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  • 550 - Earth sciences  (52)
  • Chemistry  (19)
  • Bombus
  • Life and Medical Sciences
  • Solid-State Physics
  • 2005-2009  (15)
  • 2000-2004  (41)
  • 1970-1974  (18)
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  • 1
    Publication Date: 2004-12-03
    Description: 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.
    Keywords: Solid-State Physics
    Type: Studying Turbulence Using Numerical Simulation Databases, 8. Proceedings of the 2000 Summer Program; 5-20
    Format: text
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  • 2
    Publication Date: 2019-07-18
    Description: We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.
    Keywords: Solid-State Physics
    Type: 9th Conference on Molecular Nanotechnology; Nov 09, 2001 - Nov 11, 2001; Santa Clara, CA; United States
    Format: text
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Journal of insect behavior 13 (2000), S. 239-246 
    ISSN: 1572-8889
    Keywords: Bombus ; foraging behavior ; flight distance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 173 (1973), S. 235-239 
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Materialwissenschaft und Werkstofftechnik 2 (1971), S. 345-355 
    ISSN: 0933-5137
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Description / Table of Contents: Sintering processes in carbide-cobalt-alloys containing 0,2 to 15% Co. The sintering processes in alloys consisting of 0,2, 0,5, 3, 6 and 15% cobalt, the remainder being either WC, TiC, WC/TiC or WC/TiC/TaC, were observed after annealing at 400°C to 1500°C by measuring the bending strength at rupture, the magnetic saturation, the specific electrical resistance and the coercive force at room temperature. As early as the grinding stage the WC-Co-compounds can be clearly distinguished from all other blendings. Thin, not necessarily coherent layers of Co form on the tungsten carbides, a fact which is indicated by the higher coercive force and bending strength at rupture of the WC-Co-green compacts.The actual sintering processes can be divided in to four temperature ranges:(I)T ≤ 400°C(II)400°C 〈 T ≤ 800°C(III)800°C 〈 T 〈 liquid Phase(IV)T ≥ liquid PhaseThe sintering process within these ranges are disscussed in detail and should greatly contribute to an understanding of the structural composition of carbide metals.
    Notes: Die Sintervorgänge in Legierungen mit 0,2, 0,5, 3, 6 und 15% Kobalt, Rest jeweils WC, TiC, WC/TiC oder WC/TiC/TaC wurden nach Glühungen bei 400°C bis 1500°C durch Messung von Biegebruchfestigkeit, Sättigungsmagnetisierung, spezifischem elektrischem Widerstand und Koerzitivkraft verfolgt. Die Ermittlung der Meßwerte erfolgte bei Raumtemperatur. Bereits beim Mahlen unterscheiden sich die WC-Co-Mischungen von allen übrigen Ansätzen. Auf den Wolframkarbiden bilden sich dünne, nicht unbedingt zusammenhängende Co-Schichten aus, worauf die höheren Koerzitivkraft- und Biegebruchfestigkeitswerte der WC-Co-Grünlinge hinweisen.Die Sintervorgänge selbst lassen sich in vier Temperaturbereiche einteilen:(I)T ≤ 400°C(II)400°C 〈 T ≤ 800°C(III)800°C 〈 T 〈 flüssige Phase(IV)T ≥ flüssige PhaseDie in diesen Intervallen ablaufenden Sinterprozesse werden ausführlich besprochen und dürften wesentlich zum Verständnis des Gefügeaufbaues der Hartmetalle beitragen.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1434-1948
    Keywords: Carbon dioxide fixation ; Magnesium ; N ligands ; C-C coupling ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The reaction of oxalic amidines R1-N=C(NHR2)-C(NHR2)=N-R1 with CH3MgX followed by uptake of CO2 results in the formation of the trimeric carbamato complexes [R1-N=C(NR2-COO)-C(NR2COO)=N-R1]3Mg3(THF)6 (2a: R1 = R2 = Ph; 2b: R1 = R2 = p-tolyl) as the thermodynamically stable final products of the reaction. Their X-ray crystal structures show that the three metal centres are in a linear arrangement. The central magnesium ion is octahedrally surrounded by six O-donor atoms of the μ2-carbamato bridges, while both peripheral magnesium ions are facially coordinated by three O-donor atoms of the carbamato groups and three THF molecules. This coordination sphere can be considered as a structural model for the active centre in the ribulose-1,5-bisphosphate carboxylase/oxygenase enzyme. Compound 2a reacts with ZnCl2 or CoBr2, with CO2 elimination, to form dimeric complexes of the type [X2M(oxalamidinato)MX2][Mg(DMF)6] (M = Zn, Co; X = Cl, Br). X-ray crystal structure analyses show that the d-metals are tetrahedrally coordinated. The magnesium-bromide-containing intermediates in the formation of 2a and 2b are able to transfer CO2 to acetophenone, thus simulating the CO2 activation step in enzymatic biotin-dependent carboxylation reactions.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 316 (1974), S. 604-614 
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Die Solvatochromie von 1,2-Diimin-molybdän(0)-carbonylkomplexen wird zur Charakterisierung der Lösungsmittelpolarität von 40 organischen Lösungsmitteln und filmbildenden Polymeren herangezogen. Absorptionsmessungen an der langwelligen Absorptionsbande führen zur Aufstellung einer Polaritätsskala der Lösungsmittel, die erhebliche Unterschiede zu der auf Solvatochromie-messungen an Pyridiniumsalzen beruhenden ET-Skala aufweist. Die Ursachen der Unterschiede werden diskutiert, und es werden Vergleiche zu einigen lösungsmittelabhängigen Eigenschaften anderer Verbindungen gezogen. In organischen filmbildenden Polymeren ist die Solvatochromie der Komplexverbindungen abhängig von der chemischen Natur der solvatisierenden Gruppen und weniger von den sterischen Verhältnissen im Polymeren. Es wird gezeigt, daß sich in gemischten Lösungsmitteln die Natur der Solvathülle um den Chelatkomplex von der makroskopischen Zusammensetzung des Lösungsmittelgemischs beträchtlich unterscheidet.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 83 (1971), S. 435-437 
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 84 (1972), S. 69-69 
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 15 (1971), S. 2059-2061 
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Type of Medium: Electronic Resource
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