Efficient implementation of these sieves on modern computers has extended our knowledge of these problems considerably. This is illustrated by three classical problems: the Goldbach conjecture, factoring large number

  17. Computational sieving applied to some classical number-theoretic problems

    OpenAIRE

    Riele, te, H.

    1999-01-01

    Many problems in computational number theory require the application of some sieve. Efficient implementation of these sieves on modern computers has extended our knowledge of these problems considerably. This is illustrated by three classical problems: the Goldbach conjecture, factoring large numbers, and computing the summatory function of the M'{obius function.

  18. Molecular dynamics simulation on mechanical property of carbon nanotube torsional deformation

    Institute of Scientific and Technical Information of China (English)

    Chen Ming-Jun; Liang Ying-Chun; Li Hong-Zhu; Li Dan

    2006-01-01

    In this paper torsional deformation of the carbon nanotubes is simulated by molecular dynamics method. The Brenner potential is used to set up the simulation system. Simulation results show that the carbon nanotubes can bear larger torsional deformation, for the armchair type (10,10) single wall carbon nanotubes, with a yielding phenomenon taking place when the torsional angle is up to 63°(1.1rad). The influence of carbon nanotube helicity in torsional deformation is very small. The shear modulus of single wall carbon nanotubes should be several hundred GPa, not 1 GPa as others reports.

  19. Using Pyrolysis Molecular Beam Mass Spectrometry to Characterize Soil Organic Carbon in Native Prairie Soils

    Science.gov (United States)

    The objective of this study was to characterize soil organic carbon (SOC) with pyrolysis molecular beam mass spectrometry (py-MBMS) and then to determine correlations between the mass spectra and associated soil characterization data. Both soil carbon chemistry and the organic forms in which SOC is...

  20. Subnanometer Two-Dimensional Graphene Oxide Channels for Ultrafast Gas Sieving.

    Science.gov (United States)

    Shen, Jie; Liu, Gongping; Huang, Kang; Chu, Zhenyu; Jin, Wanqin; Xu, Nanping

    2016-03-22

    Two-dimensional (2D) materials with atomic thickness and extraordinary physicochemical properties exhibit unique mass transport behaviors, enabling them as emerging nanobuilding blocks for separation membranes. Engineering 2D materials into membrane with subnanometer apertures for precise molecular sieving remains a great challenge. Here, we report rational-designing external forces to precisely manipulate nanoarchitecture of graphene oxide (GO)-assembled 2D channels with interlayer height of ∼0.4 nm for fast transporting and selective sieving gases. The external forces are synergistic to direct the GO nanosheets stacking so as to realize delicate size-tailoring of in-plane slit-like pores and plane-to-plane interlayer-galleries. The 2D channels endow GO membrane with excellent molecular-sieving characteristics that offer 2-3 orders of magnitude higher H2 permeability and 3-fold enhancement in H2/CO2 selectivity compared with commercial membranes. Formation mechanism of 2D channels is proposed on the basis of the driving forces, nanostructures, and transport behaviors. PMID:26866661

  1. On ciliary pumping and sieving in bryozoans

    DEFF Research Database (Denmark)

    Larsen, Poul Scheel; Riisgård, H. U.

    2002-01-01

    result of water currents driven out between tentacles by the water pumping lateral cilia, is characterised by nearly parabolic profiles with highest velocity along the centreline of the lophophore. In intact animals, the centreline velocity first increases from its value at the inlet to a maximal value...... relation between velocity distribution in the lophophore and variation of pumping rate along tentacles. Typical variations are given and compared to those obtained by a more accurate two-dimensional numerical solution. Based on observed velocity distributions in the lophophore, particle tracks and tentacle...... in the absence of a particle. This is hypothesised to stimulate the sensing mechanism triggering observed flicks. The energy cost of pumping is estimated at 1 to 4% of the metabolic power of a "standard" zooid. Keywords: Feeding in bryozoans; Flow in lophophore; Ciliary sieving; Particle retention...

  2. On ciliary pumping and sieving in bryozoans

    DEFF Research Database (Denmark)

    Larsen, Poul Scheel; Riisgård, H. U.

    result of water currents driven out between tentacles by the water pumping lateral cilia, is characterised by nearly parabolic profiles with highest velocity along the centreline of the lophophore. In intact animals, the centreline velocity first increases from its value at the inlet to a maximal value...... relation between velocity distribution in the lophophore and variation of pumping rate along tentacles. Typical variations are given and compared to those obtained by a more accurate two-dimensional numerical solution. Based on observed velocity distributions in the lophophore, particle tracks and tentacle...... in the absence of a particle. This is hypothesised to stimulate the sensing mechanism triggering observed flicks. The energy cost of pumping is estimated at 1 to 4% of the metabolic power of a "standard" zooid. Keywords: Feeding in bryozoans; Flow in lophophore; Ciliary sieving; Particle retention...

  3. Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

    Science.gov (United States)

    Srivastava, Deepak; Menon, Madhu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

    2001-01-01

    The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

  4. Inelastic Neutron-Scattering Of Molecular-Hydrogen In Amorphous Hydrogenated Carbon.

    OpenAIRE

    Honeybone, P.J.R.; Newport, Robert J; Howells, W. S.; Tomkinson, John; Bennington, S.M.; Revell, P.J.

    1991-01-01

    We have, by use of inelastic neutron scattering, detected the presence of molecular hydrogen in amorphous hydrogenated car-bon. We have found the hydrogen to be in a high-pressure, asymmetric environment formed by the compressive stresses in the a-C: H films. On comparing two samples, we have also found that the sample with higher molecular hydrogen concentration has a lower total hydrogen composition. This is caused by a higher network density, trapping the molecular hydrogen during network ...

  5. Source Molecular Effect on Amorphous Carbon Film Deposition

    OpenAIRE

    Kawazoe, Hiroki; Inayoshi, Takanori; Shinohara, Masanori; Matsuda, Yoshinobu; Fujiyama, Hiroshi; Nitta, Yuki; Nakatani, Tatsuyuki

    2009-01-01

    We investigated deposition process of amorphous carbon films using acetylene and methane as a source molecule, by using infrared spectroscopy in multiple internal reflection geometry (MIR-IRAS). We found that deposited film structures were different due to source molecules.

  6. Equivalent electric circuit of a carbon nanotube based molecular conductor

    CERN Document Server

    Yam, ChiYung; Wang, Fan; Li, Xiaobo; Chen, GuanHua; Zheng, Xiao; Matsuda, Yuki; Tahir-Kheli, Jamil; Goddard, William A

    2008-01-01

    We apply our first-principles method to simulate the transient electrical response through carbon nanotube based conductors under time-dependent bias voltages, and report the dynamic conductance for a specific system. We find that the electrical response of the carbon nanotube device can be mapped onto an equivalent classical electric circuit. This is confirmed by studying the electric response of a simple model system and its equivalent circuit.

  7. On the amount of sieving in factorization methods

    OpenAIRE

    Ekkelkamp, Willemina Hendrika

    2010-01-01

    Factorization methods, such as the quadratic sieve and the number field sieve, spend a lot of time on the sieving step, in which the necessary relations are collected for factoring the given number N. Relations are smooth or k-semismooth numbers (numbers with either all prime factors below some bound or all with the exception of at most k prime factors that do not exceed a second bound) or pairs of these type of numbers. In this thesis, we predict the amount of k-semismooth numbers needed to ...

  8. Chemical analysis and molecular models for calcium-oxygen-carbon interactions in black carbon found in fertile Amazonian anthrosoils.

    Science.gov (United States)

    Archanjo, Braulio S; Araujo, Joyce R; Silva, Alexander M; Capaz, Rodrigo B; Falcão, Newton P S; Jorio, Ado; Achete, Carlos A

    2014-07-01

    Carbon particles containing mineral matter promote soil fertility, helping it to overcome the rather unfavorable climate conditions of the humid tropics. Intriguing examples are the Amazonian Dark Earths, anthropogenic soils also known as "Terra Preta de Índio'' (TPI), in which chemical recalcitrance and stable carbon with millenary mean residence times have been observed. Recently, the presence of calcium and oxygen within TPI-carbon nanoparticles at the nano- and mesoscale ranges has been demonstrated. In this work, we combine density functional theory calculations, scanning transmission electron microscopy, energy dispersive X-ray spectroscopy, Fourier transformed infrared spectroscopy, and high resolution X-ray photoelectron spectroscopy of TPI-carbons to elucidate the chemical arrangements of calcium-oxygen-carbon groups at the molecular level in TPI. The molecular models are based on graphene oxide nanostructures in which calcium cations are strongly adsorbed at the oxide sites. The application of material science techniques to the field of soil science facilitates a new level of understanding, providing insights into the structure and functionality of recalcitrant carbon in soil and its implications for food production and climate change. PMID:24892495

  9. Single-Wall Carbon Nanotube Growth from Graphite Layers-a Tight Binding Molecular Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    Yuntuan FANG; Min ZHU; Yongshun WANG

    2003-01-01

    The growth of single-wall carbon nanotube from graphite layers is studied by tight binding molecular dynamics simulation. Given temperature of 2500 K or 3500 K and an interval of 0.25 nm for the two layers of graphite, a single-wall carbon nanotube with a zigzag shell will be produced. On the other conditions the carbon nanotube cannot grow or grows with too many defects. All carbon nanotube ends have pentagons which play an important role during the tube ends closing.

  10. Sampling and monitoring of carbon-14 in gaseous effluents from nuclear facilities

    International Nuclear Information System (INIS)

    This study reviews the possibilities from sampling and monitoring C-14 in gaseous effluents from nuclear facilities. After oxidation of various forms of carbon-14 in the off-gas into CO2 three main processes for trapping are used either separately or in combination. These are sorption, freezing and chemical processes. Absorption in alkaline solutions or solids or molecular sieve adsorption are the most frequently used methods. The main counting methods used are gas proportional counting and liquid scintillation counting

  11. Molecular switches in carbon-rich organometallic compounds: Theoretical aspects

    Energy Technology Data Exchange (ETDEWEB)

    Costuas, Karine, E-mail: kcostuas@univ-rennes1.fr [Sciences chimiques de Rennes, UMR 6226 CNRS - Université de Rennes 1, Avenue du Général Leclerc F-35042 Rennes (France)

    2015-01-22

    Organometallic complexes associated with an appropriate choice of ancillary ligands reveal to have a wide range of physical properties leading to promising applications when incorporated in nano-size devices. The challenge is to design innovative multifunctional compounds based on redox active carbon-rich organometallics associated with spin carriers and/or photochromic units. A multidisciplinary approach in this area has proved to be efficient in a series a systems combining carbon-rich bridging ligands and redox metallic moieties. In this domain, the role of theoretical investigations based on quantum mechanics tools have a crucial role in rationalizing and in helping designing systems possessing target properties.

  12. Molecular switches in carbon-rich organometallic compounds: Theoretical aspects

    International Nuclear Information System (INIS)

    Organometallic complexes associated with an appropriate choice of ancillary ligands reveal to have a wide range of physical properties leading to promising applications when incorporated in nano-size devices. The challenge is to design innovative multifunctional compounds based on redox active carbon-rich organometallics associated with spin carriers and/or photochromic units. A multidisciplinary approach in this area has proved to be efficient in a series a systems combining carbon-rich bridging ligands and redox metallic moieties. In this domain, the role of theoretical investigations based on quantum mechanics tools have a crucial role in rationalizing and in helping designing systems possessing target properties

  13. Centrifugal Sieve for Size-Segregation/ Beneficiation of Regolith Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Utilizing centrifugal force as the primary body-force, combined with both shearing flow and vibratory motion the proposed centrifugal-sieve separators can provide...

  14. On the range of validity of the autoregressive sieve bootstrap

    CERN Document Server

    Kreiss, Jens-Peter; Politis, Dimitris N; 10.1214/11-AOS900

    2012-01-01

    We explore the limits of the autoregressive (AR) sieve bootstrap, and show that its applicability extends well beyond the realm of linear time series as has been previously thought. In particular, for appropriate statistics, the AR-sieve bootstrap is valid for stationary processes possessing a general Wold-type autoregressive representation with respect to a white noise; in essence, this includes all stationary, purely nondeterministic processes, whose spectral density is everywhere positive. Our main theorem provides a simple and effective tool in assessing whether the AR-sieve bootstrap is asymptotically valid in any given situation. In effect, the large-sample distribution of the statistic in question must only depend on the first and second order moments of the process; prominent examples include the sample mean and the spectral density. As a counterexample, we show how the AR-sieve bootstrap is not always valid for the sample autocovariance even when the underlying process is linear.

  15. Ionized carbon in side-illuminated molecular clouds

    International Nuclear Information System (INIS)

    The C II fine-structure line has been observed in five sources for which the ionization front/molecular cloud interface is viewed approximately edge-on. The LSR velocity of the C II emission is generally in good agreement with that observed for molecular species such as CO. However, the observed linewidths of 3-14 km/s are typically wider than those of molecular lines and often show rapid spatial variations in the observed regions. The C II brightness temperature are typically equal to or slightly higher than the dust temperature at all locations observed. In the optically thin approximation, C II excitation temperatures are 100 K or more and column densities are 10 to the 18th/sq cm for all sources except M17, which has a more intense and complicated line profile with a larger spatial extent than any other source observed. 58 refs

  16. Reactions of carbon atoms in pulsed molecular beams

    Energy Technology Data Exchange (ETDEWEB)

    Reisler, H. [Univ. of Southern California, Los Angeles (United States)

    1993-12-01

    This research program consists of a broad scope of experiments designed to unravel the chemistry of atomic carbon in its two spin states, P and D, by using well-controlled initial conditions and state-resolved detection of products. Prerequisite to the proposed studies (and the reason why so little is known about carbon atom reactions), is the development of clean sources of carbon atoms. Therefore, in parallel with the studies of its chemistry and reaction dynamics, the authors continuously explore new, state-specific and efficient ways of producing atomic carbon. In the current program, C({sup 3}P) is produced via laser ablation of graphite, and three areas of study are being pursued: (i) exothermic reactions with small inorganic molecules (e.g., O{sub 2}, N{sub 2}O, NO{sub 2}) that can proceed via multiple pathways; (ii) the influence of vibrational and translational energy on endothermic reactions involving H-containing reactants that yield CH products (e.g., H{sub 2}O H{sub 2}CO); (iii) reactions of C({sup 3}P) with free radicals (e.g., HCO, CH{sub 3}O). In addition, the authors plan to develop a source of C({sup 1}D) atoms by exploiting the pyrolysis of diazotetrazole and its salts in the ablation source. Another important goal involves collaboration with theoreticians in order to obtain relevant potential energy surfaces, rationalize the experimental results and predict the roles of translational and vibrational energies.

  17. A molecular organic carbon isotope record of Miocene climate changes

    NARCIS (Netherlands)

    Schoell, M.; Schouten, S.; Sinninghe Damsté, J.S.; Leeuw, J.W. de; Summons, R.E.

    1994-01-01

    The difference in carbon-13 (13C) contents of hopane and sterane biomarkers in the Monterey formation (Naples Beach, California) parallels the Miocene inorganic record of the change in 18O (δ18O), reflecting the Miocene evolution from a well-mixed to a highly stratified photic zone (upper 100 meters

  18. On the range of validity of the autoregressive sieve bootstrap

    OpenAIRE

    Kreiss, Jens-Peter; Paparoditis, Efstathios; Politis, Dimitris N.

    2012-01-01

    We explore the limits of the autoregressive (AR) sieve bootstrap, and show that its applicability extends well beyond the realm of linear time series as has been previously thought. In particular, for appropriate statistics, the AR-sieve bootstrap is valid for stationary processes possessing a general Wold-type autoregressive representation with respect to a white noise; in essence, this includes all stationary, purely nondeterministic processes, whose spectral density is everywhere positive....

  19. Molecular Dynamics Simulation of Formaldehyde Adsorption and Diffusion in Single-Wall Carbon Nanotube

    Institute of Scientific and Technical Information of China (English)

    Pin Lv; Zhenan Tang; Jun Yu; Yanbing Xue

    2006-01-01

    For gas sensor application, adsorption and diffusion of formaldehyde gas in single-wall carbon nanotube were investigated by using molecular dynamics simulation. The conformations of formaldehyde molecule adsorbed in carbon nanotube were optimized according to principle of minimum energy. The axis of conformatiot is parallel to the axis of carbon nanotube and about 0.3 nm~0.4 nm away from carbon nanotube wall. The conformation, which is different from that of the formaldehyde molecule in the gas-phase, rotates around carbon nanotube axis. The adsorption energy and diffusivity of formaldehyde molecule in single-wall carbon nanotube is of-56.2 kJ/mol and of 0.2× 10-4 cm2/s, respectively.

  20. Molecular dynamics of bimolecular reactions : the equilibrium constant of dimerisation of carbon dioxide : rebinding molecular dynamics of nitric oxide to the V68F myoglobin mutant

    OpenAIRE

    Tsintsarska, Stefka

    2007-01-01

    1.1 Carbon dioxide 1.1.1 Significance Theoretical and experimental investigations of weakly bound molecular complexes are of fundamental importance for understanding of molecular interactions responsible for properties of condensed phases. The carbon dioxide clusters provide a simple model for such studies. Carbon dioxide has been a subject of many papers in recent years. Some deal with its role in the biosphere, mainly the greenhouse effect. The greenhouse effect is the ris...

  1. Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash (Technical Monitor)

    1998-01-01

    The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

  2. Molecular dynamics study of Ar flow and He flow inside carbon nanotube junction as a molecular nozzle and diffuser

    Directory of Open Access Journals (Sweden)

    Itsuo Hanasaki, Akihiro Nakatani and Hiroshi Kitagawa

    2004-01-01

    Full Text Available A carbon nanotube junction consists of two connected nanotubes with different diameters. It has been extensively investigated as a molecular electronic device since carbon nanotubes can be metallic and semiconductive, depending on their structure. However, a carbon nanotube junction can also be viewed as a nanoscale nozzle andv diffuser. Here, we focus on the nanotube junction from the perspective of an intersection between machine, material and device. We have conducted a molecular dynamics simulation of the molecular flow inside a modeled (12,12–(8,8 nanotube junction. A strong gravitational field and a periodic boundary condition are applied in the flow direction. We investigated dense-Ar flows and dense-He flows while controlling the temperature of the nanotube junction. The results show that Ar atoms tend to be near to the wall and the density of the Ar is higher in the wide (12,12 nanotube than in the narrow (8,8 nanotube, while it is lower in the wide tube when no flow occurs. The streaming velocities of both the Ar and the He are higher in the narrow nanotube than in the wide nanotube, but the velocity of the Ar is higher than the velocity of the He and the temperature of the flowing Ar is higher than the temperature of the He when the same magnitude of gravitational field is applied.

  3. Direct Observation of Molecular Oxygen Production from Carbon Dioxide

    CERN Document Server

    Larimian, Seyedreza; Mai, Sebastian; Marquetand, Philipp; González, Leticia; Baltuška, Andrius; Kitzler, Markus; Xie, Xinhua

    2016-01-01

    Oxygen ($O_2$) is one of the most important elements required to sustain life. The concentration of $O_2$ on Earth has been accumulated over millions of years and has a direct connection with that of $CO_2$. Further, $CO_2$ plays an important role in many other planetary atmospheres. Therefore, molecular reactions involving $CO_2$ are critical for studying the atmospheres of such planets. Existing studies on the dissociation of $CO_2$ are exclusively focused on the C--O bond breakage. Here we report first experiments on the direct observation of molecular Oxygen formation from $CO_2$ in strong laser fields with a reaction microscope. Our accompanying simulations suggest that $CO_2$ molecules may undergo bending motion during and after strong-field ionization which supports the molecular Oxygen formation process. The observation of the molecular Oxygen formation from $CO_2$ may trigger further experimental and theoretical studies on such processes with laser pulses, and provide hints in studies of the $O_2$ an...

