Liquid electrolyte is an indispensable component in most of electrochemical energy devices that include, but not limited to lithium ion and lithium metal batteries [1, 2, 3]. The existing commercial electrolytes are primarily carbonate-based, and it is common to find a commercial electrolyte composed of more than five, even up to ten different components to meet various aspects of cell performances. Recent developments have expanded the electrolyte designs to high-concentrated [4], localized high-concentrated [5], and fluorinated ether-based electrolytes [6, 7]. These novel designs aim to engineer molecular-level solvation structures for improved solvation/desolvation [8] performance, solid electrolyte interphase [9], and electrochemical stability [10]. Experimentally exploring molecular interactions for rational design is costly, time-consuming, and heavily reliant on chemists' intuition and experience. These limitations pose challenges in transitioning from proof of concept in a lab to commercialization, particularly due to the exponential complexity involved in optimizing properties and local solvation structures for multi-component liquid electrolyte systems. Atomistic simulations offer an efficient and flexible alternative to exhaust experimentation. They can accurately capture the evolving ion-solvent polarizable interactions, thereby, providing reliable bulk and molecular level property predictions. However, requirements such as sufficient simulation time and scale need to be met.