Molecular Modeling of Hydrocarbon Solvent Interactions and Lithium-ion
Advisor(s)
Dr. Joseph T. Golab; Illinois Mathematics and Science Academy
Discipline
Chemistry
Start Date
21-4-2021 8:50 AM
End Date
21-4-2021 9:05 AM
Abstract
Much work goes into the creation and analysis of organic molecules that can stabilize lithium ions. Stabilization is important for ion transport in Li-ion batteries. Compounds also need to be stable across the voltage window for the battery's operation. We evaluated the potency of a few solvents in their interaction with lithium ions. We used Spartan Student v8 to model and analyze the interaction of different organic electrolytes, used as solvent molecules, with lithium ions. We created an accurate model of the Li-ion - electrolyte system by comparing initial calculations to known experimental data. We calculated different solvation properties of Li ions in 3-, 4-, and 5carbon chains of various hydrocarbons, specifically, ethers, fluorides, and fluorinated ethers. We compared our results with existing data on the effects of 1,4-dimethoxylbutane and fluorinated 1,4-dimethoxylbutane solvents on the oxidation window to make predictions on the propane and pentane compounds. We did a similar process for variations of fluorinated cyclic carbonates and partially fluorinated ethers. We found that -- similar to the fluorinated 1,4-dimethoxylbutane, the cyclic carbonates, and the partially fluorinated ethers found in the papers -- the experimental compounds also resulted in lithium-ion stability across the voltage window for the battery’s operation.
Molecular Modeling of Hydrocarbon Solvent Interactions and Lithium-ion
Much work goes into the creation and analysis of organic molecules that can stabilize lithium ions. Stabilization is important for ion transport in Li-ion batteries. Compounds also need to be stable across the voltage window for the battery's operation. We evaluated the potency of a few solvents in their interaction with lithium ions. We used Spartan Student v8 to model and analyze the interaction of different organic electrolytes, used as solvent molecules, with lithium ions. We created an accurate model of the Li-ion - electrolyte system by comparing initial calculations to known experimental data. We calculated different solvation properties of Li ions in 3-, 4-, and 5carbon chains of various hydrocarbons, specifically, ethers, fluorides, and fluorinated ethers. We compared our results with existing data on the effects of 1,4-dimethoxylbutane and fluorinated 1,4-dimethoxylbutane solvents on the oxidation window to make predictions on the propane and pentane compounds. We did a similar process for variations of fluorinated cyclic carbonates and partially fluorinated ethers. We found that -- similar to the fluorinated 1,4-dimethoxylbutane, the cyclic carbonates, and the partially fluorinated ethers found in the papers -- the experimental compounds also resulted in lithium-ion stability across the voltage window for the battery’s operation.