  4. Framework redox sites in nanoporous molecular sieve catalyst

    Science.gov (United States)

    Nguyen, Khanh Dieu Hong

    The work described in this thesis is concerned with the characterisation of metal ions substituted nanosporous materials. The first chapter deals with the introduction to nanoporous materials, with historical background, structural chemistry, synthetic methods and catalytic applications. The second chapter describes the experiment techniques for synthesis and characterization throughout this work with background of theory, applications, equipment used and useful information achieved from each technique. Chapter 3 deals with the study of cobalt ions substituted microporous aluminophosphate material. Here the main aim is to understand the effect of synthesis condition used in preparing CoAlPO-34, CoSAPO-34 and SAPO-34 materials on the particle size, nano-structure stability and more importantly the oxidation-reduction chemistry of cobalt ions. XRD, SEM, EDX and in situ XRD/EXAFS techniques were used to charactersize the materials in detail. It was found, using microscopy and in situ XRD/EXAFS technique, that when CoAlPO or CoSAPO-34 materials are prepared around pH 7.5, the system has small particles, with good structural stability and complete redox chemistry of cobalt ions. Chapter 4 describes the results obtained from the in situ studies of iron substituted A1PO-5. A1PO-5 samples were synthesized by the hydrothermal reaction of a gel mixture with different templates and different Fe content. These materials were studied using XRD, SEM, EDX and in situ XRD/EXAFS. Here the aim is to investigate the influence of structure directing organic template on the state of iron in the as-synthesised and calcined form. It was found that, depending on the nature of template, the coordination of Fe(III) ions change from octahedral to tetrahedral at different temperature. In situ studies of the reactivity of Ti(IV) species in the titanosilicate TS-1 material was studied using X-ray absorption near edge structure and they are described in the chapter 5. A comparison between the amorphous titanosilicate and crystalline TS-1 was made and it was found that titanium ions in amorphous material reacts much more readily with water molecules compared to crystalline counter part and this correlates with the hydrophobic character of crystalline TS-1 material. In the final chapter, 6, a brief summary and conclusions obtained from the work described in the results chapter as well as future works are given.

  5. Quantum-size effects in the titanosilicate molecular sieve

    Science.gov (United States)

    Borello, Enzo; Lamberti, Carlo; Bordiga, Silvia; Zecchina, Adriano; Areán, Carlos Otero

    1997-10-01

    The recently synthesized Engelhard titanosilicate (ETS-10) represents a material which contains in the structure well defined atomic ⋯O-Ti-O-Ti-O⋯ quantum wires embedded in a highly insulating siliceous matrix. We report and discuss the UV-Vis spectrum of this material and compare the experimentally determined optical band gap with the results predicted by simple modeling of a titanium oxide semiconductor wire unidimensionally confined by an infinite potential barrier.

  6. MCM-41 ordered mesoporous molecular sieves synthesis and characterization

    Directory of Open Access Journals (Sweden)

    Rogério A.A. Melo

    1999-07-01

    Full Text Available The aim of this work was to study the hydrothermal synthesis of Si and SiAlMCM-41 performed under both autogenic pressure and refluxing conditions. XRD data showed that the MCM-41 phase may be formed by both processes and that the synthesized material in the presence of Al and/or under reflux presents the hexagonally arrangement of less ordered mesopores. However, as verified by XRD and physisorption data, the order was improved with higher synthesis times. 29Si and 1H - 29Si C/P MAS NMR spectra showed that a great part of the Si atoms exists as silanol groups which originate resonance peaks at -110, -100 and -91 ppm. The presence of Al atoms may generate Si(3Si, Al and Si(2Si, 2Al environments which might be contributing to resonance peaks at -100 and -91 ppm. The 27Al MAS NMR spectrum of the as synthesized AlSiMCM-41 showed a resonance peak of tetrahedral framework aluminum close to 53 ppm and two others, one close to 14 ppm attributed to Al(H2O6+3 species and the other a weak signal close to 32 ppm attributed to pentacoordinated Al. 27Al MAS NMR spectra of the calcined sample showed a peak at 0 ppm corresponding to an hexacoordinated extra-framework aluminum formed during calcination.

  7. Advanced Nanostructured Molecular Sieves for Energy Efficient Industrial Separations

    Energy Technology Data Exchange (ETDEWEB)

    Kunhao Li, Michael Beaver

    2012-01-18

    Due to the very small relative volatility difference between propane and propylene, current propane/propylene separation by distillation requires very tall distillation towers (150-250 theoretical plates) and large reflux ratios (up to 15), which is considered to be the most energy consuming large-scale separation process. Adsorptive separation processes are widely considered to be more energy-efficient alternatives to distillation. However, slow diffusion kinetics/mass transport rate through the adsorbent bed often limits the performance of such processes, so further improvements are possible if intra-particle mass transfer rates can be improved. Rive Technology, Inc. is developing and commercializing its proprietary mesoporous zeolite technology for catalysis and separation. With well-controlled intracrystalline mesoporosity, diffusion kinetics through such mesoporous zeolite based catalysts is much improved relative to conventional zeolites, leading to significantly better product selectivity. This 'proof-of-principle' project (DE-EE0003470) is intended to demonstrate that Rive mesoporous zeolite technology can be extended and applied in adsorptive propane/propylene separation and lead to significant energy saving compared to the current distillation process. In this project, the mesoporous zeolite Y synthesis technology was successfully extended to X and A zeolites that are more relevant to adsorbent applications. Mesoporosity was introduced to zeolite X and A for the first time while maintaining adequate adsorption capacity. Zeolite adsorbents were tested for liquid phase separation performance using a pulse flow test unit and the test results show that the separation selectivity of the mesoporous zeolite adsorbent is much closer to optimal for a Simulated Moving Bed (SMB) separation process and the enhanced mesoporosity lead to >100% increase of overall mass transport rate for propane and propylene. These improvements will significantly improve the performance of an adsorptive separation unit for propane/propylene separation compared with traditional zeolite adsorbents. The enhanced transport will allow for more efficient utilization of a given adsorbent inventory by reducing process cycle time, allowing a faster production rate with a fixed amount of adsorbent or smaller adsorbent inventory at a fixed production rate. Smaller adsorbent inventory would also lead to significant savings in the capital cost due to smaller footprint of the equipment. Energy consumption calculation, based on the pulse test results for rived NaX zeolite adsorbent, of a hypothetical moderate-scale SMB propane/propylene separation plant that processes 6000 BPSD refinery grade propylene (70% propylene) will consume about 60-80% less energy (both re-boiler and condenser duties) compared to a C3 splitter that process the same amount of feed. This energy saving also translates to a reduction of 30,000-35,000 tons of CO2 emission per year at this moderate processing rate. The enhancement of mass transport achievable by introduction of controlled mesoporosity to the zeolite also opens the door for the technology to be applied to several other adsorption separation processes such as the separation of xylene isomers by SMB, small- and large scale production of O2/N2 from air by pressure swing adsorption, the separation of CO2 from natural gas at natural gas wellheads, and the purification of ultra-high purity H2 from the off gas produced by steam-methane-reforming.

  8. Hydrogenation of cinnamaldehyde over Pt-modified molecular sieve catalysts

    Czech Academy of Sciences Publication Activity Database

    Hájek, J.; Kumar, N.; Francová, D.; Paseka, Ivo; Maki-Arvela, P.; Salmi, T.; Murzin, DY.

    2005-01-01

    Roč. 27, č. 12 (2005), s. 1290-1295. ISSN 0930-7516 Institutional research plan: CEZ:AV0Z40320502 Keywords : Liquid-phase hydrogenation Subject RIV: CA - Inorganic Chemistry Impact factor: 0.678, year: 2005

  9. Hydrogenation of cinnamaldehyde over Pt-modified molecular sieve catalysts

    Czech Academy of Sciences Publication Activity Database

    Hájek, J.; Kumar, N.; Francová, D.; Paseka, Ivo; Maki-Arvela, P.; Salmi, T.; Murzin, DY.

    2004-01-01

    Roč. 27, č. 12 (2004), s. 1290-1295. ISSN 0930-7516 R&D Projects: GA ČR GA104/03/0409 Institutional research plan: CEZ:AV0Z4032918 Keywords : liquid-phase hydrogenation * Y-zeolite catalysts * selective hydrogenation Subject RIV: CA - Inorganic Chemistry Impact factor: 0.791, year: 2004

  10. Preparation of Zeolite Molecular Sieve by Using Hydrogel Method

    International Nuclear Information System (INIS)

    Zeolite A was synthesized from hydrogel solution which prepared from silica and alumina precursors under hydrothermal condition at atmospheric pressure. Before preparing of hydrogel solution, the amount of raw materials which used in resulting hydrogel with appropriate mole ratio was calculated by material balance. In this study,totally ten experiments were carried out for zeolite A formation. The important parameters for these experiments were the kinds of precursors,their concentration (starting material composition), synthesis time and temperature. All product samples from these experiments were characterized by X-ray Diffraction (XRD), Scanning Electron Microscope (SEM) and analyzed by gravimetric method. The results show that the favourable sample for this research work which can be prepared with a molar composition of SiO2: Al2O3: 2Na2O: 70H2O by agitation at room temperature for 30 minutes, ageing at room temperature and crystallization at 95Ccentre dot centre dot for 24hrs. The percent yield of favourable result is 70%.

  11. Estimation of mechanical properties of single wall carbon nanotubes using molecular mechanics approach

    Indian Academy of Sciences (India)

    P Subba Rao; Sunil Anandatheertha; G Narayana Naik; G Gopalakrishnan

    2015-06-01

    Molecular mechanics based finite element analysis is adopted in the current work to evaluate the mechanical properties of Zigzag, Armchair and Chiral Single wall Carbon Nanotubes (SWCNT) of different diameters and chiralities. Three different types of atomic bonds, that is Carbon–Carbon covalent bond and two types of Carbon–Carbon van der Waals bonds are considered in the carbon nanotube system. The stiffness values of these bonds are calculated using the molecular potentials, namely Morse potential function and Lennard-Jones interaction potential function respectively and these stiffness’s are assigned to spring elements in the finite element model of the CNT. The geometry of CNT is built using a macro that is developed for the finite element analysis software. The finite element model of the CNT is constructed, appropriate boundary conditions are applied and the behavior of mechanical properties of CNT is studied.

  12. Tight-binding model for amine-terminated oligophenyl molecular junctions formed with carbon electrodes

    Science.gov (United States)

    Kim, Deok Hyeon; Kim, Taekyeong

    2015-05-01

    We measured the conductance of a series of amine-terminated oligophenyl molecular junction formed with carbon electrodes by using a scanning tunneling microscope based break-junction technique. The tight-binding model that includes the molecular backbone states accurately captured the experimentally measured the molecular conductance and the exponential decay trend of the conductance with the molecular backbone length. Furthermore, we found that this model tracked successfully the shift of the highest occupied molecular orbital toward the Fermi energy as increasing the molecular length. Finally, we found that the tight-binding model explaining more week coupling strength with the graphite electrode than that with the Au electrode is in quantitative agreement with the density functional theory calculations.

  13. A molecular organic carbon isotope record of miocene climate changes.

    Science.gov (United States)

    Schoell, M; Schouten, S; Damsté, J S; de Leeuw, J W; Summons, R E

    1994-02-25

    The difference in carbon-13 ((13)C) contents of hopane and sterane biomarkers in the Monterey formation (Naples Beach, California) parallels the Miocene inorganic record of the change in (18)O (delta(18)O), reflecting the Miocene evolution from a well-mixed to a highly stratified photic zone (upper 100 meters) in the Pacific. Steranes (delta(13)C = 25.4 +/- 0.7 per mil versus the Pee Dee belemnite standard) from shallow photic-zone organisms do not change isotopically throughout the Miocene. In contrast, sulfur-bound C(35) hopanes (likely derived from bacterial plankton living at the base of the photic zone) have systematically decreasing (13)C concentrations in Middle and Late Miocene samples (delta(13)C = -29.5 to -31.5 per mil), consistent with the Middle Miocene formation of a carbon dioxide-rich cold water mass at the base of the photic zone. PMID:17831625

  14. Thermal rectification of a single-wall carbon nanotube: a molecular dynamics study

    OpenAIRE

    Foulaadvand, M. Ebrahim; Saeedi, Azadeh; Yousefi, Farrokh; Khadesadr, Saeed

    2014-01-01

    We have investigated the thermal rectification phenomenon in a single-wall mass graded carbon nanotube by molecular dynamics simulation. Second generation Brenner potential has been used to model the inter atomic carbon interaction. Fixed boundary condition has been taken into account. We compare our findings to a previous study by Alaghemandi et al which has been done with a different potential and boundary condition. The dependence of the rectification factor $R$ on temperature, nanotube di...

  15. Synthesis of Heteroaromatic Compounds by Oxidative Aromatization Using an Activated Carbon/Molecular Oxygen System

    Directory of Open Access Journals (Sweden)

    Masahiko Hayashi

    2009-08-01

    Full Text Available A variety of heteroaromatic compounds, such as substituted pyridines, pyrazoles, indoles, 2-substituted imidazoles, 2-substituted imidazoles, 2-arylbenzazoles and pyrimidin-2(1H-ones are synthesized by oxidative aromatization using the activated carbon and molecular oxygen system. Mechanistic study focused on the role of activated carbon in the synthesis of 2-arylbenzazoles is also discussed. In the final section, we will disclose the efficient synthesis of substituted 9,10-anthracenes via oxidative aromatization.

  16. Molecular, radioactive and stable carbon isotope characterization of estuarine particulate organic matter

    OpenAIRE

    Megens, L.; van der Plicht, J.; De Leeuw, JW; Leeuw, Jan W. de; Mook, W.G.

    1998-01-01

    Organic matter in sediments and suspended matter is a complex mixture of constituents with different histories, sources and stabilities. To study these components in a suspended matter sample from the Ems-Dollard Estuary, we used combined molecular analysis with pyrolysis/gas chromatography/mass spectrometry and stable and radioactive carbon isotope analyses of the bulk and separated chemical fractions. Carbohydrates and proteins, ca. 50% of the total organic carbon (TOC), are much younger th...

  17. Dust around AFGL 2688, molecular shielding, and the production of carbon chain molecules

    International Nuclear Information System (INIS)

    The molecular, IR, and optical maps of the evolved carbon star AFGL 2688 (the Egg Nebula) are all consistent with a model of a bipolar outflow of approximately 0.0001 solar masses/yr that stopped as this object evolved beyond the asymptotic giant branch about 200 years ago. In order to explain the extended HC7N emission around this star, it is proposed that carbon grains are collisionally fragmented as they supersonically steam through the circumstellar envelope. 60 refs

  18. Ab initio investigation of molecular hydrogen physisorption on graphene and carbon nanotubes

    OpenAIRE

    Henwood, D; Carey, JD

    2007-01-01

    Density-functional theory is used to investigate hydrogen physisorption on a graphene layer and on single wall carbon nanotubes. Both external and internal adsorption sites of (9, 0) and (10, 0) carbon nanotubes have been studied with the hydrogen molecular axis oriented parallel or perpendicular to the nanotube wall. A range of hydrogen molecule binding sites has been examined and it is found that hydrogen binds weakly to each of the graphitic structures and at all adsorption sites examined....

  19. DNA Based Carbon Nanotube Porphyrin Nanohybrids Molecular Recognization and Regeneration

    OpenAIRE

    Riccitelli, Molly M; Zhang, Hanyu; Choi, Jong Hyun

    2013-01-01

    In the search to improve solar cells, scientists are exploring new materials that will provide better current transfer. One material that has emerged as a strong contender is the single walled carbon nanotube (SWNT). Current DNA-SWNT based films combined with chromophores have poor operational lifetimes compared to commercial solar cells. Once exposed to light the chromophore begins to degrade, eventually rendering the solar cell unusable. To solve this problem, we used a method involving mul...

  20. Modeling the solubilities of high molecular weight n-alkanes in supercritical carbon dioxide

    OpenAIRE

    Jha, Sujit Kumar; Madras, Giridhar

    2004-01-01

    The Peng-Robinson equation of state with quadratic mixing rules and a single adjustable parameter was used to model the solubilities of various high molecular weight solid n-alkanes in supercritical carbon dioxide. The key conclusion of the study is that the adjustable parameter, $k_{ij}$, varies linearly with the number of carbon atoms in the main chain of the n-alkane. Thus, the model can be used to predict the solubilities of various high molecular weight solid n-alkanes in supercritical c...

  1. Effect of Molecular Weight on the Properties of Polyethyleneglycols Doped with Multiwalled Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Melnyk I.A.

    2015-08-01

    Full Text Available The aim of this study is to analyze the changes in the structure, thermal properties and electrophysical behavior of polyethylene glycol doped with multiwalled carbon nanotubes. The differential scanning calorimetry and electrical conductivity methods were used to study influence of doping multiwalled carbon NTs on the properties of polyethylene glycol of different molecular weights, Mw (PEG-400, PEG-1000, PEG-10000. Dependencies of the polymers degree of crystallinity and temperature behavior of conductivity on the concentration of NTs were researched. The obtained data indicates a strong influence of the molecular weight of PEG on the spatial distribution of NTs and electrical conductivity of researched systems.

  2. Molecular Dynamics Simulation Study on the Carbon Nanotube Interacting with a Polymer

    International Nuclear Information System (INIS)

    Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer

  3. Interfacial Characteristics of Carbon Nanotube-Polyethylene Composites Using Molecular Dynamics Simulations

    OpenAIRE

    Zhang, Z. Q.; Ward, D. K.; Y. Xue; Zhang, H. W.; Horstemeyer, M. F.

    2011-01-01

    The rate-dependent interfacial behavior between a carbon nanotube (CNT) and a polyethylene (PE) matrix is investigated using molecular dynamics (MD) simulations. Various MD simulations were set up to determine the “size” effects on the interfacial properties, such as the molecular weight, or the length of the polymer, the diameter of the CNT, and the simulation model size. The interfacial rate-dependency was probed by applying various relative sliding velocities between the CNT and the polyme...

  4. Electronic transport properties of a molecular switch with carbon nanotube electrodes: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, P., E-mail: ss_zhaop@ujn.edu.c [School of Science, University of Jinan, Jinan 250022 (China); School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Wang, P.J.; Zhang, Z. [School of Science, University of Jinan, Jinan 250022 (China); Liu, D.S. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Department of Physics, Jining University, Qufu 273155 (China)

    2010-01-01

    We have studied the electronic transport properties of a new kind of optical molecular switch with two single-walled carbon nanotube (SWCNT) electrodes using first-principles transport calculations. It is shown that the enol form shows an overall higher conductance than the keto form at low-bias voltage, which is independent of the SWCNTs' chirality. Meantime, it is possible to tune the conductance of the molecular switch by changing the chirality of the SWCNTs.

  5. Molecular dynamics simulations of the morphology transformations in unzipped carbon nanotubes

    Science.gov (United States)

    Xu, Jiafang; Zhang, Yingnan; Wang, Tao; Zheng, Xin; Li, Wen; Dong, Zihan; Wang, Wensen

    2016-08-01

    Tuning the assembly of carbon nanomaterials to obtain a kaleidoscope of carbon nanostructures is very important and challenging for the development of nanotechnology. Using molecular dynamics simulations method, we studied the morphology transformations of unzipped CNTs with different unzipping patterns. By modulating the unzipping patterns, the CNTs could self-assemble forming graphene nanoribbons and carbon nanoscrolls. From the energy analyzation, we find that the van der Waals interactions are responsible for the assembly of the unzipped CNTs. This unusual self-assembling method for CNTs could provide clues for further studies on the design of novel nanostructures.

  6. Molecular and morphological characterization of hydrochar produced by microwave-assisted hydrothermal carbonization of cellulose

    Directory of Open Access Journals (Sweden)

    Marcela Guiotoku

    2012-05-01

    Full Text Available The objective of this work was to characterize the morphology and molecular composition of the hydrochar produced by microwave-assisted hydrothermal carbonization of cellulose. The produced hydrochar consists mainly of aggregate microspheres with about 2.0 µm in diameter, with aliphatic and aromatic structures and the presence of carbonyl functional groups. The aromatic groups are formed mainly by benzofuran-like structures, being chemically different from common cellulose char. Microwave-assisted hydrothermal carbonization yields a functionalized carbon-rich material similar to that produced by the conventional hydrothermal process.

  7. Wetting of Liquid Iron in Carbon Nanotubes and on Graphene Sheets: A Molecular Dynamics Study

    Institute of Scientific and Technical Information of China (English)

    GAO Yu-Feng; YANG Yang; SUN De-Yan

    2011-01-01

    Using molecular dynamics simulations, we study the wetting of liquid iron in a carbon nanotube and on a graphene sheet. It is found that the contact angle of a droplet in a carbon nanotube increases linearly with the increase of wall curvature but is independent of the length of the filled liquid. The contact angle for a droplet on a graphene sheet decreases with the increasing droplet size. The line tension of a droplet on a graphene sheet is also obtained.Detailed studies show that liquid iron near the carbon walls exhibits the ordering tendencies in both the normal and tangential directions.

