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Titrating polyelect...
Titrating polyelectrolytes - Variational calculations and Monte Carlo simulations
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- Jönsson, Bo (author)
- Lund University,Lunds universitet,Biofysikalisk kemi,Centrum för Molekylär Proteinvetenskap,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Biophysical Chemistry,Center for Molecular Protein Science,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Ullner, Magnus (author)
- Lund University,Lunds universitet,Biofysikalisk kemi,Centrum för Molekylär Proteinvetenskap,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Biophysical Chemistry,Center for Molecular Protein Science,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Peterson, Carsten (author)
- Lund University,Lunds universitet,Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation,Naturvetenskapliga fakulteten,Department of Astronomy and Theoretical Physics - Undergoing reorganization,Faculty of Science
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- Sommelius, Ola (author)
- Lund University,Lunds universitet,Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation,Naturvetenskapliga fakulteten,Department of Astronomy and Theoretical Physics - Undergoing reorganization,Faculty of Science
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- Söderberg, Bo (author)
- Lund University,Lunds universitet,Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation,Naturvetenskapliga fakulteten,Department of Astronomy and Theoretical Physics - Undergoing reorganization,Faculty of Science
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(creator_code:org_t)
- 1996-01-04
- 1996
- English 9 s.
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In: Journal of Physical Chemistry. - : American Chemical Society (ACS). - 0022-3654 .- 1541-5740. ; 100:1, s. 409-417
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http://dx.doi.org/10...
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Abstract
Subject headings
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- Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. In the variational treatment, the Coulomb potentials are emulated by harmonic repulsive forces between all monomers; the force constants are used as variational parameters. The accuracy of the variational approach is tested against Monte Carlo data. Excellent agreement is obtained for the end-to-end separation and the apparent dissociation constant for the unscreened Coulomb chain. The short-range screened Coulomb potential is more difficult to handle variationally, and its structural features are less well described, although the thermodynamic properties are predicted with the same accuracy as for the unscreened chain. The number of variational parameters is on the order of N2, where N is the number of monomers, and the computational effort scales like N3. In addition, a simplified variational procedure with only two parameters is pursued, based on a rigid-rod approximation of the polymer. It gives surprisingly good accuracy for certain physical properties.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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