Physicochemical characteristics of chitosan molecules: Modeling and experiments

Area of Science:

• Polymer Science
• Biochemistry
• Materials Science

Background:

• Chitosan is a versatile biopolymer with applications in medicine, food, and cosmetics.
• Previous reviews have not sufficiently emphasized the physicochemical properties of chitosan solutions.
• Understanding these properties is crucial for optimizing chitosan-based technologies.

Purpose of the Study:

• To provide a comprehensive review of chitosan's physicochemical properties.
• To integrate theoretical modeling (molecular dynamics) with experimental findings.
• To highlight aspects of chitosan behavior in aqueous solutions.

Main Methods:

• Explicit solvent molecular dynamics (MD) simulations to characterize chitosan conformations, contour length, chain diameter, and density.
• Hybrid approach using continuous hydrodynamics to calculate parameters for larger chitosan molecules based on MD data.
• Analysis of experimental data using theoretical predictions for hydrodynamic diameter, radius of gyration, intrinsic viscosity, electrophoretic mobility, and zeta potential.

Main Results:

• MD simulations provide detailed insights into chitosan molecular conformations and solution behavior.
• Theoretical models successfully interpret extensive experimental data on hydrodynamic properties and molar mass dependencies.
• Charge, acid-base, and electrokinetic properties (electrophoretic mobility, zeta potential) are systematically reviewed.

Conclusions:

• This integrated approach offers a deeper understanding of chitosan's physicochemical behavior.
• The findings rationalize experimental observations and provide predictive tools for chitosan applications.
• Future research should further explore chitosan's complex interactions and functionalities.