  8. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    OpenAIRE

    Verkhovtsev, Alexey V.; Schramm, Stefan; Solov'yov, Andrey V.

    2014-01-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by mea...

  9. Molecular Carbon Chains and Rings in TMC-1

    OpenAIRE

    Cernicharo, José; Fosse, David; Gerin, M.; Cox, Pierre

    2000-01-01

    We present mapping results in several rotational transitions of HC3N, C6H, both cyclic and linear C3H2 and C3H, towards the cyanopolyyne peak of the filamentary dense cloud TMC-1 using the IRAM 30m and MPIfR 100m telescopes. The spatial distribution of the cumulene carbon chain propadienylidene H2C3 (hereafter l-C3H2) is found to deviate significantly from the distributions of the cyclic isomer c-C3H2, HC3N, and C6H which in turn look very similar. The cyclic over linear abundance ratio of C3...

  10. A molecular organic carbon isotope record of Miocene climate changes

    OpenAIRE

    Schoell, M.; Schouten, S.; Sinninghe Damsté, J.S.; J. W. de Leeuw; Summons, R. E.

    1994-01-01

    The difference in carbon-13 (13C) contents of hopane and sterane biomarkers in the Monterey formation (Naples Beach, California) parallels the Miocene inorganic record of the change in 18O (δ18O), reflecting the Miocene evolution from a well-mixed to a highly stratified photic zone (upper 100 meters) in the Pacific. Steranes (δ13C = 25.4 ± 0.7 per mil versus the Pee Dee belemnite standard) from shallow photic-zone organisms do not change isotopically throughout the Miocene. In contrast, sulfu...

  11. Innovative Gas Separations For Carbon Capture: A Molecular Simulation Study

    OpenAIRE

    Leay, Laura

    2013-01-01

    Adverse changes in the Earth's climate are thought to be due to the output of carbon dioxide from power stations. This has led to the development of many new materials to remove CO2 from these gas streams. Polymers of intrinsic microporosity (PIMs) are a novel class of polymers that are rigid with sites of contortion. These properties result in inefficient packing and so lead to large pore volumes and high surface areas. The inclusion of Tröger’s base, a contortion site made up of two nitroge...

  12. Analysis of carbon in SrTiO3 grown by hybrid molecular beam epitaxy

    International Nuclear Information System (INIS)

    Secondary ion mass spectroscopy (SIMS) was used to investigate carbon impurity concentrations in stoichiometric SrTiO3 films grown by a hybrid molecular beam epitaxy approach that uses an effusion cell to supply strontium, a rf plasma source for oxygen and a metal organic titanium source (titanium tetra isopropoxide). The carbon concentration in the films was measured as a function of growth parameters. At sufficiently high growth temperatures (>800 degree sign C), the films contain a few ppm of carbon. The challenges in accurately quantifying low carbon concentrations are discussed. A carbon-containing contamination layer is detected on the surfaces of SrTiO3 substrates and air-exposed films by SIMS and in scanning transmission electron microscopy. The contamination layer could be removed by high-temperature predeposition oxygen plasma cleaning.

  13. Recent advances in molecular electronics based on carbon nanotubes.

    Science.gov (United States)

    Bourgoin, Jean-Philippe; Campidelli, Stéphane; Chenevier, Pascale; Derycke, Vincent; Filoramo, Arianna; Goffman, Marcelo F

    2010-01-01

    Carbon nanotubes (CNTs) have exceptional physical properties that make them one of the most promising building blocks for future nanotechnologies. They may in particular play an important role in the development of innovative electronic devices in the fields of flexible electronics, ultra-high sensitivity sensors, high frequency electronics, opto-electronics, energy sources and nano-electromechanical systems (NEMS). Proofs of concept of several high performance devices already exist, usually at the single device level, but there remain many serious scientific issues to be solved before the viability of such routes can be evaluated. In particular, the main concern regards the controlled synthesis and positioning of nanotubes. In our opinion, truly innovative use of these nano-objects will come from: (i) the combination of some of their complementary physical properties, such as combining their electrical and mechanical properties, (ii) the combination of their properties with additional benefits coming from other molecules grafted on the nanotubes, and (iii) the use of chemically- or bio-directed self-assembly processes to allow the efficient combination of several devices into functional arrays or circuits. In this article, we outline the main issues concerning the development of carbon nanotubes based electronics applications and review our recent results in the field. PMID:21137718

  14. A note on the molecular water content in uranyl carbonate mineral andersonite

    Czech Academy of Sciences Publication Activity Database

    Plášil, Jakub; Čejka, J.

    2015-01-01

    Roč. 60, č. 3 (2015), s. 181-187. ISSN 1802-6222 R&D Projects: GA ČR GP13-31276P Institutional support: RVO:68378271 Keywords : andersonite * uranyl carbonate * crystal structure * molecular water Subject RIV: DB - Geology ; Mineralogy Impact factor: 1.405, year: 2014

  15. Molecular dynamics simulation study on capacitive nano-accelerometers based on telescoping carbon nanotubes

    International Nuclear Information System (INIS)

    We investigated the characteristics of a capacitive nano-accelerometer based on a telescoping carbon nanotube by means of classical molecular dynamics simulations. The position of the telescoping nanotube was controlled by an externally applied force, and feedback sensing was based on the capacitance change. The capacitance variations, which were almost linearly proportional to the applied acceleration, were monitored within an error tolerance

  16. Mechanisms of oxygen reduction reactions for carbon alloy catalysts via first principles molecular dynamics

    International Nuclear Information System (INIS)

    Carbon alloy catalysts (CACs) are one of promising candidates for platinum-substitute cathode catalysts for polymer electrolyte fuel cells. We have investigated possible mechanisms of oxygen reduction reactions (ORRs) for CACs via first-principles-based molecular dynamics simulations. In this contribution, we review possible ORRs at likely catalytic sites of CACs suggested from our simulations. (author)

  17. The role of the atomic force function in molecular mechanics simulations for carbon nanostructures

    International Nuclear Information System (INIS)

    Molecular mechanics studies were performed on structures consisting of Y junctions of carbon nanotubes. Tensile simulations were run on the same structure, wherein atomic force functions of various shape were used. According to the numerical test results the behavior of the structure, the failure site and the failure process could be determined irrespective of the shape of the force function

  18. Genotypic Variation in Soybean Molecular Responses to Elevated Carbon Dioxide Concentration

    Science.gov (United States)

    A critical step in maximizing crop yield in a future of elevated atmospheric carbon dioxide concentration ([CO2]) is identifying genotypic variability in response to elevated [CO2] and understanding the molecular basis for the variation. We compared photosynthesis, leaf metabolites and global gene e...

  19. Collisions of fast, highly stripped carbon, niobium, and lead ions with molecular hydrogen

    International Nuclear Information System (INIS)

    The range of experimental confirmation of our scaling rule for electron loss from a hydrogen atom in collision with a heavy, highly stripped ion has been considerably broadened by new measurements on carbon-, niobium-, and lead-ion projectiles in molecular hydrogen

  20. Systematic study of structure of carbon isotopes with the antisymmetrized molecular dynamics plus generator coordinate method

    Czech Academy of Sciences Publication Activity Database

    Thiamová, Gabriela; Itagaki, N.; Otsuka, T.; Ikeda, K.

    2004-01-01

    Roč. 22, č. 3 (2004), s. 461-470. ISSN 1434-6001 R&D Projects: GA AV ČR KSK1048102 Institutional research plan: CEZ:AV0Z1048901 Keywords : low-lying states * carbon isotopes Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.614, year: 2004

  1. Molecular and biochemical characterization of carbonic anhydrases of Paracoccidioides

    Science.gov (United States)

    Tomazett, Mariana Vieira; Zanoelo, Fabiana Fonseca; Bailão, Elisa Flávia Cardoso; Bailão, Alexandre Melo; Borges, Clayton Luiz; Soares, Célia Maria de Almeida

    2016-01-01

    Abstract Carbonic anhydrases (CA) belong to the family of zinc metalloenzymes that catalyze the reversible hydration of carbon dioxide to bicarbonate. In the present work, we characterized the cDNAs of four Paracoccidioides CAs (CA1, CA2, CA3, and CA4). In the presence of CO2, there was not a significant increase in fungal ca1, ca2 and ca4 gene expression. The ca1 transcript was induced during the mycelium-to-yeast transition, while ca2 and ca4 gene expression was much higher in yeast cells, when compared to mycelium and mycelium-to-yeast transition. The ca1 transcript was induced in yeast cells recovered directly from liver and spleen of infected mice, while transcripts for ca2 and ca4 were down-regulated. Recombinant CA1 (rCA1) and CA4 (rCA4), with 33 kDa and 32 kDa respectively, were obtained from bacteria. The enzymes rCA1 (β-class) and rCA4 (α-class) were characterized regarding pH, temperature, ions and amino acids addition influence. Both enzymes were stable at pHs 7.5-8.5 and temperatures of 30-35 °C. The enzymes were dramatically inhibited by Hg+2 and activated by Zn+2, while only rCA4 was stimulated by Fe2+. Among the amino acids tested (all in L configuration), arginine, lysine, tryptophan and histidine enhanced residual activity of rCA1 and rCA4. PMID:27560991

  2. Belowground Carbon Cycling Processes at the Molecular Scale: An EMSL Science Theme Advisory Panel Workshop

    Energy Technology Data Exchange (ETDEWEB)

    Hess, Nancy J.; Brown, Gordon E.; Plata, Charity

    2014-02-21

    As part of the Belowground Carbon Cycling Processes at the Molecular Scale workshop, an EMSL Science Theme Advisory Panel meeting held in February 2013, attendees discussed critical biogeochemical processes that regulate carbon cycling in soil. The meeting attendees determined that as a national scientific user facility, EMSL can provide the tools and expertise needed to elucidate the molecular foundation that underlies mechanistic descriptions of biogeochemical processes that control carbon allocation and fluxes at the terrestrial/atmospheric interface in landscape and regional climate models. Consequently, the workshop's goal was to identify the science gaps that hinder either development of mechanistic description of critical processes or their accurate representation in climate models. In part, this report offers recommendations for future EMSL activities in this research area. The workshop was co-chaired by Dr. Nancy Hess (EMSL) and Dr. Gordon Brown (Stanford University).

  3. Radius dependence of the melting temperature of single-walled carbon nanotubes: molecular-dynamics simulations

    International Nuclear Information System (INIS)

    We have investigated the radius dependence of the melting temperature of single-walled carbon nanotubes (SWCNTs) by classical molecular-dynamics (MD) simulations using the environment-dependent interatomic potential (EDIP) proposed by Marks. Here we define the 'melting temperature' as a temperature at which there occurs a thermal instability of SWCNTs. We have carried out molecular-dynamics simulations at several temperatures for carbon nanotubes with various radii and estimated the 'melting temperature' based on the temperature dependence of the radial distribution functions, mean-square displacements and atomic configurations. It is shown that the 'melting temperature' of SWCNTs decreases with decreasing radius. The origin of this radius dependence of the melting temperature of SWCNTs is discussed in relation to the stability of SWCNTs energetically based on the strain energy of carbon nanotubes

  4. Molecular Dynamics Study of Carbon Nanotubes/Polyamide Reverse Osmosis Membranes: Polymerization, Structure, and Hydration.

    Science.gov (United States)

    Araki, Takumi; Cruz-Silva, Rodolfo; Tejima, Syogo; Takeuchi, Kenji; Hayashi, Takuya; Inukai, Shigeki; Noguchi, Toru; Tanioka, Akihiko; Kawaguchi, Takeyuki; Terrones, Mauricio; Endo, Morinobu

    2015-11-11

    Carbon nanotubes/polyamide (PA) nanocomposite thin films have become very attractive as reverse osmosis (RO) membranes. In this work, we used molecular dynamics to simulate the influence of single walled carbon nanotubes (SWCNTs) in the polyamide molecular structure as a model case of a carbon nanotubes/polyamide nanocomposite RO membrane. It was found that the addition of SWCNTs decreases the pore size of the composite membrane and increases the Na and Cl ion rejection. Analysis of the radial distribution function of water confined in the pores of the membranes shows that SWCNT+PA nanocomposite membranes also exhibit smaller clusters of water molecules within the membrane, thus suggesting a dense membrane structure (SWCNT+PA composite membranes were 3.9% denser than bare PA). The results provide new insights into the fabrication of novel membranes reinforced with tubular structures for enhanced desalination performance. PMID:26505521

  5. Study on the numerical simulation of batch sieving process

    Institute of Scientific and Technical Information of China (English)

    JIAO Hong-guang; MA Jiao; ZHAO Yue-min; CHEN Lun-jian

    2006-01-01

    Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of particulates. To address this problem, two dimensional numerical simulation of batch sieving process was performed by adopting advanced discrete element method (DEM), which is one of the highly nonlinear digitized dynamic simulative methods and can be used to reveal the quantitative change from particle dimension level. DEM simulation results show that the jam phenomena of sieve-plate apertures of the "blinding particles" in the screen feed can be demonstrated vividly and results also reveal that the velocity of particle moving on the screen plate will vary along with the screen length. This conclusion will be helpful to the design and operation of screen.

  6. Hexile Sieve Analysis of Prime and Composite Integers

    CERN Document Server

    Creft, Roger

    2012-01-01

    Here we demonstrate a sieve for analysing primes and their composites, using equivalence classes based on the modulo 6 return value as applied to the Natural numbers. Five features of this 'Hexile' sieve are reviewed. The first aspect, is that it narrows the search for primes to one-third of the Natural numbers. The second feature is that we can obtain from the equivalence class formulae, a property of its diophantine equations to distinguish between primes and composites resulting from multiplication of these primes. Thirdly we can from these diophantine formulations ascribe a non-random occurence to not only the composites in the two equivalence classes but by default and as a consequence : non-randomness of occurence to the resident primes. Fourthly we develop a theoretical basis for sieving primes. Of final mention is that the diophantine equations allows another route to a prime counting function using combinatorics or numerical analysis.

  7. How surface fire in Siberian Scots pine forests affects soil organic carbon in the forest floor: Stocks, molecular structure, and conversion to black carbon (charcoal)

    OpenAIRE

    Czimczik, Claudia I; Preston, Caroline M; Schmidt, Michael W I; Schulze, Ernst-Detlef

    2003-01-01

    [1] In boreal forests, fire is a frequent disturbance and converts soil organic carbon (OC) to more degradation-resistant aromatic carbon, i.e., black carbon (BC) which might act as a long-term atmospheric-carbon sink. Little is known on the effects of fires on boreal soil OC stocks and molecular composition. We studied how a surface fire affected the composition of the forest floor of Siberian Scots pine forests by comparing the bulk elemental composition, molecular structure (13C-MAS NMR), ...

  8. Self-healing in defective carbon nanotubes: a molecular dynamics study

    International Nuclear Information System (INIS)

    The self-healing phenomenon of defective single-walled carbon nanotubes (SWCNTs) is observed at the atomic level from a molecular dynamics (MD) simulation test. The ideal network of carbon nanotubes is unable to avoid damage under destabilizing loads at high temperature, leading to unforeseen patterns in bond breakages and vacancy defects on the wall. We observe that (10, 10) and (17, 0) carbon nanotubes containing such vacancies are energetically unstable. In the situation of unloading or increasing temperature, the local structures around the vacancies reconstruct through dangling bond saturation, forming non-hexagonal rings, 5-7-7-5 defects or an ideal graphite network. We find that a defective carbon nanotube with large vacancies is re-mendable, and the Stone-Wales (SW) construction is energetically preferred in self-healing processes

  9. Electron microscopy investigation of interface between carbon fiber and ultra high molecular weight polyethylene

    Energy Technology Data Exchange (ETDEWEB)

    Stepashkin, A.A.; Chukov, D.I., E-mail: dil_chukov@yahoo.com; Gorshenkov, M.V.; Tcherdyntsev, V.V.; Kaloshkin, S.D.

    2014-02-15

    Highlights: • Effect of the carbon fibers surface treatments on the adhesive interactions in UHMWPE composites was studied. • Air oxidation of carbon filler ensures most significant increase in adhesion interaction in UHMWPE based composites. • Nanosized UHMWPE fibers with 20–40 nm in diameter and with 6–10 μm in length, was observed on the surface of carbon fibers. -- Abstract: Scanning electron microscopy was used to investigate the surface of initial and modified high-strength and high-modulus carbon fibers as well as interfaces in the ultra high molecular weight polyethylene, filled with above-mentioned fibers. Effect of the fibers surface modifying method on the adhesive interactions in composites was studied. It was observed that interaction of matrix with a modified surface of fibers results in a formation of bonds with strength higher than the yield strength of the polymer. It results in a formation of long nanosized polymer wires at tensile fracture of composites.

  10. Mechanical property of carbon nanotubes with intramolecular junctions: Molecular dynamics simulations

    International Nuclear Information System (INIS)

    Intramolecular junctions (IMJs) of carbon nanotubes hold a promise of potential applications in nano-electromechanical systems. However, their structure-property relation is still unclear. Using the revised second-generation Tersoff-Brenner potential, molecular dynamics simulations were performed to study the mechanical properties of single-walled to four-walled carbon nanotubes with IMJs under uniaxial tension. The dependence of deformation and failure behaviors of IMJs on the geometric parameters was examined. It was found that the rupture strength of a junction is close to that of its thinner carbon nanotube segment, and the rupture strain and Young's modulus show a significant dependence on its geometry. The simulations also revealed that the damage and rupture of multi-walled carbon nanotube junctions take place first in the innermost layer and then propagate consecutively to the outer layers. This study is helpful for optimal design and safety evaluation of IMJ-based nanoelectronics

  11. Trends in nanoscale mechanics mechanics of carbon nanotubes, graphene, nanocomposites and molecular dynamics

    CERN Document Server

    2014-01-01

    This book contains a collection of the state-of-the-art reviews written by the leading researchers in the areas of nanoscale mechanics, molecular dynamics, nanoscale modeling of nanocomposites and mechanics of carbon nanotubes. No other book has reviews of the recent discoveries such as a nanoscale analog of the Pauli’s principle, i.e., effect of the spatial exclusion of electrons or the SEE effect, a new Registry Matrix Analysis for the nanoscale interfacial sliding and new data on the effective viscosity of interfacial electrons in nanoscale stiction at the interfaces. This volume is also an exceptional resource on the well tested nanoscale modeling of carbon nanotubes and nanocomposites, new nanoscale effects, unique evaluations of the effective thickness of carbon nanotubes under different loads, new data on which size of carbon nanotubes is safer and many other topics. Extensive bibliography concerning all these topics is included along with the lucid short reviews. Numerous illustrations are provided...

  12. Simulation of Young's modulus of single-walled carbon nanotubes by molecular dynamics

    International Nuclear Information System (INIS)

    Based on molecular dynamics (MD) simulation, the Young's moduli of carbon nanotubes are studied. The inter-atomic short-range interaction and long-range interaction of carbon nanotubes are represented by a second generation reactive empirical bond order (REBO) potential and Lennard-Jones (LJ) potential, respectively. The obtained potential expression is used to calculate the total potential energies of carbon nanotubes. Three types of single-walled carbon nanotubes (SWCNTs), armchair, zigzag and chiral tubules, are calculated, respectively. The computational results show that the Young's moduli of SWCNTs are in the range of 929.8±11.5 GPa. From the simulation, the Young's moduli of SWCNTs are weakly affected by the tube chirality and tube radius. The numeric results are in good agreement with the existing experimental results

  13. Adsorption of benzene, cyclohexane and hexane on ordered mesoporous carbon.

    Science.gov (United States)

    Wang, Gang; Dou, Baojuan; Zhang, Zhongshen; Wang, Junhui; Liu, Haier; Hao, Zhengping

    2015-04-01

    Ordered mesoporous carbon (OMC) with high specific surface area and large pore volume was synthesized and tested for use as an adsorbent for volatile organic compound (VOC) disposal. Benzene, cyclohexane and hexane were selected as typical adsorbates due to their different molecular sizes and extensive utilization in industrial processes. In spite of their structural differences, high adsorption amounts were achieved for all three adsorbates, as the pore size of OMC is large enough for the access of these VOCs. In addition, the unusual bimodal-like pore size distribution gives the adsorbates a higher diffusion rate compared with conventional adsorbents such as activated carbon and carbon molecular sieve. Kinetic analysis suggests that the adsorption barriers mainly originated from the difficulty of VOC vapor molecules entering the pore channels of adsorbents. Therefore, its superior adsorption ability toward VOCs, together with a high diffusion rate, makes the ordered mesoporous carbon a promising potential adsorbent for VOC disposal. PMID:25872710

  14. Three-dimensional array foci of generalized Fibonacci photon sieves

    CERN Document Server

    Zhang, Junyong; Zhu, Jianqiang; Lin, Zunqi

    2015-01-01

    We present a new kind of photon sieves on the basis of the generalized Fibonacci sequences. The required numbers and locations of axial foci can be designed by generalized Fibonacci photon sieves (GFiPS). Furthermore, the three-dimensional array foci can be controllable and adjustable by the optical path difference scaling factor (OPDSF) when the amplitude modulation is replaced with the phase modulation. Multi-focal technologies can be applied to nano-imaging, THZ, laser communications, direct laser writing, optical tweezers or atom trapping, etc.

