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Updated: Jul 6, 2026

An Experimental and Finite Element Protocol to Investigate the Transport of Neutral and Charged Solutes across Articular Cartilage
Published on: April 23, 2017
Treatment of charged solutes in three-dimensional integral equation theory
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrabe 20, 64287 Darmstadt, Germany.
Abstract:
Periodicity artifacts, which occur within three-dimensional reference interaction site model integral equation theory for net-charged solute systems, are analyzed and corrected by means of a renormalization procedure for long range interactions. The method is formulated for solute-solvent and solute-solute variants of the theory. Both dielectric and electrolyte solvents are considered. Comparison of the results for atomic ions with one-dimensional reference computations shows that structural and thermodynamic artifacts are efficiently removed.
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