Insights into the solvation of vanadium ions in the vanadium redox flow battery electrolyte using molecular dynamics and metadynamics

• Main Authors: Gupta, Sukriti, Lim, Tuti Mariana, Mushrif, Samir Hemant
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2020
• Subjects: Engineering::Chemical engineering; Vanadium Redox Flow Battery; Force Field Molecular Dynamics
• Online Access: https://hdl.handle.net/10356/142064
• Institution: Nanyang Technological University

The interaction of vanadium ions (V2+, V3+, VO2+ and VO2+) with counter ions in the condensed-phase vanadium redox flow battery (VRFB) system is investigated using force-field based molecular dynamics (MD), coupled with well-tempered metadynamics (WT-MetaD). In the conventional VRFB electrolyte, (i)...