Work

Study on the influence of carboxyethyl chitosan concentration on composite fouling characteristics: Experiments, functional group analysis, and molecular dynamics simulations

Year: 2025

Type: article

Abstract: To explore the scale inhibition characteristics of carboxyethyl chitosan (CEC) on composite fouling, this study employed experimental methods, functional group analysis, and molecular dynamics simulations to investigate the effects of CEC at different concentrations on the inhibition of Al 2 O 3 and CaCO 3 composite fouling. The experimental results demonstrate that CEC, obtained through functional group substitution, serves as an environmentally friendly scale inhibitor capable of altering the morphology of composite fouling. Moreover, the scale inhibition efficiency of CEC improves with increasing inhibitor concentration. Under the experimental conditions, the best anti-scaling performance was achieved when the inhibitor concentration was 100 mg/L. Functional group analysis indicates that the carboxyl groups on the CEC molecular chain exhibit a strong adsorption affinity for Ca 2+ . Molecular dynamics simulations reveal that there is a strong interaction between the Ca 2+ and the carboxyl groups of CEC in solution. CEC's impact on the composite clusters is observed to alter their aggregation state and reduce both the probability and intensity of Ca 2+ and CO 3 2− adsorption on the particle surface. When the number of CEC molecules ( N ) reaches 20, the particle no longer adsorbs Ca 2+ ; however, some CEC molecules start to bind with the particle, and this interaction becomes more pronounced as the concentration increases. At N = 30, the binding energy between CEC and Ca 2+ increases to 11,767.9 kcal/mol, while the binding energy between CEC and Al 2 O 3 particle rises to 352.6 kcal/mol. This study provides insights into the mechanism by which scale inhibitors suppress composite fouling and offers theoretical guidance as well as novel approaches for addressing composite fouling issues in future research.

Source: International Journal of Biological Macromolecules

DOI: 10.1016/j.ijbiomac.2025.146477

Authors: Yusi Song, Yutong Sun, Yuting Jia, Jingtao Wang

Institution: Northeast Electric Power University

Language: English

Topic: Calcium Carbonate Crystallization and Inhibition

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,390

Funders: Natural Science Foundation of Jilin Province, National Natural Science Foundation of China