  15. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    International Nuclear Information System (INIS)

    A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)–polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties

  16. Molecular DYNAmics of Soil Organic carbon (DYNAMOS ): a project focusing on soils and carbon through data and modeling

    Science.gov (United States)

    Mendez-Millan, Mercedes

    2010-05-01

    Here we present the first results of the DynaMOS project whose main issue is the build-up of a new generation of soil carbon model. The modeling will describe together soil organic geochemistry and soil carbon dynamics in a generalized, quantitative representation. The carbon dynamics time scale envisaged here will cover the 1 to 1000 yr range and describe molecule behaviours (i.e.)carbohydrate, peptide, amino acid, lignin, lipids, their products of biodegradation and uncharacterized carbonaceous species of biological origin. Three main characteristics define DYNAMOS model originalities: it will consider organic matter at the molecular scale, integrate back to global scale and account for component vertical movements. In a first step, specific data acquisition will concern the production, fate and age of carbon of individual organic compounds. Dynamic parameters will be acquired by compound-specific carbon isotope analysis of both 13C and 14C, by GC/C/IR-MS and AMS. Sites for data acquisition, model calibration and model validation will be chosen on the base of their isotopic history and environmental constraints: 13C natural labeling (with and without C3/C4 vegetation changes), 13C/15N-labelled litter application in both forest and cropland. They include some long-term experiments owned by the partners themselves plus a worldwide panel of sites. In a second step the depth distribution of organic species, isotopes and ages in soils (1D representation) will be modeled by coupling carbon dynamics and vertical movement. Besides the main objective of providing a robust soil carbon dynamics model, DYNAMOS will assess and model the alteration of the isotopic signature of molecules throughout decay and create a shared database of both already published and new data of compound specific information. Issues of the project will concern different scientific fields: global geochemical cycles by refining the description of the terrestrial carbon cycle and entering the chemical

  17. Black Carbon in Estuarine (Coastal) High-molecular-weight Dissolved Organic Matter

    Science.gov (United States)

    Mannino, Antonio; Harvey, H. Rodger

    2003-01-01

    Dissolved organic matter (DOM) in the ocean constitutes one of the largest pools of organic carbon in the biosphere, yet much of its composition is uncharacterized. Observations of black carbon (BC) particles (by-products of fossil fuel combustion and biomass burning) in the atmosphere, ice, rivers, soils and marine sediments suggest that this material is ubiquitous, yet the contribution of BC to the ocean s DOM pool remains unknown. Analysis of high-molecular-weight DOM isolated from surface waters of two estuaries in the northwest Atlantic Ocean finds that BC is a significant component of DOM, suggesting that river-estuary systems are important exporters of BC to the ocean through DOM. We show that BC comprises 4-7% of the dissolved organic carbon (DOC) at coastal ocean sites, which supports the hypothesis that the DOC pool is the intermediate reservoir in which BC ages prior to sedimentary deposition. Flux calculations suggest that BC could be as important as vascular plant-derived lignin in terms of carbon inputs to the ocean. Production of BC sequesters fossil fuel- and biomass-derived carbon into a refractory carbon pool. Hence, BC may represent a significant sink for carbon to the ocean.

  18. Ancient low-molecular-weight organic acids in permafrost fuel rapid carbon dioxide production upon thaw.

    Science.gov (United States)

    Drake, Travis W; Wickland, Kimberly P; Spencer, Robert G M; McKnight, Diane M; Striegl, Robert G

    2015-11-10

    Northern permafrost soils store a vast reservoir of carbon, nearly twice that of the present atmosphere. Current and projected climate warming threatens widespread thaw of these frozen, organic carbon (OC)-rich soils. Upon thaw, mobilized permafrost OC in dissolved and particulate forms can enter streams and rivers, which are important processors of OC and conduits for carbon dioxide (CO2) to the atmosphere. Here, we demonstrate that ancient dissolved organic carbon (DOC) leached from 35,800 y B.P. permafrost soils is rapidly mineralized to CO2. During 200-h experiments in a novel high-temporal-resolution bioreactor, DOC concentration decreased by an average of 53%, fueling a more than sevenfold increase in dissolved inorganic carbon (DIC) concentration. Eighty-seven percent of the DOC loss to microbial uptake was derived from the low-molecular-weight (LMW) organic acids acetate and butyrate. To our knowledge, our study is the first to directly quantify high CO2 production rates from permafrost-derived LMW DOC mineralization. The observed DOC loss rates are among the highest reported for permafrost carbon and demonstrate the potential importance of LMW DOC in driving the rapid metabolism of Pleistocene-age permafrost carbon upon thaw and the outgassing of CO2 to the atmosphere by soils and nearby inland waters. PMID:26504243

  19. Molecular dynamics study of radiation damage and microstructure evolution of zigzag single-walled carbon nanotubes under carbon ion incidence

    Science.gov (United States)

    Li, Huan; Tang, Xiaobin; Chen, Feida; Huang, Hai; Liu, Jian; Chen, Da

    2016-07-01

    The radiation damage and microstructure evolution of different zigzag single-walled carbon nanotubes (SWCNTs) were investigated under incident carbon ion by molecular dynamics (MD) simulations. The radiation damage of SWCNTs under incident carbon ion with energy ranging from 25 eV to 1 keV at 300 K showed many differences at different incident sites, and the defect production increased to the maximum value with the increase in incident ion energy, and slightly decreased but stayed fairly stable within the majority of the energy range. The maximum damage of SWCNTs appeared when the incident ion energy reached 200 eV and the level of damage was directly proportional to incident ion fluence. The radiation damage was also studied at 100 K and 700 K and the defect production decreased distinctly with rising temperature because radiation-induced defects would anneal and recombine by saturating dangling bonds and reconstructing carbon network at the higher temperature. Furthermore, the stability of a large-diameter tube surpassed that of a thin one under the same radiation environments.

  20. Computer aided-molecular design of high performance nano-carbon materials: Na+ on graphenes

    International Nuclear Information System (INIS)

    The electronic states of sodium ion (Na+) trapped on the model surfaces of amorphous carbon have been investigated by means of hybrid density functional theory (DFT) calculations to elucidate the nature of interaction between Na+/Na and the amorphous carbon surfaces. Also, direct molecular orbital-molecular dynamics (MO-MD) calculation [Tachikawa and Shimizu, J. Phys. Chem. B, 110 (2006) 20445] was applied to diffusion processes of the Na+ ion on the model surface of amorphous carbon. Seven models of graphene sheets (n = 7, 14, 19, 29, 37, 44 and 52, where n means numbers of rings in each carbon cluster) were considered in the present study. The B3LYP/LANL2MB calculations showed that the sodium ion is located at 2.24-2.26 A from the graphene surfaces. The direct MO-MD calculations showed that the Na+ ion diffuses freely on the surface above 300 K. At higher temperature (1100 K), the Na+ ion moved from the center to edge region of the model surface. The nature of the interaction between Na+ and the amorphous carbon surfaces was discussed on the basis of theoretical results

  1. 3D molecular line formation in dwarf carbon-enhanced metal-poor stars

    CERN Document Server

    Behara, N T; Bonifacio, P; Sbordone, L; Hernandez, J I Gonzalez; Caffau, E

    2009-01-01

    We present a detailed analysis of the carbon and nitrogen abundances of two dwarf carbon-enhanced metal-poor (CEMP) stars: SDSS J1349-0229 and SDSS J0912+0216. We also report the oxygen abundance of SDSS J1349-0229. These stars are metal-poor, with [Fe/H] < -2.5, and were selected from our ongoing survey of extremely metal-poor dwarf candidates from the Sloan Digital SkySurvey (SDSS). The carbon, nitrogen and oxygen abundances rely on molecular lines which form in the outer layers of the stellar atmosphere. It is known that convection in metal-poor stars induces very low temperatures which are not predicted by `classical' 1D stellar atmospheres. To obtain the correct temperature structure, one needs full 3D hydrodynamical models. Using CO5BOLD 3D hydrodynamical model atmospheres and the Linfor3D line formation code, molecular lines of CH, NH, OH and C2 were computed, and 3D carbon, nitrogen and oxygen abundances were determined. The resulting carbon abundances were compared to abundances derived using atom...

  2. Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol

    Science.gov (United States)

    Pham, Thi Nu; Ono, Shota; Ohno, Kaoru

    2016-04-01

    Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.

  3. Self-assembled molecular monolayers as ultrathin gate dielectric in carbon nanotube transistors

    Science.gov (United States)

    Robert, Gaël; Derycke, Vincent; Goffman, Marcelo F.; Lenfant, Stéphane; Vuillaume, Dominique; Bourgoin, Jean-Philippe

    2008-10-01

    We demonstrate the use of a self-assembled monolayer of octadecanethiol on gold as thin gate dielectric for a single-walled carbon nanotube field-effect transistor. P-type transistors display very steep subthreshold slopes, greatly reduced hysteresis, and band-to-band tunneling. The suppression of the gate efficiency for n-type transistors emphasizes the key role of the electrical dipole of the molecular layer in controlling the switching. Combining the versatility of organic dielectrics with the exceptional electronic and mechanical properties of carbon nanotubes opens interesting ways toward the realization of fully organic nanoscale transistors.

  4. In vitro studies of multiwalled carbon nanotube/ultrahigh molecular weight polyethylene nanocomposites with osteoblast-like MG63 cells.

    OpenAIRE

    Reis, J.; S. Kanagaraj; Fonseca, A.; Mathew, M. T.; F. Capela-Silva; J. Potes; Pereira, A.; Oliveira, M. S. A.; Simões, J A

    2010-01-01

    Carbon nanotubes are highly versatile materials; new applications using them are continuously being developed. Special attention is being dedicated to the possible use of multiwalled carbon nanotubes in biomaterials contacting with bone. However, carbon nanotubes are also controversial in regards to effects exerted on living organisms. Carbon nanotubes can be used to improve the tribological properties of polymer/composite materials. Ultrahigh molecular weight polyethylene (UHMWPE) is a polym...

  5. In vitro studies of multiwalled carbon nanotube/ultrahigh molecular weight polyethylene nanocomposites with osteoblast-like MG63 cells

    OpenAIRE

    Reis, Joana; Kanagaraj, Subramani; Capela Silva, Fernando; Pereira, Alfredo; Potes, José; Mathew, MT; Simões, José

    2010-01-01

    Carbon nanotubes are highly versatile materials; new applications using them are continuously being developed. Special attention is being dedicated to the possible use of multiwalled carbon nanotubes in biomaterials contacting with bone. However, carbon nanotubes are also controversial in regards to effects exerted on living organisms. Carbon nanotubes can be used to improve the tribological properties of polymer/composite materials. Ultrahigh molecular weight polyethylene (UHMWPE) is a polym...

  6. Comparison of extractable soil carbon and dissolved organic carbon by their molecular characteristics

    Czech Academy of Sciences Publication Activity Database

    Šestauberová, Martina; Novák, František

    2011-01-01

    Roč. 59, č. 6 (2011), 337-342. ISSN 1211-8516 Grant ostatní: Evropská unie(XE) 100018967 Cíl 3 - ČR-Sasko Institutional research plan: CEZ:AV0Z60660521 Keywords : DOC * humic substances * molecular weight Subject RIV: EH - Ecology, Behaviour

  7. Molecular modeling of the inhibition of mild steel carbon dioxide corrosion by imidazolines

    Energy Technology Data Exchange (ETDEWEB)

    Ramachandran, S.; Jovancicevic, V. [Baker Petrolite, Sugar Land, TX (United States)

    1999-03-01

    Imidazolines have been used to inhibit corrosion in carbon dioxide (CO{sub 2}) solutions. Molecular modeling techniques were used to study adsorption and film formation of imidazolines onto iron oxide. studies determined the binding of imidazoline and amide functional groups to an iron oxide surface, the orientation of imidazoline molecules on the surface, and the cohesive energy of formation of a bilayer of imidazoline molecules as a function of alkyl chain length. Molecular modeling techniques should aid the development of improved corrosion inhibitors by quantifying the role of different functional groups in an inhibitor.

  8. Molecular dynamics simulation for flow characteristics in nanochannels and single walled carbon nanotubes

    International Nuclear Information System (INIS)

    Flows in graphite-, diamond- and silicon-walled nanochannels are discussed by performing molecular dynamics simulations. Flows in carbon nanotubes (CNTs) and graphene- walled nanochannels are also investigated. It is found that the flow rate in the graphite-walled channel tends to be the largest because of its slippery wall structure by the short bond length and the high molecular density of the CNTs. The flow rate in the single walled CNT at a very narrow diameter tends to increase although such a tendency is not seen in the graphene-walled channel.

  9. Effect of molecular weight on the properties of polyethylene glycol doped by multiwalled carbon nanotubes

    International Nuclear Information System (INIS)

    The differential scanning calorimetry and electrical conductivity methods are used to study the influence of doping multiwalled carbon nanotubes (NTs) on the properties of polyethylene glycol (PEG) of different molecular weights, Mw (PEG-400, PEG-1000, PEG-10000). Dependences of the degree of crystallinity of polymers and the temperature behavior of conductivity on the concentration of NTs are researched. The obtained data indicate a strong influence of the molecular weight of PEG on the spatial distribution of NTs and the electrical conductivity of researched systems.

  10. A molecular mechanics approach for analyzing tensile nonlinear deformation behavior of single-walled carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    Yu Wang; Daining Fang; Ai Kah Soh; Bin Liu

    2007-01-01

    In this paper, by capturing the atomic informa-tion and reflecting the behaviour governed by the nonlin-ear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes (SWCNT's) is established to describe the nonlinear stress-strain curve of SWCNT's and to predict both the elastic properties and breaking strain of SWCNT's during tensile deformation. An analysis based on the virtual internal bond (VIB) model proposed by P. Zhang et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an acceptable analytical method for analyzing the mechanical behavior of SWCNT's.

  11. 两种吸附剂对SF6分解特征组分吸附的实验与分析%A Comparative Experimental Study on the Interaction of SF6 Feature Decomposition Products With Alumina and Molecular Sieve kdhF-03

    Institute of Scientific and Technical Information of China (English)

    唐炬; 曾福平; 梁鑫; 裘吟君; 袁静帆; 张晓星

    2013-01-01

    研究吸附剂对在局部放电下SF6分解组分的影响是探究利用分解组分诊断 SF6电气设备内部早期绝缘缺陷的重要内容。为此,在建立的特定吸附实验研究平台上,选用SF6电气设备中最常用的活性氧化铝和kdhF-03型分子筛吸附剂,对局部放电(partial discharge,PD)下产生的4种SF6稳定分解特征组分(CF4、CO2、SO2F2和SOF2)进行吸收特性研究,利用气相色谱仪和质谱联用仪定时检测气室内气体残余量,结合吸附量和等温吸附线对吸附机制和作用过程进行了深入分析。结果表明:两种吸附剂几乎不吸附 CF4,对CO2略有吸附,但对SO2F2和SOF2有较强的吸附能力,吸附量由多到少依次为SOF2>SO2F2>CO2>CF4。因此,在利用特征组分含量及变化规律辨识 SF6气体绝缘设备的绝缘缺陷时,必须考虑吸附剂的影响。实验也发现选用SOF2+SO2整体作为辨识 SF6设备内部绝缘缺陷的一种特征组分更有效。%As the decomposition products of SF6 could be affected by the absorbent, it is important to study this kind of influence before we use the decomposition products of SF6 to diagnose faults in SF6 electrical equipment. Two kinds of absorbents were widely used in power apparatus, namely activated alumina and molecular sieve kdhF-03, were chosen as the samples. The absorption characteristics of this two absorbents on the four stable decomposition products of SF6, namely CF4, CO2, SO2F2 and SOF2, were investigated based on our adsorption experiment platform. The concentration of the decomposition products was detected by a gas chromatograph and a gas chromatograph-mass spectrometer. And then the adsorption mechanism and reaction process of the two absorbent were analyzed based on the adsorption capacity and adsorption isotherms. The results show that the two kinds of adsorbents hardly adsorb CF4, and slightly adsorb CO2, but have strong adsorption ability on SO2F2 and SOF2. The

  12. Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes

    International Nuclear Information System (INIS)

    Based on equilibrium molecular dynamics (EMD) simulation method, the thermal conductivity of single-wall carbon nanotubes (SWNTs) dependent on tube length and temperature is investigated. Nonequilibrium molecular dynamics (NEMD) simulations are also carried out as comparison at 1000 K. Through extrapolation to an infinite system size, the data from the NEMD method are in the same order of the simulated results calculated from the EMD model. The effects of isotopic atom and vacancy on the thermal conductivity of carbon nanotubes (CNTs) are also investigated from EMD simulation results. It is demonstrated that the vacancy scattering on phonons is stronger than the isotopic atom doing at the same concentration, which causes more reduction on lattice thermal conductivity of CNTs

  13. Factoring integers with large prime variations of the quadratic sieve

    NARCIS (Netherlands)

    Boender, H.; Riele, H.J.J. te

    1995-01-01

    We present the results of many factorization runs with the single and double large prime variations (PMPQS, and PPMPQS, respectively) of the quadratic sieve factorization method on SGI workstations, and on a Cray C90 vectorcomputer. Experiments with 71--, 87--, and 99--digit numbers show that for ou

  14. Complex and distributional weights for sieved ultraspherical polynomials

    Directory of Open Access Journals (Sweden)

    Jairo A. Charris

    1996-01-01

    Full Text Available Contour integral and distributional orthogonality of sieved ultraspherical polynomials are established for values of the parameters outside the natural range of orthogonality by positive measures on the real line. A general representation theorem for moment functionals is included.

  15. Improved wear performance of ultra high molecular weight polyethylene coated with hydrogenated diamond like carbon

    OpenAIRE

    Puértolas, J. A.; Martínez-Nogués, V.; Martínez-Morlanes, M. J.; Mariscal, M. D.; Medel, F. J.; López-Santos, Carmen; Yubero, Francisco

    2010-01-01

    Hydrogenated diamond like carbon (DLCH) thin films were deposited on medical grade ultra high molecular weight polyethylene (UHMWPE) by radio frequency plasma enhanced chemical vapor deposition. The DLCH coating thicknesses ranged from 250 to 700. nm. The substrates were disks made of UHMWPEs typically used for soft components in artificial joints, namely virgin GUR 1050 and highly crosslinked (gamma irradiated in air to 100. kGy) UHMWPEs. Mechanical and tribological properties under bovine s...

  16. Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism

    Institute of Scientific and Technical Information of China (English)

    Lianquan GUO; Changxiang MA; Shuai WANG; He MA; Xin LI

    2005-01-01

    The adsorption of hydrogen onto single-walled carbon nanotubes (SWCNTs) was studied by molecular dynamics (MD)sim.lation. It was found that the hydrogen molecules distribute regularly inside and outside of the tube. Density distribution was computed for H2 molecule. Theoretical analysis of the result showed the multilayer adsorption mechanism of SWCNTs. The storage of H2 in SWCNTs is computed, which provides essential theoretical reference for further study of hydrogen adsorption in SWCNTs.

