May 28, 2023
Hamed Salimi-Kenari

Hamed Salimi-Kenari

Degree: Assistant professor
Education: Ph.D in Polymer Engineering
Phone: 01135305105
Faculty: Faculty of Engineering and Technology


Title Rheological Study and Molecular Dynamics Simulation of Biopolymer Blend Thermogels of Tunable Strength
Type Article
Rheological Study, Molecular Dynamics Simulation, Biopolymer
DOI 10.1021/acs.biomac.6b00846
Researchers Erfan Dashtimoghadam (First researcher) , Ghasem Bahlakeh (Second researcher) , Hamed Salimi-Kenari (Third researcher) , Mohammad Mahdi Hasani-Sadrabadi (Fourth researcher) , Hamid Mirzadeh (Fifth researcher) , Bo Nyström (Not in first six researchers)


The temperature-induced gelation of chitosan/glycerophosphate (Chs/GP) systems through physical interactions has shown great potential for various biomedical applications. In the present work, hydroxyethyl cellulose (HEC) was added to the thermosensitive Chs/GP solution to improve the mechanical strength and gel properties of the incipient Chs/HEC/GP gel in comparison with the Chs/GP hydrogel at body temperature. The physical features of the macromolecular complexes formed by the synergistic interaction between chitosan and hydroxyethyl cellulose in the presence of β-glycerophosphate disodium salt solution have been studied essentially from a rheological point of view. The temperature and time sweep rheological characterizations of the thermogelling systems revealed that the sol−gel transition temperature of the Chs/HEC/GP blends is equal to 37°C at neutral pH; with increasing HEC content in the solutions, more compact networkswith considerably improved gel strength are formed without influencing the gelation time. The formed hydrogel matrix has enough mechanical integrity and adequate strength for using it as injectable in situ forming matrices for biomedical applications. The classical Winter−Chambon (W−C) and Fredrickson−Larson (F−L) theories were applied to determine the gel point. In view of the obtained results, it is shown that the F−L theory can be employed as a robust and less tedious method than the W−C approach to precisely determine the gel point in these systems. At the end, molecular simulation studies were conducted by using ab initio quantum mechanics (QM) calculations carried out on Chs and HEC models, and molecular dynamics (MD) simulations of solvated Chs/HEC blend systems showed the binding behavior of Chs/HEC polymers. Analyses of interaction energy, radial distribution function, and hydrogen bonding from simulation studies strongly supported the experimental results; they all disclosed that hydrogen-bond formation between Chs moieties with rega