Impacts of Dielectric Constants on Solvent Ability to Convert Biomass into Biofuel

Biomass is useful when it can be broken down into simpler compounds and biofuels, such as ethanol. The polarity of a solvent can impact its ability to break down biomass. This change can be tested by adjusting the dielectric constant of a given solvent, which scales proportionately to the solvent’s polarity. Using DFT calculations (Density Functional Theory) and Quantum Espresso, as well as python script and Environ files that generate inputs and outputs, solutes can be simulated in a system that models the solvent-solute interactions to calculate the free energy of the system. This free energy is an indicator of the effectiveness of the solvent. A lower calculated free energy represents a more favorable system, which in turn can be used to find an optimal range of dielectric constant values for breaking down biomass.