[Lab.5] Li⁺ Meets Solvent – Binding Energies with Ethylene Carbonates
This is the final week (Week 5) of our battery simulation lab series using Materials Square! So far, we’ve explored bulk materials, interfaces, and surfaces. Now, we turn to the electrolyte environment, simulating how Li⁺ ions interact with solvent molecules, such as ethylene carbonate (EC)—a key process in electrolyte solvation and transport behavior.
Lab.5 Topic: Li⁺–Solvent Binding in Electrolyte Chemistry
In this lab, we use DFT (Density Functional Theory) to evaluate the binding energy between lithium ions and varying numbers of EC molecules (1 to 4). This analysis helps us understand solvation strength, cluster structure, and trends in electrolyte coordination.
Learning Objectives
Build EC molecules and calculate their ground-state energies
Simulate free Li⁺ energy
Construct Li⁺–(nEC) solvation complexes (n = 1 to 4)
Optimize atomic geometry
Compute binding energy per EC to assess solvation strength
Simulation Overview
Build & optimize EC structure
Calculate isolated Li⁺ energy
Construct Li⁺–EC clusters and optimize their geometries
Compute binding energy using:
System: Li⁺ + EC molecules
Engine: GAMESS via Materials Square
Estimated cost: 168 CPU hours (42 ATOM Credits)
Result Highlights
| # of EC | Binding Energy per EC (eV)
| 1 | 2.37
| 1 | 2.11
| 1 | 1.80
| 1 | 1.53
As expected, binding energy per molecule decreases with increasing coordination, illustrating diminishing stabilization as the cluster grows.
Wrapping Up the Battery Series!
That’s a wrap for the 5-week Battery Materials Simulation Curriculum!
Thank you for following along with this series covering cohesive energies, lithium diffusion, adsorption, interface dynamics, and electrolyte interactions—all simulated using first-principles methods on the web.
Coming Next Week: Catalyst Material Simulations!
We’re kicking off a new series starting next week—focusing on catalyst materials. We’ll explore: Surface Energy Calculation, ORR, CO2RR, NRR And more!
If you’re working in sustainable energy, fuel cells, or electrochemistry, this will be for you.
Download Education Material : https://drive.google.com/file/d/16pQKV1lrhdbEs-4yHi_uE9e7kkcOAcy9/view?usp=sharing