Molecular Dynamics of a Water-Absorbent Nanoscale Material Based on Chitosan

被引:14
作者
Borca, Carlos H. [1 ,2 ]
Arango, Carlos A. [2 ]
机构
[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA
[2] Univ Icesi, Dept Ciencias Quim, Cali, Valle Del Cauca, Colombia
关键词
DRUG-DELIVERY; CONTROLLED-RELEASE; POLY(VINYL ALCOHOL); BIOMEDICAL APPLICATIONS; SENSITIVE HYDROGELS; SWELLING BEHAVIOR; AQUEOUS-SOLUTION; PH; SIMULATION; CHITIN;
D O I
10.1021/acs.jpcb.5b11230
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Although hydrogels have been widely investigated for their use in materials science, nanotechnology, and novel pharmaceuticals, mechanistic details explaining their water-absorbent features are not well understood. We performed an all-atom molecular dynamics study of the structural transformation of chitosan nanohydrogels due to water absorption. We analyzed the conformation of dry, nanoscaled chitosan, the structural modifications that emerge during the process of water inclusion, and the dynamics of this biopolymer in the presence of nature's solvent. Two sets of nanoscaled, single-chained chitosan models were simulated: one to study the swelling dependence upon the degree of self-cross linking and other to observe the response with respect to the degree of protonation. We verified that nanohydrogels keep their ability to absorb water and grow, regardless of their degree of cross-linking. Noteworthy, we found that the swelling behavior of nanoscaled chitosan is pH-dependent, and it is considerably more limited than that of larger scale hydrogels. Thus, our study suggests that properties of nanohydrogels are significantly different from those of larger hydrogels. These findings might be important in the design of novel controlled-release and targeted drug-delivery systems based on chitosan.
引用
收藏
页码:3754 / 3764
页数:11
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