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  • Analytical Chemistry and Spectroscopy  (2)
  • Chemical Engineering  (2)
  • 1990-1994  (4)
  • 1965-1969
  • 1
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 39 (1993), S. 1985-1994 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Computer simulation results are presented for the residual chemical potential μ1r, local solvent density enhancement Δρloc, and average solute potential energy u1 of a solute molecule immersed in afluid very close to its critical point. The simulation algorithm involves the Monte Carlo method in conjunction with free energy perturbation ideas. A number of ideas related to the feasibility of computer simulations in near-critical solvents are investigated. Due to long-range correlations near the critical point, it is not clear that simulations in this regime can be expected to yield accurate results using ensemble sizes of the magnitude typically used in simulations. Examination of system size and number of sampling steps on the simulations shows that the accuracy of the results depend to a large extent on the nature of the thermodynamic property being investigated. The solute chemical potential is suited particularly to simulation since it depends primarily on short-range structure in the system. A comparison of the simulation results with integral equation theory calculations shows both approaches agree well with each other.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 43-48 
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    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
    Notes: A commercial thermotropic polyesteramide and its blends with polyarylate are the object of a slit die flow rheological study. The measurements are carried out at 280°C, a temperature slightly above the melting temperature of the thermotropic, covering a shear rate range 10-1 s-1 to 102s-1. Except in the case of the thermotropic polymer, the pressure profiles are upward parabolic which is attributed to the dependence of the viscosity on pressure. The most striking result is the observed downward curvature in pressure profiles obtained for the liquid crystalline polyesteramide: no explanation is given for this phenomenon, for the present. The elasticity of the polymer melts is expressed in terms of the exit pressure and the extrudate swell. The thermotropic polyesteramide presents negative values of both parameters (e.g. samples shrink instead of swell). Viscosity and elasticity present negative deviation from linearity when plotted against composition; this reduction in the rheological functions, caused by the addition of liquid crystal, is more pronounced at high shear rates.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 665-667 
    ISSN: 0749-1581
    Keywords: Zearalenone ; Conformation in solution ; Vicinal coupling constants ; Molecular mechanics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Vicinal coupling constants of stereochemical significance were obtained in four solvents for zearalenone and specifically deuteriated zearalenone. Comparison with values calculated for several conformations using molecular mechanics calculations indicates that zearalenone exists in a single conformation in solution. The solvent dependence observed for the H-9′ and H-10′ signals cannot be attributed to a conformational equilibrium.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 31 (1993), S. 552-556 
    ISSN: 0749-1581
    Keywords: 13C NMR ; 15N NMR ; Variable temperature ; Tautomeric equilibria ; 3-Hydroxypyridine ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A marked temperature dependence of the 13C and 15N chemical shifts of 3-hydroxypyridine in D2O (pD = 7.0) was observed. This dependence is explained in terms of thermally induced equilibrium shifts between the neutral form and the zwitterionic form of 3-hydroxypyridine. A method was developed to characterize the thermodynamics of the equilibria that are rapid on the NMR time scale, using the observed average 13C and 15N chemical shifts at different temperatures. This method was applied to the thermodynamics of the tautomerization equilibria of 3-hydroxypyridine. The equilibrium constants and the standard enthalpy change of the tautomerization equilibrium obtained by 13C and 15N methods agree very well with the results obtained by other spectroscopic methods.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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