  17. Molecular Dynamics Simulation Study of Carbon-Nanotube Oscillator in Graphene Nanoribbon Trench

    OpenAIRE

    Lee, Eunae; Kang, Jeong Won; Kim, Ki-Sub; Kwon, Oh-Kuen

    2016-01-01

    Graphene/carbon-nanotube (CNT) hybrid material can be useful in energy storage and nanoelectronic technologies. Here we address the CNT-oscillator encapsulated in a graphene-nanoribbon (GNR) trench as a novel design, and investigate its properties via classical molecular dynamics simulations. Since the energy barrier was very low while the CNT was encapsulated in the GNR trench, the CNT absorbed on the GNR surface could easily be encapsulated in the GNR trench. MD simulations showed that the ...

  18. Localised quantum states of atomic and molecular particles physisorbed on carbon-based nanoparticles

    Czech Academy of Sciences Publication Activity Database

    Kaprálová-Žďánská, Petra Ruth; Trachta, Michal; Bludský, Ota; Špirko, Vladimír

    2014-01-01

    Roč. 141, č. 11 (2014), "114702-1"-"114702-10". ISSN 0021-9606 R&D Projects: GA ČR GAP205/11/0571; GA ČR GAP208/11/0436; GA ČR GAP208/10/0725 Institutional support: RVO:68378271 ; RVO:61388963 Keywords : periodic structure * carbon nanostructures * graphene * quantum mechanics * physisorbed Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 2.952, year: 2014

  19. Ancient low–molecular-weight organic acids in permafrost fuel rapid carbon dioxide production upon thaw

    OpenAIRE

    Drake, Travis W.; Wickland, Kimberly P.; Spencer, Robert G.M.; McKnight, Diane M.; Striegl, Robert G.

    2015-01-01

    To our knowledge, this study is the first to directly link rapid microbial consumption of ancient permafrost-derived dissolved organic carbon (DOC) to CO2 production using a novel bioreactor. Rapid mineralization of the freshly thawed DOC was attributed to microbial decomposition of low–molecular-weight organic acids, which were completely consumed during the experiments. Our results indicate that substantial biodegradation of permafrost DOC occurs immediately after thaw and before downstream...

  20. Carbon doping in molecular beam epitaxy of GaAs from a heated graphite filament

    Science.gov (United States)

    Malik, R. J.; Nottenberg, R. N.; Schubert, E. F.; Walker, J. F.; Ryan, R. W.

    1988-01-01

    Carbon doping of GaAs grown by molecular beam epitaxy has been obtained for the first time by use of a heated graphite filament. Controlled carbon acceptor concentrations over the range of 10 to the 17th-10 to the 20th/cu cm were achieved by resistively heating a graphite filament with a direct current power supply. Capacitance-voltage, p/n junction and secondary-ion mass spectrometry measurements indicate that there is negligible diffusion of carbon during growth and with postgrowth rapid thermal annealing. Carbon was used for p-type doping in the base of Npn AlGaAs/GaAs heterojunction bipolar transistors. Current gains greater than 100 and near-ideal emitter heterojunctions were obtained in transistors with a carbon base doping of 1 x 10 to the 19th/cu cm. These preliminary results indicate that carbon doping from a solid graphite source may be an attractive substitute for beryllium, which is known to have a relatively high diffusion coefficient in GaAs.

  1. Controlled interface between carbon fiber and epoxy by molecular self-assembly method

    International Nuclear Information System (INIS)

    In this paper, a new treatment method based on molecular self-assembly on carbon fiber surface was proposed for obtaining a controlled interface between carbon fiber and epoxy matrix in composite system. To form the controlled interfacial region, the surfaces of carbon fibers were first metallized by electroless Ag plating, then were reacted with a series of thiols (different chain lengths and terminally functional groups) to form self-assembly monolayers (SAMs), which further reacted with epoxy resin to generate a strong adhesion interface. The morphology, structure and composition of untreated and treated carbon fiber surface were investigated by atomic force microscope (AFM), surface-enhanced Raman scattering spectroscopy (SERS) and X-ray photoelectron spectroscopy (XPS), respectively. SERS study showed that thiols chemisorbed on Ag/carbon fiber in the form of thiolate species via the strong S-Ag coordinative bond. XPS study further confirmed the chemisorption by an S 2p3/2 component observed at 162.2 eV. The binding energy was characteristic of silver thiolate. The interfacial shear strength of the carbon fiber/epoxy microcomposites was evaluated by the microbond technique. The results showed that there was a direct effect of the interfacial parameters changes such as chain lengths and surface functional groups on the fiber/matrix adhesion

  2. The effect of empirical potential functions on modeling of amorphous carbon using molecular dynamics method

    International Nuclear Information System (INIS)

    Empirical potentials have a strong effect on the hybridization and structure of amorphous carbon and are of great importance in molecular dynamics (MD) simulations. In this work, amorphous carbon at densities ranging from 2.0 to 3.2 g/cm3 was modeled by a liquid quenching method using Tersoff, 2nd REBO, and ReaxFF empirical potentials. The hybridization, structure and radial distribution function G(r) of carbon atoms were analyzed as a function of the three potentials mentioned above. The ReaxFF potential is capable to model the change of the structure of amorphous carbon and MD results are in a good agreement with experimental results and density function theory (DFT) at low density of 2.6 g/cm3 and below. The 2nd REBO potential can be used when amorphous carbon has a very low density of 2.4 g/cm3 and below. Considering the computational efficiency, the Tersoff potential is recommended to model amorphous carbon at a high density of 2.6 g/cm3 and above. In addition, the influence of the quenching time on the hybridization content obtained with the three potentials is discussed.

  3. On the Relationship Between Molecular Hydrogen and Carbon Monoxide Abundances in Molecular Clouds

    CERN Document Server

    Glover, S C O

    2010-01-01

    The most usual tracer of molecular gas is line emission from CO. However, the reliability of that tracer has long been questioned in environments different from the Milky Way. We study the relationship between H2 and CO abundances using a fully dynamical model of magnetized turbulence coupled to a chemical network simplified to follow only the dominant pathways for H2 and CO formation and destruction, and including photodissociation using a six-ray approximation. We find that the abundance of H2 is primarily determined by the amount of time available for its formation, which is proportional to the product of the density and the metallicity, but insensitive to photodissociation. Photodissociation only becomes important at extinctions under a few tenths of a visual magnitude, in agreement with both observational and prior theoretical work. On the other hand, CO forms quickly, within a dynamical time, but its abundance depends primarily on photodissociation, with only a weak secondary dependence on H2 abundance....

  4. Molecular dynamics simulations of defect production in graphene by carbon irradiation

    International Nuclear Information System (INIS)

    We present molecular dynamics simulations with empirical potentials to study the type of defects produced when irradiating graphene with low energy carbon ions (100 eV and 200 eV) and different dose rates. Simulations show the formation of very stable structures such as dimers, single chains of carbons and double chains of carbons. These structures are similar to those described in the literature, observed experimentally when irradiating graphene. For high doses or dose rates, the formation of nanopores is observed, similar to previous results by other authors for higher energies of the implanted ions. These simulations show how tunning the different parameters of irradiation conditions can be used to selectively create defects in graphene

  5. Molecular dynamics simulations of defect production in graphene by carbon irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Asencio, J.; Caturla, M.J., E-mail: mj.caturla@ua.es

    2015-06-01

    We present molecular dynamics simulations with empirical potentials to study the type of defects produced when irradiating graphene with low energy carbon ions (100 eV and 200 eV) and different dose rates. Simulations show the formation of very stable structures such as dimers, single chains of carbons and double chains of carbons. These structures are similar to those described in the literature, observed experimentally when irradiating graphene. For high doses or dose rates, the formation of nanopores is observed, similar to previous results by other authors for higher energies of the implanted ions. These simulations show how tunning the different parameters of irradiation conditions can be used to selectively create defects in graphene.

  6. Gas solubility of carbon dioxide and of oxygen in cyclohexanol by experiment and molecular simulation

    International Nuclear Information System (INIS)

    Highlights: ► Gas solubility measurements of carbon dioxide in liquid cyclohexanol are reported. ► Gas solubility measurements of oxygen in liquid cyclohexanol are reported. ► Henry’s law constant data is determined from the present experimental results. ► Very good agreement between experiment and molecular simulation is achieved. ► Ambiguity for the Henry’s law constant of oxygen in cyclohexanol is resolved. - Abstract: Henry’s law constant data of carbon dioxide and of oxygen in liquid cyclohexanol are determined at temperatures between (303 and 392) K by means of a precise experimental high-pressure view-cell technique with a synthetic method. Furthermore, molecular simulations are carried out with a molecular mixture model, based on the modified Lorentz–Berthelot combination rule that contains one binary interaction parameter which is adjusted to one experimental Henry’s law constant for each binary mixture. The molecular model yields good results for the Henry’s law constant over the entire temperature range.

  7. Molecular interactions on single-walled carbon nanotubes revealed by high-resolution transmission microscopy

    Science.gov (United States)

    Umeyama, Tomokazu; Baek, Jinseok; Sato, Yuta; Suenaga, Kazu; Abou-Chahine, Fawzi; Tkachenko, Nikolai V.; Lemmetyinen, Helge; Imahori, Hiroshi

    2015-07-01

    The close solid-state structure-property relationships of organic π-aromatic molecules have attracted interest due to their implications for the design of organic functional materials. In particular, a dimeric structure, that is, a unit consisting of two molecules, is required for precisely evaluating intermolecular interactions. Here, we show that the sidewall of a single-walled carbon nanotube (SWNT) represents a unique molecular dimer platform that can be directly visualized using high-resolution transmission electron microscopy. Pyrene is chosen as the π-aromatic molecule; its dimer is covalently linked to the SWNT sidewalls by aryl addition. Reflecting the orientation and separation of the two molecules, the pyrene dimer on the SWNT exhibits characteristic optical and photophysical properties. The methodology discussed here--form and probe molecular dimers--is highly promising for the creation of unique models and provides indispensable and fundamental information regarding molecular interactions.

  8. Carbon Electrode-Molecule Junctions: A Reliable Platform for Molecular Electronics.

    Science.gov (United States)

    Jia, Chuancheng; Ma, Bangjun; Xin, Na; Guo, Xuefeng

    2015-09-15

    The development of reliable approaches to integrate individual or a small collection of molecules into electrical nanocircuits, often termed "molecular electronics", is currently a research focus because it can not only overcome the increasing difficulties and fundamental limitations of miniaturization of current silicon-based electronic devices, but can also enable us to probe and understand the intrinsic properties of materials at the atomic- and/or molecular-length scale. This development might also lead to direct observation of novel effects and fundamental discovery of physical phenomena that are not accessible by traditional materials or approaches. Therefore, researchers from a variety of backgrounds have been devoting great effort to this objective, which has started to move beyond simple descriptions of charge transport and branch out in different directions, reflecting the interdisciplinarity. This Account exemplifies our ongoing interest and great effort in developing efficient lithographic methodologies capable of creating molecular electronic devices through the combination of top-down micro/nanofabrication with bottom-up molecular assembly. These devices use nanogapped carbon nanomaterials (such as single-walled carbon nanotubes (SWCNTs) and graphene), with a particular focus on graphene, as point contacts formed by electron beam lithography and precise oxygen plasma etching. Through robust amide linkages, functional molecular bridges terminated with diamine moieties are covalently wired into the carboxylic acid-functionalized nanogaps to form stable carbon electrode-molecule junctions with desired functionalities. At the macroscopic level, to improve the contact interface between electrodes and organic semiconductors and lower Schottky barriers, we used SWCNTs and graphene as efficient electrodes to explore the intrinsic properties of organic thin films, and then build functional high-performance organic nanotransistors with ultrahigh responsivities

  9. In silico carbon molecular beam epitaxial growth of graphene on the h-BN substrate: carbon source effect on van der Waals epitaxy

    Science.gov (United States)

    Lee, Jonghoon; Varshney, Vikas; Park, Jeongho; Farmer, Barry L.; Roy, Ajit K.

    2016-05-01

    Against the presumption that hexagonal boron-nitride (h-BN) should provide an ideal substrate for van der Waals (vdW) epitaxy to grow high quality graphene films, carbon molecular beam epitaxy (CMBE) techniques using solid carbon sublimation have reported relatively poor quality of the graphene. In this article, the CMBE growth of graphene on the h-BN substrate is numerically studied in order to identify the effect of the carbon source on the quality of the graphene film. The carbon molecular beam generated by the sublimation of solid carbon source materials such as graphite and glassy carbon is mostly composed of atomic carbon, carbon dimers and carbon trimers. Therefore, the graphene film growth becomes a complex process involving various deposition characteristics of a multitude of carbon entities. Based on the study of surface adsorption and film growth characteristics of these three major carbon entities comprising graphite vapour, we report that carbon trimers convey strong traits of vdW epitaxy prone to high quality graphene growth, while atomic carbon deposition is a surface-reaction limited process accompanied by strong chemisorption. The vdW epitaxial behaviour of carbon trimers is found to be substantial enough to nucleate and develop into graphene like planar films within a nanosecond of high flux growth simulation, while reactive atomic carbons tend to impair the structural integrity of the crystalline h-BN substrate upon deposition to form an amorphous interface between the substrate and the growing carbon film. The content of reactive atomic carbons in the molecular beam is suspected to be the primary cause of low quality graphene reported in the literature. A possible optimization of the molecular beam composition towards the synthesis of better quality graphene films is suggested.Against the presumption that hexagonal boron-nitride (h-BN) should provide an ideal substrate for van der Waals (vdW) epitaxy to grow high quality graphene films, carbon

  10. Molecular investigations into a globally important carbon pool: Permafrost-protected carbon in Alaskan soils

    Science.gov (United States)

    Waldrop, M.P.; Wickland, K.P.; White, Rickie; Berhe, A.A.; Harden, J.W.; Romanovsky, V.E.

    2010-01-01

    The fate of carbon (C) contained within permafrost in boreal forest environments is an important consideration for the current and future carbon cycle as soils warm in northern latitudes. Currently, little is known about the microbiology or chemistry of permafrost soils that may affect its decomposition once soils thaw. We tested the hypothesis that low microbial abundances and activities in permafrost soils limit decomposition rates compared with active layer soils. We examined active layer and permafrost soils near Fairbanks, AK, the Yukon River, and the Arctic Circle. Soils were incubated in the lab under aerobic and anaerobic conditions. Gas fluxes at -5 and 5 ??C were measured to calculate temperature response quotients (Q10). The Q10 was lower in permafrost soils (average 2.7) compared with active layer soils (average 7.5). Soil nutrients, leachable dissolved organic C (DOC) quality and quantity, and nuclear magnetic resonance spectroscopy of the soils revealed that the organic matter within permafrost soils is as labile, or even more so, than surface soils. Microbial abundances (fungi, bacteria, and subgroups: methanogens and Basidiomycetes) and exoenzyme activities involved in decomposition were lower in permafrost soils compared with active layer soils, which, together with the chemical data, supports the reduced Q10 values. CH4 fluxes were correlated with methanogen abundance and the highest CH4 production came from active layer soils. These results suggest that permafrost soils have high inherent decomposability, but low microbial abundances and activities reduce the temperature sensitivity of C fluxes. Despite these inherent limitations, however, respiration per unit soil C was higher in permafrost soils compared with active layer soils, suggesting that decomposition and heterotrophic respiration may contribute to a positive feedback to warming of this eco region. Published 2010. This article is a US Government work and is in the public domain in the

  11. Theoretical studies of zirconium and carbon clusters with molecular dynamics simulations

    International Nuclear Information System (INIS)

    In this dissertation, we will present a systematic study of structures of fullerenes ranging from C20 to C100 by introducing a novel scheme. Using our new scheme, we not only reproduce all known fullerene structures but also successfully predicted several other fullerene structures which were confirmed by experiments. By utilizing the tight-binding molecular-dynamic (TBMD) simulation, we also studied the dynamical behavior of fullerenes: Vibrations, thermal disintegration of individual clusters as well as collisions between fullerenes. If the beauty of carbon fullerene is not enough, people found that carbon can also form tubules and even speculated that they can form three-dimensional graphite-like networks. By extending our fullerene structure searching scheme, we performed a search for the ground-state structure of three dimensional carbon network. We found the most stable structure people ever proposed for simple cubic based networks. From the difference of this new form of carbon and graphite in the electronic and vibrational properties, we propose an experimental probe to identify these novel three-dimensional carbon networks

  12. Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

    International Nuclear Information System (INIS)

    Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q6 and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1)Ni was close on the inner surface of carbon nanotubes. Radial direction of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1¯, 1¯,2] crystal orientation

  13. Process of Energetic Carbon Atom Deposition on Si (001) Substrate by Molecular Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    于威; 滕晓云; 李晓苇; 傅广生

    2002-01-01

    The process of energetic C atom deposition on Si (001)-(2×1) is studied by the molecular dynamics method using the semi-empirical many-bond Tersoff potential. It is found that the incident energy of the carbon atom has an important effect on the collision process and its diffusion process on the substrate. Most of the incident energy of the carbon atom is transferred to the substrate atoms within the initial two vibration periods of substrate atoms and its value increases with the incident energy. The spreading distance and penetration depth of the incident atom increasing with the incident energy are also identified. The simulated results imply that an important effect of energy of incident carbon on the film growth at Iow substrate temperature provides activation energy for silicon carbide formation through the vibration enhancement of local substrate atoms. In addition, suppressing carbon atom inhomogeneous collection and dispensing with the silicon diffusion process may be effectively promoted by the spreading and penetration of the energetic carbon atom in the silicon substrate.

  14. Molecular Ultrasound Imaging of Early Vascular Response in Prostate Tumors Irradiated with Carbon Ions

    Directory of Open Access Journals (Sweden)

    Moritz Palmowski

    2009-09-01

    Full Text Available Individualized treatments with combination of radiotherapy and targeted drugs require knowledge about the behavior of molecular targets after irradiation. Angiogenic marker expression has been studied after conventional radiotherapy, but little is known about marker response to charged particles. For the very first time, we used molecular ultrasound imaging to intraindividually track changes in angiogenic marker expression after carbon ion irradiation in experimental tumors. Expression of intercellular adhesion molecule-1 (ICAM-1 and of αvβ3-integrin in subcutaneous AT-1 prostate cancers in rats treated with carbon ions (16 Gy was studied using molecular ultrasound and immunohistochemistry. For this purpose, cyanoacrylate microbubbles were synthesized and linked to specific ligands. The accumulation of targeted microbubbles in tumors was quantified before and 36 hours after irradiation. In addition, tumor vascularization was analyzed using volumetric Doppler ultrasound. In tumors, the accumulation of targeted microbubbles was significantly higher than in nonspecific ones and could be inhibited competitively. Before irradiation, no difference in binding of αvβ3-integrin-specific or ICAM-1-specific microbubbles was observed in treated and untreated animals. After irradiation, however, treated animals showed a significantly higher binding of αvβ3-integrin-specific microbubbles and an enhanced binding of ICAM-1-specific microbubbles than untreated controls. In both groups, a decrease in vascularization occurred during tumor growth, but no significant difference was observed between irradiated and nonirradiated tumors. In conclusion, carbon ion irradiation upregulates ICAM-1 and αvβ3-integrin expression in tumor neovasculature. Molecular ultrasound can indicate the regulation of these markers and thus may help to identify the optimal drugs and time points in individualized therapy regimens.

  15. Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys

    International Nuclear Information System (INIS)

    On-lattice Monte Carlo shows strong carbon segregation at a screw dislocation in bcc iron for carbon contents that vary from 20 to 500 ppm, typical in ultra low and low carbon steels. Molecular dynamics simulations are then carried out using the atomic coordinates of equilibrated Cottrell atmospheres. The stresses required to make the screw dislocation break free of the carbon cloud are very high compared to carbon in solid solution; the locking time is also much longer. All simulations are performed at 300 K

  16. High-Resolution Solar Imaging With Photon Sieves

    Science.gov (United States)

    Oktem, F. S.; Kamalabadi, F.; Davila, J. M.

