Quantitative analysis of reactive dye–cellulose affinity via molecular dynamics simulations verified by diffusion experiments

Hongxia Long, Wei Wu, Hong Xu, Yi Zhong, Linping Zhang, Qingyong Zhao, Zhiping Mao, Key Laboratory of Science and Technology of Eco-Textile, College of Chemistry and Chemical Engineering, Donghua University, National Innovation Center of Advanced Dyeing , Finishing Technology, Shandong Zhongkang Guochuang Research Institute of Advanced Dyeing , Finishing Technology Co, Shanghai Frontier Science Research Center for Modern Textiles, Donghua University

Textile Research Journal

Published online on August 30, 2025

Abstract

Textile Research Journal, Ahead of Print.
Quantifying affinity differences between various dyes and cellulose fibers is essential for optimizing low-water and low-salt pad dyeing processes for cotton fabrics. Molecular dynamics (MD) simulations were used to model interactions within the water–dye–...