The world needs clean energy. At some point in the future, carbon dioxide emissions might rise to dangerous levels, and scientists and engineers are working vigorously to find a practical solution to that issue. Edward Maginn from the University of Notre Dame currently runs a project investigating the properties of the relatively new substance “ionic liquids” and how developing new materials for energy and environmental problems can be done through molecular simulation.
The ultimate goal is to develop a substance that can be used throughout the energy sector to foster greater efficiency. The main reason renewable energy sources such as wind or solar power cannot be used for transportation is the lack of good storage technology. With more advanced battery carrying capacities it may be feasible to harness naturally occurring energy for upscale use, but only with the help of new materials such as ionic liquids. Whether that may be improving old cooling and ventilation technology, which subsequently accounts for over 20-25% of all total energy consumption, or capturing CO2 gas emissions and adding energy to reverse the combustion chemical reaction, the possibilities for ionic liquids knows no bounds.
An ionic liquid is basically just a salt in liquid form, with a max melting point of 100 degrees Celsius. Maginn’s goals, are for projects primarily focused on generating a fully predictive model for the properties of a certain material. While based in chemical science, Maginn stated his plan was not to focus on basic state equation or rudimentary informatics such as quantitative structure-property relationship analysis (QSPR ). Instead, the plan of attack is to come up with an ideal ionic liquid and examine different chemical properties through the use of molecular simulations and the power of computer processing. One major aspect of Maginn’s research was tediously going through quantum chemical calculations and utilizing electro-structure methods, however not all of these numerical analysis can be applied to fully understand ionic liquids, at which point computer simulations needs to be initiated.
There are several key advantages that ionic liquids possess over other substances. First, ionic liquids are nonvolatile and are therefore very safe to use in an industrial settings without risk of harm. Second, ionic liquids conduct electricity very well, mostly due to the fact that they are salts in liquid form. The possibilities for the chemical structure of ionic liquids range over a million different combinations and permutations to create a single ionic liquid. One of the newest ionic liquids made is 1-ethyl 3-methylimidazolium dicyanamide, which has an astonishing melting point of -21 degrees Celsius, compared to that of sodium chloride which has a melting point of 801 degrees Celsius.
The way this compound was created was through delocalizing the electric charge and adding asymmetry to the bond structure which complicates how the molecules pack together. Maginn noted that, “the computations told us how to find the solutions.” When Maginn and his team of professors and graduate students developed these different ionic liquids, they sent out multiple samples to labs all around the globe to test the exact same properties they were testing. Maginn exclaimed, “The data mostly lines up,” so with science at work Maginn was able to verify his conclusions about the properties of a certain ionic solution. One of the most useful applications of ionic liquids is using them as a solvent that can absorb CO2 gas in a post-combustion reaction. By adding energy to the ionic solution the chemical reaction can be reversed and the gasses can be rendered inert. Maginn explained, “All thermodynamics requires is a significant amount of energy,” however through the development of new ionic liquids, the parasitic energy consumption of scrubbing CO2 emissions can be reduced, sequentially making these processes affordable in a factory.