    2014-12-01

    A photon sieve is a modification of a Fresnel zone plate in which open zones are replaced by a large number of circular holes. This lightweight optical device offers a superior image forming capability compared with the Fresnel zone plate, and is specially suited to observations at UV and x-ray wavelengths where refractive lenses are not available due to strong absorption of materials, and reflective mirrors are difficult to manufacture to achieve near diffraction-limited resolution. At these shorter wavelengths, photon sieves enable diffraction-limited imaging performance with relaxed manufacturing tolerances, and simple and low-cost fabrication. In this work, we present a new photon sieve imaging modality that, unlike previous designs, takes advantage of chromatic aberration. The fact that different wavelengths are focused at different distances from photon sieve is exploited to develop a novel multi-spectral imaging technique. The idea is to use a photon sieve imaging system with a moving detector which records images at different planes. Each measurement consists of superimposed images of different wavelengths, with each individual image being either in focus or out of focus. For spatially incoherent illumination, we study the problem of recovering the individual images from these superimposed measurements. We first formulate the discrete forward problem using the closed-form Fresnel imaging formulas. The inverse problem is then a multi-frame deconvolution problem involving multiple objects, and is formulated as a maximum posterior estimation problem. The resulting nonlinear optimization problem is solved using a fixed-point iterative algorithm. In contrast to traditional spectral imagers employing a series of wavelength filters, the proposed technique relies on a simple optical system, but incorporates powerful image processing methods to form spectral images computationally. In addition to diffraction-limited high spatial resolution enabled by photon sieves

  17. Rectifying Properties of a Nitrogen/Boron-Doped Capped-Carbon-Nanotube-Based Molecular Junction

    Institute of Scientific and Technical Information of China (English)

    ZHAO Peng; LIU De-Sheng; ZHANG Ying; WANG Pei-Ji; ZHANG Zhong

    2011-01-01

    @@ Based on the non-equilibrium Green's function method and first-principles density functional theory calculations, we investigate the electronic transport properties of a nitrogen/boron-doped capped-single-walled carbonnanotube-based molecular junction.Obvious rectifying behavior is observed and it is strongly dependent on the doping site.The best rectifying performance can be carried out when the nitrogen/boron atom dopes at a carbon site in the second layer.Moreover, the rectifying performance can be further improved by adjusting the distance between the Cso nanotube caps.%Based on the non-equilibrium Green's function method and first-principles density functional theory calculations, we investigate the electronic transport properties of a nitrogen/boron-doped capped-single-walled carbon-nanotube-based molecular junction. Obvious rectifying behavior is observed and it is strongly dependent on the doping site. The best rectifying performance can be carried out when the nitrogen/boron atom dopes at a carbon site in the second layer. Moreover, the rectifying performance can be further improved by adjusting the distance between the C60 nanotube caps.

  18. Organic Geochemistry of the Hamersley Province: Relationships Among Organic Carbon Isotopes, Molecular Fossils, and Lithology

    Science.gov (United States)

    Eigenbrode, Jennifer L.

    2012-01-01

    Molecular fossils are particularly valuable ancient biosignatures that can provide key insight about microbial sources and ecology in early Earth studies. In particular, hopanes carrying 2-methyl or 3-methyl substituents are proposed to be derived from cyanobacteria and oxygen-respiring methanotrophs, respectively, based on both their modem occurrences and their Proterozoic and Phanerozoic sedimentary distributions. Steranes are likely from ancestral eukaryotes. The distribution of methylhopanes, steranes, and other biomarkers in 2.72-2.56 billion-year-old rocks from the Hamersley Province, Western Australia show relationships to lithology, facies, and isotopes of macromolecular carbon, and other biomarkers. These observations support biomarker syngenicity and thermal maturity. Moreover, ecological signatures are revealed, including a surprising relationship between isotopic values for bulk macromolecular carbon and the biomarker for methanotrophs. The record suggests that cyanobacteria were likely key organisms of shallow-water microbial ecosystems providing molecular oxygen, fixed carbon, and possibly fixed nitrogen, and methanotrophs were not alone in recycling methane and other C-13-depleted substrates.

  19. Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment

    Directory of Open Access Journals (Sweden)

    Zhuang Wang

    2015-01-01

    Full Text Available Molecular interactions between carbon nanoparticles (CNPs and a double-stranded deoxyribonucleic acid (dsDNA fragment were investigated using molecular dynamics (MD simulations. Six types of CNPs including fullerenes (C60 and C70, (8,0 single-walled carbon nanotube (SWNT, (8,0 double-walled carbon nanotube (DWNT, graphene quantum dot (GQD, and graphene oxide quantum dot (GOQD were studied. Analysis of the best geometry indicates that the dsDNA fragment can bind to CNPs through pi-stacking and T-shape. Moreover, C60, DWNT, and GOQD bind to the dsDNA molecules at the minor groove of the nucleotide, and C70, SWNT, and GQD bind to the dsDNA molecules at the hydrophobic ends. Estimated interaction energy implies that van der Waals force may mainly contribute to the mechanisms for the dsDNA-C60, dsDNA-C70, and dsDNA-SWNT interactions and electrostatic force may contribute considerably to the dsDNA-DWNT, dsDNA-GQD, and dsDNA-GOQD interactions. On the basis of the results from large-scale MD simulations, it was found that the presence of the dsDNA enhances the dispersion of C60, C70, and SWNT in water and has a slight impact on DWNT, GQD, and GOQD.

  20. Is atomic carbon a good tracer of molecular gas in metal-poor galaxies?

    CERN Document Server

    Glover, Simon C O

    2015-01-01

    Carbon monoxide (CO) is widely used as a tracer of molecular hydrogen (H2) in metal-rich galaxies, but is known to become ineffective in low metallicity dwarf galaxies. Atomic carbon has been suggested as a superior tracer of H2 in these metal-poor systems, but its suitability remains unproven. To help us to assess how well atomic carbon traces H2 at low metallicity, we have performed a series of numerical simulations of turbulent molecular clouds that cover a wide range of different metallicities. Our simulations demonstrate that in star-forming clouds, the conversion factor between [CI] emission and H2 mass, $X_{\\rm CI}$, scales approximately as $X_{\\rm CI} \\propto Z^{-1}$. We recover a similar scaling for the CO-to-H2 conversion factor, $X_{\\rm CO}$, but find that at this point in the evolution of the clouds, $X_{\\rm CO}$ is consistently smaller than $X_{\\rm CI}$, by a factor of a few or more. We have also examined how $X_{\\rm CI}$ and $X_{\\rm CO}$ evolve with time. We find that $X_{\\rm CI}$ does not vary ...

  1. Dynamic molecular structure of plant biomass-derived black carbon (biochar)

    Energy Technology Data Exchange (ETDEWEB)

    Keiluweit, M.; Nico, P.S.; Johnson, M.G.; Kleber, M.

    2009-11-15

    Char black carbon (BC), the solid residue of incomplete combustion, is continuously being added to soils and sediments due to natural vegetation fires, anthropogenic pollution, and new strategies for carbon sequestration ('biochar'). Here we present a molecular-level assessment of the physical organization and chemical complexity of biomass-derived chars and, specifically, that of aromatic carbon in char structures. BET-N{sub 2} surface area, X-ray diffraction (XRD), synchrotron-based Near-edge X-ray Absorption Fine Structure (NEXAFS), and Fourier transform infrared (FT-IR) spectroscopy are used to show how two plant materials (wood and grass) undergo analogous, but quantitatively different physical-chemical transitions as charring temperature increases from 100 to 700 C. These changes suggest the existence of four distinct categories of char consisting of a unique mixture of chemical phases and physical states: (i) in transition chars the crystalline character of the precursor materials is preserved, (ii) in amorphous chars the heat-altered molecules and incipient aromatic polycondensates are randomly mixed, (iii) composite chars consist of poorly ordered graphene stacks embedded in amorphous phases, and (iv) turbostratic chars are dominated by disordered graphitic crystallites. The molecular variations among the different char categories translate into differences in their ability to persist in the environment and function as environmental sorbents.

  2. Carbon doping of GaN with CBr4 in radio-frequency plasma-assisted molecular beam epitaxy

    OpenAIRE

    Green, D S; Mishra, U. K.; Speck, J.S.

    2004-01-01

    Carbon tetrabromide (CBr4) was studied as an intentional dopant during rf plasma molecular beam epitaxy of GaN. Secondary ion mass spectroscopy was used to quantify incorporation behavior. Carbon was found to readily incorporate under Ga-rich and N-rich growth conditions with no detectable bromine incorporation. The carbon incorporation [C] was found to be linearly related to the incident CBr4 flux. Reflection high-energy electron diffraction, atomic force microscopy and x-ray diffraction wer...

  3. Multi-walled carbon nanotube reinforced ultra-high molecular weight polyethylene composites

    Science.gov (United States)

    Ruan, Shilun

    This thesis is concerned with the development of high performance ultrahigh molecular polyethylene (UHMWPE) fibers reinforced using multiwalled carbon nanotubes (MWCNTs). A novel process has been developed, whereby, MWCNT/UHMWPE nanocomposite fibers with Young's modulus up to 137 GPa and tensile strength of ˜4.2 GPa has been produced. This fiber possesses the best specific mechanical properties amongst all current commercial high performance fibers. Systematic investigations were carried out to elucidate the mechanisms of reinforcement. Firstly, systematical experimental studies were carried out to investigate the CNT reinforcing effect on nanocomposite fibers prepared with different PE molecular orientations. The overall effect can be classified into three regions. At low molecular orientation levels, the CNTs act to toughen and strengthen the nanocomposites. At the intermediate molecular orientations, the CNTs have negligible effects on the mechanical properties of the nanocomposites. At very high molecular orientations, the CNTs act to mainly stiffen and strengthen the nanocomposite. Secondly, systematic investigations were carried out to investigate the structure evolution as well as the load transfer between the embedded CNTs and that of the matrix PE. Thermal and morphological studies demonstrate that CNTs act as effective nucleation sites for PE crystal growth. The load transfer mechanisms in both the low and high molecular orientation fibers are similar. Major differences were related to CNT alignment effects. The highly oriented fibers show CNT alignment effect in the initial elastic regime, whereas the CNTs in the fibers of low molecular orientations show no appreciable alignment in the elastic regime. Finally, based on the experimental observations, a mechanistic model has been proposed to elucidate the reinforcement mechanisms. This model proposes that there exists an absorption layer surrounding CNTs. (Abstract shortened by UMI.)

  4. A Chemical Template for Synthesis of Molecular Sheets of Calcium Carbonate.

    Science.gov (United States)

    Rianasari, Ina; Benyettou, Farah; Sharma, Sudhir Kumar; Blanton, Thomas; Kirmizialtin, Serdal; Jagannathan, Ramesh

    2016-01-01

    Inspired by the discovery of graphene and its unique properties, we focused our research to develop a scheme to create nacre like lamellar structures of molecular sheets of CaCO3 interleaved with an organic material, namely carbon. We developed a facile, chemical template technique, using a formulation of poly(acrylic) acid (PAA) and calcium acetate to create lamellar stacks of single crystal sheets of CaCO3, with a nominal thickness of 17 Å, the same as a unit-cell dimension for calcite (c-axis = 17.062 Å), interleaved with amorphous carbon with a nominal thickness of 8 Å. The strong binding affinity between carboxylate anions and calcium cations in the formulation was used as a molecular template to guide CaCO3 crystallization. Computational modeling of the FTIR spectra showed good agreement with experimental data and confirmed that calcium ions are bridged between polymer chains, resulting in a net-like polymer structure. The process readily lends itself to explore the feasibility of creating molecular sheets of other important inorganic materials and potentially find applications in many fields such as super capacitors and "low k di-electric" systems. PMID:27145699

  5. A Chemical Template for Synthesis of Molecular Sheets of Calcium Carbonate

    Science.gov (United States)

    Rianasari, Ina; Benyettou, Farah; Sharma, Sudhir Kumar; Blanton, Thomas; Kirmizialtin, Serdal; Jagannathan, Ramesh

    2016-05-01

    Inspired by the discovery of graphene and its unique properties, we focused our research to develop a scheme to create nacre like lamellar structures of molecular sheets of CaCO3 interleaved with an organic material, namely carbon. We developed a facile, chemical template technique, using a formulation of poly(acrylic) acid (PAA) and calcium acetate to create lamellar stacks of single crystal sheets of CaCO3, with a nominal thickness of 17 Å, the same as a unit-cell dimension for calcite (c–axis = 17.062 Å), interleaved with amorphous carbon with a nominal thickness of 8 Å. The strong binding affinity between carboxylate anions and calcium cations in the formulation was used as a molecular template to guide CaCO3 crystallization. Computational modeling of the FTIR spectra showed good agreement with experimental data and confirmed that calcium ions are bridged between polymer chains, resulting in a net-like polymer structure. The process readily lends itself to explore the feasibility of creating molecular sheets of other important inorganic materials and potentially find applications in many fields such as super capacitors and “low k di-electric” systems.

  6. A Chemical Template for Synthesis of Molecular Sheets of Calcium Carbonate

    Science.gov (United States)

    Rianasari, Ina; Benyettou, Farah; Sharma, Sudhir Kumar; Blanton, Thomas; Kirmizialtin, Serdal; Jagannathan, Ramesh

    2016-01-01

    Inspired by the discovery of graphene and its unique properties, we focused our research to develop a scheme to create nacre like lamellar structures of molecular sheets of CaCO3 interleaved with an organic material, namely carbon. We developed a facile, chemical template technique, using a formulation of poly(acrylic) acid (PAA) and calcium acetate to create lamellar stacks of single crystal sheets of CaCO3, with a nominal thickness of 17 Å, the same as a unit-cell dimension for calcite (c–axis = 17.062 Å), interleaved with amorphous carbon with a nominal thickness of 8 Å. The strong binding affinity between carboxylate anions and calcium cations in the formulation was used as a molecular template to guide CaCO3 crystallization. Computational modeling of the FTIR spectra showed good agreement with experimental data and confirmed that calcium ions are bridged between polymer chains, resulting in a net-like polymer structure. The process readily lends itself to explore the feasibility of creating molecular sheets of other important inorganic materials and potentially find applications in many fields such as super capacitors and “low k di-electric” systems. PMID:27145699

  7. Selective visualization of point defects in carbon nanotubes at the atomic scale by an electron-donating molecular tip.

    Science.gov (United States)

    Nishino, Tomoaki; Kanata, Satoshi; Umezawa, Yoshio

    2011-07-14

    Electron-donating molecular tips were used for the observation of single-walled carbon nanotubes (SWNTs). Defects in SWNTs were selectively visualized at the atomic scale on the basis of charge-transfer interaction with the molecular tip. PMID:21629907

  8. Focusing properties of phase-only generalized Fibonacci photon sieves

    Science.gov (United States)

    Ke, Jie; Zhang, Junyong

    2016-06-01

    We propose a new algorithm to extend the standard Fibonacci photon sieve to the phase-only generalized Fibonacci photon sieve (GFiPS) and find that the focusing properties of the phase-only GFiPS are only relevant to the characteristic roots of the recursion relation of the generalized Fibonacci sequences. By switching the transparent and opaque zones on the basis of the generalized Fibonacci sequences, we not only realize adjustable bifocal lengths, but also give their corresponding analytic expressions. Besides, we investigate a special phase-only GFiPS, a spiral-phase GFiPS, which can present twin vortices along the axial coordinate. Compared with the single focusing system, bifocal system can be exploited to enhance the processing speed, and offer a broad range of applications, such as direct laser writing, optical tweezers or atom trapping and paralleled fluorescence microscope.

  9. A parallel line sieve for the GNFS Algorithm

    Directory of Open Access Journals (Sweden)

    Sameh Daoud

    2014-08-01

    Full Text Available RSA is one of the most important public key cryptosystems for information security. The security of RSA depends on Integer factorization problem, it relies on the difficulty of factoring large integers. Much research has gone into problem of factoring a large number. Due to advances in factoring algorithms and advances in computing hardware the size of the number that can be factorized increases exponentially year by year. The General Number Field Sieve algorithm (GNFS is currently the best known method for factoring large numbers over than 110 digits. In this paper, a parallel GNFS implementation on a BA-cluster is presented. This study begins with a discussion of the serial algorithm in general and covers the five steps of the algorithm. Moreover, this approach discusses the parallel algorithm for the sieving step. The experimental results have shown that the algorithm has achieved a good speedup and can be used for factoring a large integers.

  10. PHOTOSYNTHESIS OF CARBON DIOXIDE FROM CARBON SURFACES COATED WITH OXYGEN: IMPLICATIONS FOR INTERSTELLAR MOLECULAR CLOUDS AND THE OUTER SOLAR SYSTEM

    International Nuclear Information System (INIS)

    We investigate via infrared spectroscopy the synthesis of CO2 by ultraviolet irradiation (6.41 eV) of amorphous carbon covered with solid O2 at 21 K. Oxidation occurs at the O2-carbon interface promoted by photon excitation or dissociation of O2 molecules. The CO2 production is linear with photon fluence with a yield of 3.3 ± 0.3 × 10–5 CO2 photon–1; the yield does not decrease at high fluences (at least up to 2 × 1019 photons cm–2) since CO2 is not photodissociated at this photon energy. Replacing oxygen with water ice did not produce CO2 since H2O does not dissociate at this photon energy. The CO2 synthesis process discussed in this Letter does not require H2O or CO and may be important in cold astrophysical environments where O2 could be locally segregated on carbonaceous grains, such as in molecular clouds and icy objects in the outer solar system.

  11. A parallel line sieve for the GNFS Algorithm

    OpenAIRE

    Sameh Daoud; Ibrahim Gad

    2014-01-01

    RSA is one of the most important public key cryptosystems for information security. The security of RSA depends on Integer factorization problem, it relies on the difficulty of factoring large integers. Much research has gone into problem of factoring a large number. Due to advances in factoring algorithms and advances in computing hardware the size of the number that can be factorized increases exponentially year by year. The General Number Field Sieve algorithm (GNFS) is currently the best ...

  12. 3D Oxidized Graphene Frameworks for Efficient Nano Sieving

    Science.gov (United States)

    Pawar, Pranav Bhagwan; Saxena, Sumit; Badhe, Dhanashree Kamlesh; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-01-01

    The small size of Na+ and Cl− ions provides a bottleneck in desalination and is a challenge in providing alternatives for continuously depleting fresh water resources. Graphene by virtue of its structural properties has the potential to address this issue. Studies have indicated that use of monolayer graphene can be used to filter micro volumes of saline solution. Unfortunately it is extremely difficult, resource intensive and almost impractical with current technology to fabricate operational devices using mono-layered graphene. Nevertheless, graphene based devices still hold the key to solve this problem due to its nano-sieving ability. Here we report synthesis of oxidized graphene frameworks and demonstrate a functional device to desalinate and purify seawater from contaminants including Na+ and Cl− ions, dyes and other microbial pollutants. Micro-channels in these frameworks help in immobilizing larger suspended solids including bacteria, while nano-sieving through graphene enables the removal of dissolved ions (e.g. Cl−). Nano-sieving incorporated with larger frameworks has been used in filtering Na+ and Cl− ions in functional devices. PMID:26892277

  13. 3D Oxidized Graphene Frameworks for Efficient Nano Sieving.

    Science.gov (United States)

    Pawar, Pranav Bhagwan; Saxena, Sumit; Badhe, Dhanashree Kamlesh; Chaudhary, Raghvendra Pratap; Shukla, Shobha

    2016-01-01

    The small size of Na(+) and Cl(-) ions provides a bottleneck in desalination and is a challenge in providing alternatives for continuously depleting fresh water resources. Graphene by virtue of its structural properties has the potential to address this issue. Studies have indicated that use of monolayer graphene can be used to filter micro volumes of saline solution. Unfortunately it is extremely difficult, resource intensive and almost impractical with current technology to fabricate operational devices using mono-layered graphene. Nevertheless, graphene based devices still hold the key to solve this problem due to its nano-sieving ability. Here we report synthesis of oxidized graphene frameworks and demonstrate a functional device to desalinate and purify seawater from contaminants including Na(+) and Cl(-) ions, dyes and other microbial pollutants. Micro-channels in these frameworks help in immobilizing larger suspended solids including bacteria, while nano-sieving through graphene enables the removal of dissolved ions (e.g. Cl(-)). Nano-sieving incorporated with larger frameworks has been used in filtering Na(+) and Cl(-) ions in functional devices. PMID:26892277

  14. Compressive characteristics of single walled carbon nanotube with water interactions investigated by using molecular dynamics simulation

    International Nuclear Information System (INIS)

    The elastic properties of single walled carbon nanotube (SWCNT) with surrounding water interactions are studied using molecular dynamics simulation technique. The compressive loading characteristic of carbon nanotubes (CNTs) in a fluidic medium such as water is critical for its role in determining the lifetime and stability of CNT based nano-fluidic devices. In this paper, we conducted a comprehensive analysis on the effect of geometry, chirality and density of encapsulated water on the elastic properties of SWCNT. Our studies show that defect density and distribution can strongly impact the compressive resistance of SWCNTs in water. Further studies were conducted on capped SWCNTs with varying densities of encapsulated water, which is necessary to understand the strength of CNT as a potential drug carrier. The results obtained from this paper will help determining the potential applications of CNTs in the field of nano-electromechanical systems (NEMS) such as nano-biological and nano-fluidic devices.

