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  • 1
    Electronic Resource
    Electronic Resource
    Molecular simulation study of nanoscale friction for alkyl monolayers on Si(111) (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1804-1811 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics (MD) simulations were performed to study nanoscale friction for alkyl monolayers terminated with -CH3 (hydrophobic) and -OH (hydrophilic) on Si(111) in the presence of water molecules. Variation of the -OH/-CH3) ratio results in different surface hydrophobicities. To calculate friction in MD simulations, two Si(111) surfaces coated with the alkyl monolayers were slid against each other. It was shown that the friction coefficient decreased quickly for hydrophilic monolayers, whereas it remained almost the same for hydrophobic monolayers, as the number of water molecules (relative humidity) increased. Simulation results are in good agreement with those from scanning force microscopy measurements for both hydrophilic and hydrophobic monolayers. The behavior of water molecules confined between hydrophobic or hydrophilic monolayers was also discussed. A fundamental understanding of nanoscale friction is critical to the design of coatings for microelectromechanical systems. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1485961
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  • 2
    Electronic Resource
    Electronic Resource
    Atomic indentation and friction of self-assembled monolayers by hybrid molecular simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 8800-8806 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper focuses on the atomic indentation and friction properties of self-assembled monolayers (SAMs) by a novel hybrid molecular simulation approach. By introducing a sliding dynamics for the tip-cantilever assembly in atomic force microscopy (AFM) and a fast molecular dynamics relaxation algorithm for SAMs, we simulate the scanning process of the assembly over SAMs in the time scale of AFM experiments. For the atomic indentation of SAM surfaces, we find that elastic modulus is chain-length independent, and has a value of 20±10 GPa. However, under shear, effective shear modulus is found to be chain-length dependent, which explains the SAM chain-length dependence of friction observed in AFM experiments. The calculated surface energy of methyl terminated SAMs is consistent with many experimental results. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1318223
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  • 3
    Electronic Resource
    Electronic Resource
    Thermodynamic properties of mixtures of dipolar and quadrupolar hard spheres: Theory and simulation (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 7632-7640 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a comprehensive study of the thermodynamic properties (the Helmholtz energy, configurational energy, compressibility factor, and chemical potentials) for mixtures of dipolar hard spheres and quadrupolar hard spheres by computer simulation and from perturbation theory based on the Padé approximation. The dipole moment of dipolar component is fixed at μA*2=3.0 and the quadrupole moment of quadrupolar component is varied up to QB*2=3.0. The results show that the Padé approximation gives a good description of the Helmholtz energy and configuration energy of the mixtures, but some discrepancies are found for their derivatives, especially for compressibility factor. In view of very large deviations for the system from simple mixtures, the Padé approximation is rather successful for the system. These results are being used as a reference system in our effort to develop an equation of state for the CaCl2–H2O system. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469014
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  • 4
    Electronic Resource
    Electronic Resource
    Theory of Adsorption of Trace Components (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 2403-2411 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100060a030
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  • 5
    Electronic Resource
    Electronic Resource
    High-Pressure Adsorption of Methane and Ethane in Activated Carbon and Carbon Fibers (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 5709-5713 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100073a023
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  • 6
    Electronic Resource
    Electronic Resource
    Phase equilibria and volumetric properties of aqueous CACl2 by an equation of state (1996)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 42 (1996), S. 585-594 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A comprehensive equation of state was developed to represent the phase equilibria and volumetric properties of aqueous calcium chloride solutions at temperatures above 523 K. The equation consists of a reference part and a perturbation contribution. The reference function is developed from the statistical mechanical theory for mixtures of dipolar and quadrupolar hard spheres, which agrees well with the Monte Carlo simulation results. In this treatment, calcium chloride is described by the completely undissociated model. The empirical perturbation function is a truncated series of virial expansion terms. Thus, mixing rules are guided by those of virial coefficients, which are derived rigorously from statistical mechanics. The equation reproduces experimental saturated vapor pressures and volumetric data within experimental uncertainty for temperatures to 623 K. At higher temperatures, few and less accurate experimental data are available, but values of the saturated vapor pressures of the liquid have been reported and are represented satisfactorily.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690420227
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