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  • Chemistry  (5)
  • reference interaction site model (RISM) theory  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 2187-2193 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: After an aqueous solution containing Sr2+ was flowed through a bed packed with particles of activated charcoal for a very long time, the flow was abruptly switched to deionized water. The variation in ionic concentration at the outlet with time was characterized by the power law, Cout ∼ t-α, for sufficiently large t. This fractal-like behavior we reported previously has further been studied theoretically and experimentally. A major concern is to examine dependency of α on experimental conditions. Adsorption sites predominate over dead-end pores or spaces as “trappers” in our case where Sr2+ or Ba2+ is adsorbed on activated charcoal. The experimental results can well be explained by our theoretical model. It has been found, however, that the response curve for Sr2+ deviates from the power law after a very long time. This deviation can be explained by introducing the assumption that there exists a maximum value of the activation energy for the desorption process. The curve for Ba2+, on the other hand, exhibits no such deviation until Cout decreases to the detection limit of the analytical device used.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 38 (1992), S. 1667-1670 
    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
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  • 3
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 872-874 
    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
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1320-1326 
    ISSN: 0192-8651
    Keywords: algorithm ; RISM theory ; Jacobian matrix ; hydration free energy ; peptide ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We have developed an algorithm for solving the reference interaction site model (RISM) equations for water near a solute molecule with many atomic sites (interaction sites). It is a hybrid of the Newton-Raphson and Picard methods and is judiciously constructed. Various considerations are given so that the computer time can be saved as much as possible. The robustness and high efficiency of the algorithm has been demonstrated for calculating hydration free energies of Met-enkephalin (a peptide with 75 sites) with different conformations. The Jacobian matrix is treated as part of the input data, and it has been found that the same matrix can be used for a considerably large set of different conformations of the solute molecule. © 1997 John Wiley & Sons, Inc.   J Comput Chem 18: 1320-1326, 1997
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1724-1735 
    ISSN: 0192-8651
    Keywords: reference interaction site model (RISM) theory ; salt solution ; peptide ; protein ; solvation free energy ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We developed a robust, highly efficient algorithm for solving the full reference interaction site model (RISM) equations for salt solutions near a solute molecule with many atomic sites. It was obtained as an extension of our previously reported algorithm for pure water near the solute molecule. The algorithm is a judicious hybrid of the Newton-Raphson and Picard methods. The most striking advantage is that the Jacobian matrix is just part of the input data and need not be recalculated at all. To illustrate the algorithm, we solved the full RISM equations for a dipeptide (NH2(SINGLE BOND)CHCH3(SINGLE BOND)CONH(SINGLE BOND)CHCH3(SINGLE BOND)COOH) in a 1 M NaCl solution. The extended simple point charge (SPC/E) model was employed for water molecules. Two different conformations of the dipeptide were considered. It was assumed for each conformation that the dipeptide was present either as an un-ionized form or as a zwitterion. The structure of the salt solution near the dipeptide and salt effects on the solvation free energy were also discussed.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1724-1735, 1998
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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