  15. Compressive characteristics of single walled carbon nanotube with water interactions investigated by using molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Wong, C.H., E-mail: chwong@ntu.edu.sg; Vijayaraghavan, V.

    2014-01-24

    The elastic properties of single walled carbon nanotube (SWCNT) with surrounding water interactions are studied using molecular dynamics simulation technique. The compressive loading characteristic of carbon nanotubes (CNTs) in a fluidic medium such as water is critical for its role in determining the lifetime and stability of CNT based nano-fluidic devices. In this paper, we conducted a comprehensive analysis on the effect of geometry, chirality and density of encapsulated water on the elastic properties of SWCNT. Our studies show that defect density and distribution can strongly impact the compressive resistance of SWCNTs in water. Further studies were conducted on capped SWCNTs with varying densities of encapsulated water, which is necessary to understand the strength of CNT as a potential drug carrier. The results obtained from this paper will help determining the potential applications of CNTs in the field of nano-electromechanical systems (NEMS) such as nano-biological and nano-fluidic devices.

  16. Molecular Dynamics Simulations of the Thermal Conductivity of Single-Wall Carbon Nanotubes

    Science.gov (United States)

    Osman, M.; Srivastava, Deepak; Govindan,T. R. (Technical Monitor)

    2000-01-01

    Carbon nanotubes (CNT) have very attractive electronic, mechanical. and thermal properties. Recently, measurements of thermal conductivity in single wall CNT mats showed estimated thermal conductivity magnitudes ranging from 17.5 to 58 W/cm-K at room temperature. which are better than bulk graphite. The cylinderical symmetry of CNT leads to large thermal conductivity along the tube axis, additionally, unlike graphite. CNTs can be made into ropes that can be used as heat conducting pipes for nanoscale applications. The thermal conductivity of several single wall carbon nanotubes has been calculated over temperature range from l00 K to 600 K using non-equilibrium molecular dynamics using Tersoff-Brenner potential for C-C interactions. Thermal conductivity of single wall CNTs shows a peaking behavior as a function of temperature. Dependence of the peak position on the chirality and radius of the tube will be discussed and explained in this presentation.

  17. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    Science.gov (United States)

    Verkhovtsev, Alexey V.; Schramm, Stefan; Solov'yov, Andrey V.

    2014-09-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the (12,0) nanotube consisting of 720 carbon atoms and the icosahedral Ni309 cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order to validate the parameters of the Ni-C interaction utilized in the simulations, DFT calculations of the potential energy surface for carbon-nickel compounds are performed. The calculated dissociation energy of the Ni-C bond is in good agreement with the values, which correspond to the case of a stable and not deformed nanotube simulated within the MD approach.

  18. Motion and energy dissipation of single-walled carbon nanotube on graphite by molecular dynamics simulation

    International Nuclear Information System (INIS)

    The motion and energy dissipation of carbon nanotubes (CNTs) have important influence on their application. This paper investigated the sliding of single-walled carbon nanotubes (SWCNTs) on a graphite substrate using molecular dynamics simulation. An interesting phenomenon was observed in the commensurate interface. The carbon nanotube slid in not only the initial velocity direction but also perpendicular to the initial velocity with only a slight rolling in the later stage of motion. The direction and distance of motion were related to the initial interfacial configuration when the CNT started to slide and presented a certain degree of randomness. This phenomenon could be attributed to the SWCNT not having a platform on the bottom, which caused a low interfacial potential barrier. Therefore, no obvious ‘stick-slip’ occurred. In the incommensurate state, the SWCNT slid on the graphite substrate in the initial direction for the process, and the velocity slowly decreased. The temperature slightly influenced the carbon nanotube’s motion mainly because of random thermal fluctuations. (papers)

  19. Symmetry-adapted non-equilibrium molecular dynamics of chiral carbon nanotubes under tensile loading

    Science.gov (United States)

    Aghaei, Amin; Dayal, Kaushik

    2011-06-01

    We report on non-equilibrium molecular dynamics calculations of chiral single-wall carbon nanotubes using the framework of Objective Structures. This enables us to adapt molecular dynamics to the symmetry of chiral nanotubes and efficiently simulate these systems with small unit cells. We outline the method and the adaptation of a conventional thermostat and barostat to this setting. We then apply the method in order to examine the behavior of nanotubes with various chiralities subject to a constant extensional strain rate. We examine the effects of temperature, strain rate, and pre-compression/pre-tension. We find a range of failure mechanisms, including the formation of Stone-Wales defects, the opening of voids, and the motion of atoms out of the cross-section.

  20. Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

    International Nuclear Information System (INIS)

    The effects of the diameters of single-walled carbon nanotubes (SWCNTs) (7.83 Å to 27.40 Å) and temperature (20 K–45 K) on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation. (condensed matter: structural, mechanical, and thermal properties)

  1. Size dependency and potential field influence on deriving mechanical properties of carbon nanotubes using molecular dynamics

    Directory of Open Access Journals (Sweden)

    K.G.S. Dilrukshi

    2015-07-01

    Full Text Available A thorough understanding on the mechanical properties of carbon nanotube (CNT is essential in extending the advanced applications of CNT based systems. However, conducting experiments to estimate mechanical properties at this scale is extremely challenging. Therefore, development of mechanistic models to estimate the mechanical properties of CNTs along with the integration of existing continuum mechanics concepts is critically important. This paper presents a comprehensive molecular dynamics simulation study on the size dependency and potential function influence of mechanical properties of CNT. Commonly used reactive bond order (REBO and adaptive intermolecular reactive bond order (AIREBO potential functions were considered in this regard. Young’s modulus and shear modulus of CNTs are derived by integrating classical continuum mechanics concepts with molecular dynamics simulations. The results indicate that the potential function has a significant influence on the estimated mechanical properties of CNTs, and the influence of potential field is much higher when studying the torsional behaviour of CNTs than the tensile behaviour.

  2. Simulation Studies of the Damaging Effect of Molecular Hydrogen gas on Double Walled Carbon Nanotubes.

    Directory of Open Access Journals (Sweden)

    Ali Ershadi

    2015-06-01

    Full Text Available The hydrogen damage in the double walled carbon nanotubes (DWCNTs was studied through molecular simulation.The simulation performed in the measuring domain has the dimensions of about 20×20×13 A. Our calculations revealed that the partial pressure of the hydrogen gas between the two walls is 180 atm and this pressure is equal to hydrogen density of 7.6 mol/L.This simulation procedure showed that the partial amount of the hydrogen molecules gas at first dissociated and then penetrate to the external wall of DWCNT.This approach is similar to hydrogen embrittlement on metals surface.

  3. Molecular Dynamical Simulation of Water/Ice Phase Transitions within Carbon Nanotubes under Various Pressures

    International Nuclear Information System (INIS)

    A molecular dynamics simulation is performed for water confined within carbon nanotubes with diameters 11.00 Å and 12.38 Å. Under pressures from 0.1 MPa to 500 MPa the simulations are carried out by cooling from 300 K to 240 K. Water molecules tend to transform from disordered to ordered with different configurations (square, pentagonal, hexagonal and hexagonal plus a chain). It is concluded that denser structures may appear under high pressures. (condensed matter: structure, mechanical and thermal properties)

  4. Liquid flow-induced energy harvesting in carbon nanotubes: a molecular dynamics study.

    Science.gov (United States)

    Xu, Baoxing; Chen, Xi

    2013-01-28

    Energy harvesting by the flow of a hydrochloric acid-water solution through a carbon nanotube (CNT) is explored using atomistic simulations. Through ion configurations near the CNT wall, the ion drifting velocity is obtained, and the induced voltage along the axial direction is obtained as a function of key material and system parameters, including the applied flow rate, ambient temperature, solution concentration and nanotube diameter. The molecular mechanism of ion hopping and motion is elucidated and related to the variation of material and system parameters. PMID:23223386

  5. Molecular imprinted polypyrrole modified glassy carbon electrode for the determination of tobramycin

    International Nuclear Information System (INIS)

    Graphical abstract: Atomic force microscopic images of (A) bare GCE and (B) TOB imprinted PPy/GCE surface. - Highlights: • Glassy carbon electrode based on molecularly imprinted polypyrrole was prepared. • The developed surfaces were characterized by AFM, FTIR, EIS and CV. • The developed nanosensor was applied to egg and milk samples. - Abstract: Over the past two decades, molecular imprinted polymers have attracted a broad interest from scientists in sensor development. In the preparation of molecular imprinted polymers the desired molecule (template) induces the creation of specific recognition sites in the polymer. In this study, the glassy carbon electrode (GCE) based on molecularly imprinted polypyrrole (PPy) was fabricated for the determination of tobramycin (TOB). The developed electrode was prepared by incorporation of a template molecule (TOB) during the electropolymerization of pyrrole on GCE in aqueous solution using cyclic voltammetry (CV) method. The performance of the imprinted and non-imprinted electrodes was evaluated by square wave voltammetry (SWV). The effect of pH, monomer and template concentrations, electropolymerization cycles on the performance of the imprinted and non-imprinted electrodes was investigated and optimized. The non-modified and TOB-imprinted surfaces were characterized by using atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FTIR), electrochemical impedance spectroscopy (EIS) and CV. The linearity range of TOB was 5.0 × 10−10–1.0 × 10−8 M with the detection limit of 1.4 × 10−10 M. The developed nanosensor was applied successfully for the determination of TOB in egg and milk

  6. Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

    International Nuclear Information System (INIS)

    The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs

  7. Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

    Energy Technology Data Exchange (ETDEWEB)

    Rastogi, Monisha [School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh 175 001 (India); Vaish, Rahul, E-mail: rahul@iitmandi.ac.in [School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh 175 001 (India); Materials Research Centre, Indian Institute of Science, Bangalore 560 012 (India)

    2015-05-15

    The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.

  8. Spectroscopy, dynamics and molecular theory of carbon plasmas and vapors advances in the understanding of the most complex high-temperature elemental system

    CERN Document Server

    Nemes, Laszlo

    2011-01-01

    This book is a stop-gap contribution to the science and technology of carbon plasmas and carbon vapors. It strives to cover two strongly related fields: the molecular quantum theory of carbon plasmas and carbon nanostructures; and the molecular and atomic spectroscopy of such plasmas and vapors. These two fields of research are strongly intertwined and thus reinforce one another. Even though the use of carbon nanostructures is increasing by the day and their practical uses are emerging, there is no modern review on carbon plasmas, especially from molecular theoretical and spectroscopic viewpoi

  9. Tamices moleculares que combinan micro y meso porosidad: una revisión

    Directory of Open Access Journals (Sweden)

    Carmen M. López*

    2009-12-01

    Full Text Available Molecular sieves combining micro and mesoporosity: a review. A review of molecular sieves combining micro and mesoporosity is presented. A summary of different routes employed for the preparation of these solids, is showed by citing recent works reported in this subject. In order to evaluate the catalytic potential of these new solids, several catalytic studies are presented.

  10. Molecular dynamics simulation of non-covalent single-walled carbon nanotube functionalization with surfactant peptides.

    Science.gov (United States)

    Barzegar, Abolfazl; Mansouri, Alireza; Azamat, Jafar

    2016-03-01

    Non-covalent functionalized single-walled carbon nanotubes (SWCNTs) with improved solubility and biocompatibility can successfully transfer drugs, DNA, RNA, and proteins into the target cells. Theoretical studies such as molecular docking and molecular dynamics simulations in fully atomistic scale were used to investigate the hydrophobic and aromatic π-π-stacking interaction of designing four novel surfactant peptides for non-covalent functionalization of SWCNTs. The results indicated that the designed peptides have binding affinity towards SWCNT with constant interactions during MD simulation times, and it can even be improved by increasing the number of tryptophan residues. The aromatic content of the peptides plays a significant role in their adsorption in SWCNT wall. The data suggest that π-π stacking interaction between the aromatic rings of tryptophan and π electrons of SWCNTs is more important than hydrophobic effects for dispersing carbon nanotubes; nevertheless SWCNTs are strongly hydrophobic in front of smooth surfaces. The usage of aromatic content of peptides for forming SWCNT/peptide complex was proved successfully, providing new insight into peptide design strategies for future nano-biomedical applications. PMID:26811869

  11. Dispersion of carbon nanotubes using mixed surfactants: experimental and molecular dynamics simulation studies.

    Science.gov (United States)

    Sohrabi, B; Poorgholami-Bejarpasi, N; Nayeri, N

    2014-03-20

    The ability of cationic-rich and anionic-rich mixtures of CTAB (cetyltrimethylammonium bromide) and SDS (sodium dodecyl sulfate) for dispersing of carbon nanotubes (CNTs) in aqueous media has been studied through both the experimental and molecular dynamics simulation methods. Compared to the pure CTAB and SDS, these mixtures are more effective with the lower concentrations and more individual CNTs, reflecting a synergistic effect in these mixtures. The synergistic effects observed in mixed surfactant systems are mainly due to the electrostatic attractions between surfactant heads. In addition, the surface charge related to the colloidal stability of mixed surfactant-covered nanotubes has been characterized by means of ζ-potential measurements. The results indicate that the hydrophobic interactions between surfactant tails also give rise to the higher adsorption of surfactant molecules. Furthermore, molecular dynamics (MD) simulations have been performed to provide insight about the structure of surfactant aggregates onto nanotubes and to attempt an explanation of the experimental results. The MD simulation results indicate that the random and disordered adsorption of mixed surfactants onto carbon nanotubes may be preferred for a low surfactant concentration. Our research may provide experimental and theoretical bases for using mixed surfactants to disperse CNTs, which can open an avenue for new applications of mixed surfactants. PMID:24555914

  12. Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

    Science.gov (United States)

    Srivastava, Ashish Kumar; Mokhalingam, A.; Singh, Akhileshwar; Kumar, Dinesh

    2016-05-01

    Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young's modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young's modulus of the Al matrix up to 77 % as compared to pure Al.

  13. SCOPING STUDIES TO DEVELOP A METHOD TO DETERMINE PARTICLE SIZE IN SIMULANT SLUDGE SLURRIES BY SIEVING

    International Nuclear Information System (INIS)

    A physical separation method (i.e. sieving) was investigated to determine particle size distribution in non-radioactive sludge slurry simulants with the goal of implementation into the SRNL (Savannah River National Laboratory) shielded cells for use with radioactive sludge slurries. The investigation included obtaining the necessary experimental equipment, developing accessory equipment for use with the sieve shaker (to be able to sieve simulant slurries with aqueous solutions), sieving three different simulant slurries through a number of sieves and determining the particle size distribution gravimetrically, and developing a sufficient cleaning protocol of the sieves for re-use. The experimental protocol involved successive sieving of a NIST standard (to check the particle size retention of the sieves) and three non-radioactive slurry simulants (Batch 3 Tank 40 Test 3, Tank 40 Drum 3 and CETL Sludge Batch 2, which had been previously characterized by Microtrac analysis) through smaller and smaller sieves (150 microns x 5 microns) via use of the wet sieving system or by hand. For each of the three slurries, duplicate experiments were carried out using filtered supernate and DI water (to check the accuracy of the method versus Microtrac data) to sieve the slurry. Particle size determinations using the wet sieving system with DI water agree well with Microtrac data on a volume basis and in some cases the sieving data may be more accurate particularly if the material sieved had large particles. A correction factor had to be applied to data obtained from experiments done with supernate due to the dissolved solids which dried upon the sieves in the drying stage of the experiments. Upon subtraction of the correction factors, the experimental results were very similar to those obtained with DI water. It should be noted that approximately 250 mL of each of three simulant slurries was necessary to have enough filtered supernate available to carry out the experiments. The

  14. Molecular Dynamics Simulation of Carbon Dioxide in Single-Walled Carbon Nanotubes in the Presence of Water: Structure and Diffusion Studies

    OpenAIRE

    Svoboda, M; Brennan, J.K.; Lísal, M. (Martin)

    2016-01-01

    We present a molecular dynamics study on the structure and diffusion of carbon dioxide in single-walled carbon nanotubes (SWCNTs) in the presence of water. We consider (10,10) and (15,15) SWCNTs of nanotube diameter 13.6 and 20.3 angstrom, respectively, with amounts of pre-adsorbed water equal to 0, 0.025, 0.1, and 0.2 g/cm(3). The density of the carbon dioxide in the SWCNTs corresponds to the maximum amount adsorbed at 300 K and 37.6 bar, as previously determined by grand canonical Monte Car...

  15. Molecular metal-Nx centres in porous carbon for electrocatalytic hydrogen evolution

    Science.gov (United States)

    Liang, Hai-Wei; Brüller, Sebastian; Dong, Renhao; Zhang, Jian; Feng, Xinliang; Müllen, Klaus

    2015-08-01

    Replacement of precious platinum with efficient and low-cost catalysts for electrocatalytic hydrogen evolution at low overpotentials holds tremendous promise for clean energy devices. Here we report a novel type of robust cobalt-nitrogen/carbon catalyst for the hydrogen evolution reaction (HER) that is prepared by the pyrolysis of cobalt-N4 macrocycles or cobalt/o-phenylenediamine composites and using silica colloids as a hard template. We identify the well-dispersed molecular CoNx sites on the carbon support as the active sites responsible for the HER. The CoNx/C catalyst exhibits extremely high turnover frequencies per cobalt site in acids, for example, 0.39 and 6.5 s-1 at an overpotential of 100 and 200 mV, respectively, which are higher than those reported for other scalable non-precious metal HER catalysts. Our results suggest the great promise of developing new families of non-precious metal HER catalysts based on the controlled conversion of homogeneous metal complexes into solid-state carbon catalysts via economically scalable protocols.

  16. Characterization of carbon-doped InSb diode grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Carbon-doped p-type InSb layers grown by solid source molecular beam epitaxy are characterized using a p+-n diode structure. Based on the combination of current-voltage, secondary ion mass spectroscopy and x-ray diffraction measurements, carbon is proven to be an effective p-type dopant for InSb with hole concentration reaching the range of 1019 cm-3. It is also proven that the use of the Hall effect to determine the hole concentration in the p-type InSb layer may be unreliable in cases where the leakage current in the p+-n junction is high. A thermal trap-assisted tunnelling model with two trap levels successfully explains the origin of leakage current mechanisms in the carbon-doped InSb samples. Good agreement between measured and calculated dc characteristics of the diodes at reverse bias up to -3 V from 30 to 120 K supports the validity of the current transport model

  17. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    CERN Document Server

    Verkhovtsev, Alexey V; Solov'yov, Andrey V

    2014-01-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order t...

  18. Molecular dynamics simulation of the deposition process of hydrogenated diamond-like carbon (DLC) films

    Institute of Scientific and Technical Information of China (English)

    ZHANG YuJun; DONG GuangNeng; MAO JunHong; XIE YouBai

    2008-01-01

    The deposition process of hydrogenated diamond-like carbon (DLC) film greatly affects its frictional properties. In this study, CH3 radicals are selected as source species to deposit hydrogenated DLC films for molecular dynamics simulation. The growth and structural properties of hydrogenated DLC films are investigated and elucidated in detail. By comparison and statistical analysis, the authors find that the ratio of carbon to hydrogen in the films generally shows a monotonously increasing trend with the increase of impact energy. Carbon atoms are more reactive during deposition and more liable to bond with substrate atoms than hydrogen atoms. In addition, there exists a peak value of the number of hydrogen atoms deposited in hydrogenated DLC films. The trends of the variation are opposite on the two sides of this peak point, and itbecomes stable when impact energy is greater than 80 eV. The average relative density also indicates a rising trend along with the increment of impact energy, while it does not reach the saturation value until impact energy comes to 50 eV. The hydrogen content in source species is a key factor to determine the hydrogen content in hydrogenated DLC films. When the hydrogen content in source species is high, the hydrogen content in hydrogenated DLC films is accordingly high.

