Molecular Dynamics Simulation Studies of the Transport and Adsorption of a Charged Macromolecule Onto a Charged Adsorbent Solid Surface Immersed in an Electrolytic Solution
Abstract
Molecular dynamics simulations were performed in order to study the transport and adsorption of a charged macromolecule (desmopressin) onto a charged solid surface in an electrolytic solution. The strong Coulombic interaction from the charged solid surface represents the major force for accelerating, orienting, entrapping in the electrical double layer, and adsorbing the macromolecule onto the charged solid surface. The macromolecule is flattened as it approaches the charged surface, giving rise to a stronger surface exclusion effect that shields surface sites. when adsorbed, the macromolecule is restrained by a surface interaction more than one hundred times stronger than the thermal energy, of which 99.8% results from the strong dominant Coulombic interaction, and trapped by a hydration layer adjacent to the surface. This leads to zero lateral displacement of the adsorbed macromolecule and indicates that surface diffusion is a physically implausible mechanism in similar systems. Explicit solvent is required for realistic representation of the macromolecular structure and the surface interaction energy. The adsorbed macromolecule also decreased the electrostatic potential gradient perpendicular to the charged solid surface and introduced additional electrostatic potential gradients laterally. The results obtained from the molecular dynamics simulations confirm the importance of electrophoretic migration and support the physical mechanisms used in a macroscopic continuum model that predicts an overshoot in the concentration of a charged macromolecule in the adsorbed phase under certain conditions of pH and ionic strength.
Recommended Citation
X. Zhang et al., "Molecular Dynamics Simulation Studies of the Transport and Adsorption of a Charged Macromolecule Onto a Charged Adsorbent Solid Surface Immersed in an Electrolytic Solution," Journal of Colloid and Interface Science, Elsevier, Sep 2004.
The definitive version is available at https://doi.org/10.1016/j.jcis.2004.04.048
Department(s)
Chemical and Biochemical Engineering
Keywords and Phrases
Coulombic Interaction; Molecular Dynamics Simulations; Desmopressin; Electrolytic Solution; Macromolecule
International Standard Serial Number (ISSN)
0021-9797
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2004 Elsevier, All rights reserved.
Publication Date
15 Sep 2004
