Abstract Title
Molecular Simulations of Organic Semiconductors for Clean Energy Production
Additional Funding Sources
The project described was supported by the Research Experience for Undergraduates Program Site: Materials for Society at Boise State University under Award No. 1658076. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. This material is based upon work supported by the National Science Foundation under Grants No. (1653954) and (1229709). This work used research computing resources (R2) at Boise State University (DOI:10.5281/zenodo.1195027).
Abstract
Energy can be produced more sustainably through both the creation of new sustainable solar technologies and by lowering the impact of fossil fuels use. In this work, we simulate asphaltenes, which could be used as an ingredient in organic photovoltaics (OPVs) and which also clogs oil pipelines. OPVs are composed of organic semiconductor materials making them lightweight, flexible, and easy to manufacture. The same materials used in OPVs offer promise in a wide range of applications including organic field effect transistors (OFETs) and organic light emitting diodes (OLEDs). The asphaltenes simulated here are polydisperse aromatic molecules found as solid aggregates in petroleum refineries. We simulate the controlled aggregation of asphaltenes with varying aromatic core sizes and varying tail amounts and find they assemble long, slightly symmetrical chains. These chains are beneficial for electron mobility, a good thing for efficient organic solar cells. This work demonstrates the potential to use the waste from one energy production method (oil refining) as an ingredient for solar energy production.
Molecular Simulations of Organic Semiconductors for Clean Energy Production
Energy can be produced more sustainably through both the creation of new sustainable solar technologies and by lowering the impact of fossil fuels use. In this work, we simulate asphaltenes, which could be used as an ingredient in organic photovoltaics (OPVs) and which also clogs oil pipelines. OPVs are composed of organic semiconductor materials making them lightweight, flexible, and easy to manufacture. The same materials used in OPVs offer promise in a wide range of applications including organic field effect transistors (OFETs) and organic light emitting diodes (OLEDs). The asphaltenes simulated here are polydisperse aromatic molecules found as solid aggregates in petroleum refineries. We simulate the controlled aggregation of asphaltenes with varying aromatic core sizes and varying tail amounts and find they assemble long, slightly symmetrical chains. These chains are beneficial for electron mobility, a good thing for efficient organic solar cells. This work demonstrates the potential to use the waste from one energy production method (oil refining) as an ingredient for solar energy production.
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