  19. Thermal conductivity of multi-walled carbon nanotubes: Molecular dynamics simulations

    International Nuclear Information System (INIS)

    Heat conduction in single-walled carbon nanotubes (SWCNTs) has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes (MWCNTs). The thermal conductivities of the double-walled carbon nanotubes (DWCNTs) with two different temperature control methods are studied by using molecular dynamics (MD) simulations. One case is that the heat baths (HBs) are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter-wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs. (condensed matter: structural, mechanical, and thermal properties)

  20. Non-Fourier heat conduction in a single-walled carbon nanotube: Classical molecular dynamics simulations

    International Nuclear Information System (INIS)

    Nonstationary heat conduction in a single-walled carbon nanotube was investigated by applying a local heat pulse with duration of subpicoseconds. The investigation was based on classical molecular dynamics simulations, where the heat pulse was generated as coherent fluctuations by connecting a thermostat to the local cell for a short duration. The heat conduction through the nanotube was observed in terms of spatiotemporal temperature profiles. Results of the simulations exhibit non-Fourier heat conduction where a distinct amount of heat is transported in a wavelike form. The geometry of carbon nanotubes allows us to observe such a phenomenon in the actual scale of the material. The resulting spatiotemporal profile was compared with the available macroscopic equations, the so-called non-Fourier heat conduction equations, in order to investigate the applicability of the phenomenological models to a quasi-one-dimensional system. The conventional hyperbolic diffusion equation fails to predict the heat conduction due to the lack of local diffusion. It is shown that this can be remedied by adopting a model with dual relaxation time. Further modal analyses using wavelet transformations reveal a significant contribution of the optical phonon modes to the observed wavelike heat conduction. The result suggests that, in carbon nanotubes with finite length where the long-wavelength acoustic phonons behave ballistically, even optical phonons can play a major role in the non-Fourier heat conduction

  1. Predicting Adsorption Affinities of Small Molecules on Carbon Nanotubes Using Molecular Dynamics Simulation.

    Science.gov (United States)

    Comer, Jeffrey; Chen, Ran; Poblete, Horacio; Vergara-Jaque, Ariela; Riviere, Jim E

    2015-12-22

    Computational techniques have the potential to accelerate the design and optimization of nanomaterials for applications such as drug delivery and contaminant removal; however, the success of such techniques requires reliable models of nanomaterial surfaces as well as accurate descriptions of their interactions with relevant solutes. In the present work, we evaluate the ability of selected models of naked and hydroxylated carbon nanotubes to predict adsorption equilibrium constants for about 30 small aromatic compounds with a variety of functional groups. The equilibrium constants determined using molecular dynamics coupled with free-energy calculation techniques are directly compared to those derived from experimental measurements. The calculations are highly predictive of the relative adsorption affinities of the compounds, with excellent correlation (r ≥ 0.9) between calculated and measured values of the logarithm of the adsorption equilibrium constant. Moreover, the agreement in absolute terms is also reasonable, with average errors of less than one decade. We also explore possible effects of surface loading, although we demonstrate that they are negligible for the experimental conditions considered. Given the degree of reliability demonstrated, we move on to employing the in silico techniques in the design of nanomaterials, using the optimization of adsorption affinity for the herbacide atrazine as an example. Our simulations suggest that, compared to other modifications of graphenic carbon, polyvinylpyrrolidone conjugation gives the highest affinity for atrazine-substantially greater than that of graphenic carbon alone-and may be useful as a nanomaterial for delivery or sequestration of atrazine. PMID:26506132

  2. Purification, molecular cloning, and expression of 2-hydroxyphytanoyl- CoA lyase, a peroxisomal thiamine pyrophosphate-dependent enzyme that catalyzes the carbon-carbon bond cleavage during à-oxidation of 3- methyl-branched fatty acids

    CERN Document Server

    Foulon, V; Croes, K; Waelkens, E

    1999-01-01

    Purification, molecular cloning, and expression of 2-hydroxyphytanoyl- CoA lyase, a peroxisomal thiamine pyrophosphate-dependent enzyme that catalyzes the carbon-carbon bond cleavage during à-oxidation of 3- methyl-branched fatty acids

  3. A Molecular Surface Functionalization Approach to Tuning Nanoparticle Electrocatalysts for Carbon Dioxide Reduction.

    Science.gov (United States)

    Cao, Zhi; Kim, Dohyung; Hong, Dachao; Yu, Yi; Xu, Jun; Lin, Song; Wen, Xiaodong; Nichols, Eva M; Jeong, Keunhong; Reimer, Jeffrey A; Yang, Peidong; Chang, Christopher J

    2016-07-01

    Conversion of the greenhouse gas carbon dioxide (CO2) to value-added products is an important challenge for sustainable energy research, and nanomaterials offer a broad class of heterogeneous catalysts for such transformations. Here we report a molecular surface functionalization approach to tuning gold nanoparticle (Au NP) electrocatalysts for reduction of CO2 to CO. The N-heterocyclic (NHC) carbene-functionalized Au NP catalyst exhibits improved faradaic efficiency (FE = 83%) for reduction of CO2 to CO in water at neutral pH at an overpotential of 0.46 V with a 7.6-fold increase in current density compared to that of the parent Au NP (FE = 53%). Tafel plots of the NHC carbene-functionalized Au NP (72 mV/decade) vs parent Au NP (138 mV/decade) systems further show that the molecular ligand influences mechanistic pathways for CO2 reduction. The results establish molecular surface functionalization as a complementary approach to size, shape, composition, and defect control for nanoparticle catalyst design. PMID:27322487

  4. Atomic carbon as a tracer of molecular gas in high-redshift galaxies: perspectives for ALMA

    CERN Document Server

    Tomassetti, Matteo; Romano-Diaz, Emilio; Ludlow, Aaron D; Papadopoulos, Padelis P

    2014-01-01

    We use a high-resolution simulation that tracks the non-equilibrium abundance of molecular hydrogen, H2, within a massive high-redshift galaxy to produce mock ALMA maps of the fine-structure lines of atomic carbon CI 1-0 and CI 2-1. Inspired by recent observational and theoretical work, we assume that CI is thoroughly mixed in giant molecular clouds and demonstrate that its emission is an excellent proxy for H2. The entire H2 mass of a galaxy at redshift z<4 can be detected using a compact interferometric configuration with a large synthesized beam (that does not resolve the target galaxy) in less than 1 hour of integration time. Low-resolution imaging of the CI lines (in which the target galaxy is resolved into 3-4 beams) will detect nearly 50-60 per cent of the molecular hydrogen in less than 12 hours. In this case, the data cube also provides valuable information regarding the dynamical state of the galaxy. We conclude that ALMA observations of the CI 1-0 and 2-1 emission will widely extend the interval...

  5. Biofuel Manufacturing from Woody Biomass: Effects of Sieve Size Used in Biomass Size Reduction

    OpenAIRE

    Meng Zhang; Xiaoxu Song; Deines, T. W.; Pei, Z. J.; Donghai Wang

    2012-01-01

    Size reduction is the first step for manufacturing biofuels from woody biomass. It is usually performed using milling machines and the particle size is controlled by the size of the sieve installed on a milling machine. There are reported studies about the effects of sieve size on energy consumption in milling of woody biomass. These studies show that energy consumption increased dramatically as sieve size became smaller. However, in these studies, the sugar yield (proportional to biofuel yie...

  6. Factorization of RSA-140 using the number field sieve

    OpenAIRE

    Cavallar, S.H.; Dodson, B.; Lenstra, A.K.; Leyland, P. C.; Lioen, W.M.; Montgomery, P. L.; Murphy, B.; Riele, te, H.; Zimmermann, P

    1999-01-01

    On February 2, 1999, we completed the factorization of the 140--digit number RSA--140 with the help of the Number Field Sieve factoring method (NFS). This is a new general factoring record. The previous record was established on April 10, 1996 by the factorization of the 130--digit number RSA--130, also with the help of NFS. The amount of computing time spent on RSA--140 was roughly twice that needed for RSA--130, about half of what could be expected from a straightforward extrapolation of th...

  7. A differential delay equation arising from the sieve of Eratosthenes

    Science.gov (United States)

    Cheer, A. Y.; Goldston, D. A.

    1990-07-01

    The differential delay equation defined by ω (u) = 1/u for 1 ≤ u ≤ 2 and (uω (u))' = ω (u - 1) for u ≥ 2 was introduced by Buchstab in connection with an asymptotic formula for the number of uncanceled terms in the sieve of Eratosthenes. Maier has recently used this result to show there is unexpected irregularity in the distribution of primes in short intervals. The function ω (u) is studied in this paper using numerical and analytical techniques. The results are applied to give some numerical constants in Maier's theorem.

  8. Molecular and radiocarbon constraints on sources and degradation of terrestrial organic carbon along the Kolyma paleoriver transect, East Siberian Sea

    OpenAIRE

    Vonk, J. E.; L. Sánchez-García; Semiletov, I. P.; O. V. Dudarev; T. I. Eglinton; Andersson, A; Ö. Gustafsson

    2010-01-01

    Climate warming in Northeastern Siberia may induce thaw-remobilization of the organic carbon (OC) now held in permafrost. This study investigated the composition of terrestrial OC exported to Arctic coastal waters to both obtain a natural integration of terrestrial permafrost OC release and to further understand the fate of remobilized carbon in the extensive Siberian Shelf Seas. Application of a variety of elemental, molecular and isotopic (δ13C and &Delt...

  9. Effects of electronic coupling and electrostatic potential on charge transport in carbon-based molecular electronic junctions

    Science.gov (United States)

    2016-01-01

    Summary Molecular junctions consisting of 2–20 nm thick layers of organic oligomers oriented between a conducting carbon substrate and a carbon/gold top contact have proven to be reproducible and reliable, and will soon enter commercial production in audio processing circuits. The covalent, conjugated bond between one or both sp2-hybridized carbon contacts and an aromatic molecular layer is distinct from the more common metal/molecule or silicon/molecule structures in many reported molecular junctions. Theoretical observations based on density functional theory are presented here, which model carbon-based molecular junctions as single molecules and oligomers between fragments of graphene. Electronic coupling between the molecules and the contacts is demonstrated by the formation of hybrid orbitals in the model structure, which have significant electron density on both the graphene and the molecule. The energies of such hybrid orbitals correlate with tunneling barriers determined experimentally, and electronic coupling between the two graphene fragments in the model correlates with experimentally observed attenuation of transport with molecular layer thickness. Electronic coupling is affected significantly by the dihedral angle between the planes of the graphene and the molecular π-systems, but is absent only when the two planes are orthogonal. Coupling also results in partial charge transfer between the graphene contacts and the molecular layer, which results in a shift in electrostatic potential which affects the observed tunneling barrier. Although the degree of partial charge transfer is difficult to calculate accurately, it does provide a basis for the “vacuum level shift” observed in many experiments, including transport and ultraviolet photoelectron spectroscopy of molecular layers on conductors. PMID:26925350

  10. Effects of electronic coupling and electrostatic potential on charge transport in carbon-based molecular electronic junctions

    Directory of Open Access Journals (Sweden)

    Richard L. McCreery

    2016-01-01

    Full Text Available Molecular junctions consisting of 2–20 nm thick layers of organic oligomers oriented between a conducting carbon substrate and a carbon/gold top contact have proven to be reproducible and reliable, and will soon enter commercial production in audio processing circuits. The covalent, conjugated bond between one or both sp2-hybridized carbon contacts and an aromatic molecular layer is distinct from the more common metal/molecule or silicon/molecule structures in many reported molecular junctions. Theoretical observations based on density functional theory are presented here, which model carbon-based molecular junctions as single molecules and oligomers between fragments of graphene. Electronic coupling between the molecules and the contacts is demonstrated by the formation of hybrid orbitals in the model structure, which have significant electron density on both the graphene and the molecule. The energies of such hybrid orbitals correlate with tunneling barriers determined experimentally, and electronic coupling between the two graphene fragments in the model correlates with experimentally observed attenuation of transport with molecular layer thickness. Electronic coupling is affected significantly by the dihedral angle between the planes of the graphene and the molecular π-systems, but is absent only when the two planes are orthogonal. Coupling also results in partial charge transfer between the graphene contacts and the molecular layer, which results in a shift in electrostatic potential which affects the observed tunneling barrier. Although the degree of partial charge transfer is difficult to calculate accurately, it does provide a basis for the “vacuum level shift” observed in many experiments, including transport and ultraviolet photoelectron spectroscopy of molecular layers on conductors.

  11. Molecular dynamics simulation of the test of single-walled carbon nanotubes under tensile loading

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s de-formation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure be-havior.

  12. Predicting the elastic properties of double-walled carbon nanotubes by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Molecular dynamics simulation is performed on a double-walled carbon nanotube (DWCNT) to predict its elastic properties based on a double-walled shear deformable shell model. By direct buckling measurement, we present here a method for uniquely determining the effective wall thickness for the shell model. Accounting for two different kinds of DWCNTs by adding an inner or outer tube to a fiducial tube, the mechanical properties of DWCNTs are carefully investigated as compared with those of the fiducial tube. It is found that the predicted values of Young's and shear moduli depend strongly on the construction and helicity of DWCNTs, while the dependence on nanotube length is relatively small. The results also confirm that the temperature variation has a significant effect on the elastic properties of DWCNTs

  13. Torsional responses of double-walled carbon nanotubes via molecular dynamics simulations

    International Nuclear Information System (INIS)

    The buckling behaviors of double-walled carbon nanotubes (DWCNTs) under torsion are investigated by using molecular dynamics (MD) simulations. The effect of length on the torsional buckling behaviors of DWCNTs is examined for the first time. The simulation results show that the DWCNTs experience gradual or simultaneous buckling deformations depending on their lengths. In addition, the effect of the inner tube in a DWCNT on its torsional buckling behavior is also examined. The presence of the inner tube triggers van der Waals (vdW) interactions between it and the outer tube and thus leads to a stiffening effect of the DWCNT against torsional deformation. Whether the ends of the inner tube are free or fixed and whether it is subject to a torque or not, the critical torque and the critical torsional angle of the outer tube are only marginally affected.

  14. Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations

    International Nuclear Information System (INIS)

    The minimum energy structures of Ti covered (8,0) single-wall carbon nanotube (SWNT) have been investigated theoretically. Using available experimental data and the results of density functional theory calculations, we first parametrized a reliable empirical many-body potential energy function (PEF) for the CTi binary system. The PEF used in the calculations includes two- and three-body atomic interactions. Then performing molecular dynamics simulations at 1 and 300 K, we obtained the minimum-energy configurations for Ti covered (8,0)-SWNT. The configurations reported here include low and high coverage of Ti on nanotubes. We have found that one layer of Ti did not distort the nanotube significantly, whereas two-layer coverage showed an interesting feature: the second layer of Ti pushed the first layer inside the wall of nanotube, but the general shape of the nanotube was not affected so much

  15. Vibrational characteristics of diethyltoluenediamines (DETDA) functionalized carbon nanotubes using molecular dynamics simulations

    International Nuclear Information System (INIS)

    Functionalization of carbon nanotubes (CNTs) can be viewed as an important process by which the dispersion and solubility of CNTs in the matrices of nanocomposites are improved. Covalent functionalization can affect the mechanical behavior of CNTs. In this paper, the vibrational behavior of diethyltoluenediamines (DETDA) functionalized CNTs is investigated utilizing molecular dynamics simulations in canonical ensemble at room temperature. The models of simulations are divided into two categories of functionalized CNTs with regular and random distributions of DETDA polymers. The results demonstrate that natural frequency of functionalized CNTs is lower than that of pristine ones. Also, it is observed that buckling phenomenon occurs during vibration for functionalized CNTs with regular distribution of polymers. It is further observed that polymer mass and van der Waals (vdW) forces are responsible for frequency changes in functionalized CNTs with random and regular distribution patterns of CNTs, respectively

  16. Molecular dynamics simulation of the test of single-walled carbon nanotubes under tensile loading

    Institute of Scientific and Technical Information of China (English)

    FU ChenXin; CHEN YunFei; JIAO JiWei

    2007-01-01

    Molecular dynamics (MD) simulations were performed to do the test of single-walled carbon nanotubes (SWCNT) under tensile loading with the use of Brenner potential to describe the interactions of atoms in SWCNTs. The Young's modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT's deformation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure behavior.

  17. Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Guang [Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering; Li, Song [Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering; Atchison, Jennifer S. [Leibniz Inst. for New Materials (INM), Saarbrücken (Germany); Presser, Volker [Leibniz Inst. for New Materials (INM), Saarbrücken (Germany); Cummings, Peter T. [Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science

    2013-04-12

    Molecular dynamics (MD) simulations of supercapacitors with single-walled carbon nanotube (SWCNT) electrodes in room-temperature ionic liquids were performed to investigate the influences of the applied electrical potential, the radius/curvature of SWCNTs, and temperature on their capacitive behavior. It is found that (1) SWCNTs-based supercapacitors exhibit a near-flat capacitance–potential curve, (2) the capacitance increases as the tube radius decreases, and (3) the capacitance depends little on the temperature. We report the first MD study showing the influence of the electrode curvature on the capacitance–potential curve and negligible dependence of temperature on capacitance of tubular electrode. The latter is in good agreement with recent experimental findings and is attributed to the similarity of the electrical double layer (EDL) microstructure with temperature varying from 260 to 400 K. The electrode curvature effect is explained by the dominance of charge overscreening and increased ion density per unit area of electrode surface.

  18. Carbon nanotube self-assembly with lipids and detergent: a molecular dynamics study

    International Nuclear Information System (INIS)

    The dispersion of carbon nanotubes (CNTs) in aqueous media is of potential importance in a number of biomedical applications. CNT solubilization has been achieved via the non-covalent adsorption of lipids and detergent onto the tube surface. We use coarse-grained molecular dynamics to study the self-assembly of CNTs with various amphiphiles, namely a bilayer-forming lipid, dipalmitoylphosphatidylcholine (DPPC), and two species of detergent, dihexanoylphosphatidylcholine (DHPC) and lysophosphatidylcholine (LPC). We find that for a low amphiphile/CNT ratio, DPPC, DHPC and LPC all wrap around the CNT. Upon increasing the number of amphiphiles, a transition in adsorption is observed: DPPC encapsulates the CNT within a cylindrical micelle, whilst both DHPC and LPC adsorb onto CNTs in hemimicelles. This study highlights differences in adsorption mechanism of bilayer-forming lipids and detergents on CNTs which may in the future be exploitable to enable enhancement of CNT solubilization whilst minimizing perturbation of cell membrane integrity.

  19. Vibrational characteristics of diethyltoluenediamines (DETDA) functionalized carbon nanotubes using molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Ajori, S., E-mail: Shahram_ajori1366@yahoo.com; Ansari, R., E-mail: r_ansari@guilan.ac.ir

    2015-02-15

    Functionalization of carbon nanotubes (CNTs) can be viewed as an important process by which the dispersion and solubility of CNTs in the matrices of nanocomposites are improved. Covalent functionalization can affect the mechanical behavior of CNTs. In this paper, the vibrational behavior of diethyltoluenediamines (DETDA) functionalized CNTs is investigated utilizing molecular dynamics simulations in canonical ensemble at room temperature. The models of simulations are divided into two categories of functionalized CNTs with regular and random distributions of DETDA polymers. The results demonstrate that natural frequency of functionalized CNTs is lower than that of pristine ones. Also, it is observed that buckling phenomenon occurs during vibration for functionalized CNTs with regular distribution of polymers. It is further observed that polymer mass and van der Waals (vdW) forces are responsible for frequency changes in functionalized CNTs with random and regular distribution patterns of CNTs, respectively.

  20. Synthesis and analytical applications of molecularly imprinted polymers on the surface of carbon nanotubes: a review

    International Nuclear Information System (INIS)

    This review (with 142 references) summarize the state of the art in molecularly imprinting technology as applied to the surface of carbon nanotubes (CNTs) which result in so-called CNTs-MIPs. These nanomaterials offer a remedy to the flaws of traditional MIPs, such as poor site accessibility for templates, slow mass transfer and template leakage. They also are flexible in that different materials can be integrated with CNTs. Given the advantages of using CNT-MIPs, this technology has experienced rapid expansion, not the least because CNT-MIPs can be produced at low cost and by a variety of synthetic approaches. We summarize methods of, and recent advances in the synthesis of CNT-MIPs, and then highlight some representative applications. We also comment on their potential future developments and research directions. (author)