title: Fullerenes in Aromatic Solvents: Correlation between Solvation-Shell Structure, Solvate Formation, and Solubility.
abstract: In this work, an all-atom molecular dynamics simulation technique was employed to gain insight into the dynamic structure of the solvation shell formed around C60 and phenyl-C61-butyric acid methyl ester (PCBM) in nine aromatic solvents. A new method was developed to visualize and quantify the distribution of solvent molecule orientations in the solvation shell. A strong positive correlation was found between the regularity of solvent molecule orientations in the solvation shell and the experimentally obtained solubility limits for both C60 and PCBM. This correlation was extended to predict a solubility of 36 g/L for PCBM in 1,2,4-trimethylbenze. The relationship between solvation-shell structure and solubility provided detailed insight into solvate formation of C60 and solvation in relation to solvent molecular structure and properties. The determined dependence of the solvation-shell structure on the geometric shape of the solvent might allow for enhanced control of fullerene solution-phase behavior during processing by chemically tailoring the solvent molecular structure, potentially diminishing the need for costly and environmentally harmful halogenated solvents and/or additives.
authors.affiliation: Department of Materials Science and Engineering, North Carolina State University , 911 Partners Way, Raleigh, North Carolina 27695, United States.
authors.forename: James S
authors.initials: JS
authors.lastname: Peerless
authors.affiliation: Department of Materials Science and Engineering, North Carolina State University , 911 Partners Way, Raleigh, North Carolina 27695, United States.
authors.forename: G Hunter
authors.initials: GH
authors.lastname: Bowers
authors.affiliation: Department of Materials Science and Engineering, North Carolina State University , 911 Partners Way, Raleigh, North Carolina 27695, United States.
authors.forename: Albert L
authors.initials: AL
authors.lastname: Kwansa
authors.affiliation: Department of Materials Science and Engineering, North Carolina State University , 911 Partners Way, Raleigh, North Carolina 27695, United States.
authors.forename: Yaroslava G
authors.initials: YG
authors.lastname: Yingling