Scientific Achievement
Petascale molecular dynamics, atomistic, and density functional computation reveal the evolution of internal mixing of poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) allowing comparison with neutron-reflectivity-derived density profiles
Significance and Impact
Controlling nanoscale mixing of organic photovoltaic (OPV) donor and acceptor materials is key to optimizing their performance. This work serves as a roadmap for rational design of conjugated-polymer based composite materials.
High performance computing enables description of structure on multiple length scales.
Neutron reflectivity measurements provide nanoscale view of interfacial mixing.
Research Details
High performance computing enables description of structure on multiple length scales.
Neutron reflectivity measurements provide nanoscale view of interfacial mixing.
