Multiscale Modeling and Simulation of Zwitterionic Anti-fouling Materials

Zwitterionic materials with cationic and anionic moieties in the same chain, being electrically neutral, have excellent hydrophilicity, stability, biocompatibility, and outstanding anti-biofouling performance. Because of their unique properties, zwitterionic materials are widely applied to membrane separation, drug delivery, surface coating, etc. However, what is the root of their unique properties? It is necessary to study the structure-property relationships of zwitterionic compounds to guide the design and development of zwitterionic materials. Modeling and simulation methods are considered to be efficient technologies for understanding advanced materials in principle. This Review systematically summarizes the computational exploration of zwitterionic materials in recent years. First, the classes of zwitterionic materials are summarized. Second, the different scale simulation methods are introduced briefly. To reveal the structure-property relationships of zwitterionic materials, multiscale modeling and simulation studies at different spatial and temporal scales are summarized. The study results indicated that the strong electrostatic interaction between zwitterions with water molecules promotes formation of a stable hydration layer, namely, superhydrophilicity, leading to the excellent anti-fouling properties. Finally, we offer our viewpoint on the development and application of simulation techniques on zwitterionic materials exploration in the future. This work establishes a bridge from atomic and molecular scales to mesoscopic and macroscopic scales and helps to provide an in-depth understanding of the structure-property relationships of zwitterionic materials.