Using computers to investigate materials that can generate power sustainably and inexpensively.
To ease the effects of global warming on the planet, it is important that we increase the amount of power generated from clean energy sources, such as the sun. To harvest the energy from the sun we rely on solar panels, however the silicon-based solar panels on the market today are expensive to produce and have seen minimal increase in efficiency over the last decade. To make solar panels more appealing to consumers we need to increase how efficient they are in converting sunlight to power, while also decreasing the cost of production. Plastic based solar panels have promised to meet these demands. Increasing the efficiency of solar panels depends on understanding how the structure of the device’s molecular components influences the amount of energy it can produce from sunlight. Molecular dynamics (MD) simulations are a computational method of studying how molecules will interact over time, while reaching equilibrium. We can use this method to determine which chemistries self-assemble into morphologies with the most promising ability to convert sunlight into electricity. In prior research, there were barriers to simulating new molecules, as well as simulating lots of molecules with ease. We have developed a workflow that uses computational power to lessen these barriers, allowing us to simulate materials that have never been simulated before. Using this workflow, we can determine what likelihood these new materials have of producing better, more inexpensive solar panels.