Nevertheless, the advancement allows for accurate simulations of structure and transport in complex cathode systems, such as polymer networks (PTBT and S/PTBT) and electrolytes for Li/S battery materials. Of interest is also the electrode-electrolyte interface to better understand interfacial electrostatic, adsorption, and diffusion behavior. Furthermore, with the same electrolyte system, one may use the optimized force field for a covalent organic framework (COF) structure, which has a similar kind of molecular environment to that of the TBT molecule 56 .