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  • Chemistry  (2)
  • solute-induced effects  (2)
  • Ornstein-Zernike equation in random walks theory  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena (2000)
    Springer
    Journal of statistical physics 100 (2000), S. 167-199 
    Details
    ISSN: 1572-9613
    Keywords: high-temperature solvation thermodynamic ; molecular asymmetry ; supercritical fluids ; solvation formalism ; aqueous electrolyte solutions ; solvation effects on kinetic rate constants ; solute-induced effects ; compressibility-driven phenomena
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The solvation of infinitely dilute solutes in supercritical solvents is illustrated by integral equation calculations, according to a recently proposed molecular-based formalism that characterizes the solvent environment around individual species and connects it to the resulting macroscopic solvation behavior. The formalism is applied to the analysis of the solubility enhancement of nonelectrolyte species, the solvent effect in kinetic rate constants, and the solvation of ionic species. Finally, some relevant theoretical implications are discussed regarding the modeling of high-temperature solutions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1018639728431
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Random flights in Euclidean space. I. General analysis and results for flights with prescribed hit expectance density about the origin (1983)
    Springer
    Journal of statistical physics 33 (1983), S. 709-751 
    Details
    ISSN: 1572-9613
    Keywords: Random walks ; prescribed return expectance ; Ornstein-Zernike equation in random walks theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We consider the problem of random flights in Euclidean space defined by a series of displacements, ri, the magnitude and direction of each being independent of all the preceding ones. The displacements are not restricted to prescribed lattice sites. We begin with some new results generalizing a well-known latticewalk relation between the probability of return to the origin and the expected number of times the origin is visited in the course of a random walk. We go on to consider flights for which the hit expectancy is prescribed within a hypersphere of radiusR centered at the flight origin. For uniform hit expectance density (i.e., hit expectancy proportional to volume size) within the sphere, we solve the problem in three and five dimensions for a certain class of displacement probability densities that are prescribed only for displacement distancesr greater thanR. For each such displacement probability τ(r), we find both the value of the hit expectance density and the form of the displacement probability density forr〈R that are dictated by the constraint of uniform hit expectance density within the sphere of radiusR. In an appendix, we show the way the common appearance of integral equations of Ornstein-Zernike type in problems of random flight, liquid and lattice-gas structure, and percolation theory yield certain corresponding results in all three areas.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01018840
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Solvation structure, hydrogen bonding, and ion pairing in dilute supercritical aqueous NaCl mixtures (1996)
    Springer
    International journal of thermophysics 17 (1996), S. 147-156 
    Details
    ISSN: 1572-9567
    Keywords: aqueous solutions ; hydrogen bonding ; ion pairing ; molecular simulation ; solute-induced effects ; solvation ; supercritical water
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We review molecular dynamics simulations of infinitely dilute supercritical aqueous NaCl solutions to determine the solvation structure and the soluteinduced effect on water water hydrogen bonding and report new simulation results On the extent of the ion pairing. Our simulation studies indicate that Na+ and Cl ions as a pair or its isolated infinitely dilute ions form strong solvation structures in SCW. even though the water eater hydrogen bonding is not affected Within the context of the models we are using. there is strong indication of a high degree of Na+ CI ion pairing.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01448217
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  • 4
    Electronic Resource
    Electronic Resource
    Lubricant characterization by molecular simulation (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3260-3263 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431215
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  • 5
    Electronic Resource
    Electronic Resource
    Process optimization via simulated annealing: Application to network design (1989)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 35 (1989), S. 725-736 
    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: Simulated annealing is a multivariable optimization technique based on the Monte Carlo method used in statistical mechanical studies of condensed systems and follows by drawing an analogy between energy minimization in physical systems and costs minimization in design applications. In this paper, simulated annealing is introduced and reviewed. The utility of the method for optimization of chemical processes is illustrated by applying it to the design of pressure relief header networks and heat exchanger networks.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690350504
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    Paper (German National Licenses)
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