Aggregation and construction mechanisms of microbial extracellular polymeric substances with the presence of different multivalent cations: Molecular dynamic simulation and experimental verification

• Published in: Water research (Oxford) Vol. 232; p. 119675
• Main Authors: Peng, Sainan, Wang, Zhiyue, Yu, Pingfeng, Liao, Guiying, Liu, Rui, Wang, Dongsheng, Zhang, Weijun
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.04.2023
• Subjects: Biopolymers - chemistry; Cations; EPS cluster model; Extracellular Polymeric Substance Matrix - chemistry; Extracellular Polymeric Substance Matrix - metabolism; Extracellular polymeric substances; Molecular Dynamics Simulation; Molecular dynamics simulations; Multivalent cations; Physical properties; Sewage - chemistry; Simulation and experiment; Wastewater; Extracellular polymeric substances; EPS cluster model; Molecular dynamics simulations; Physical properties; Multivalent cations; Simulation and experiment

•A molecular model was built to reveal the arrangements and dynamic characteristics of biopolymers in EPS.•Biopolymers form agglomerates spontaneously through electrostatic and hydrophobic interactions.•Rearrangement of EPS molecular conformation reduced the exposure of hydrophilic groups.•Contact o...