title: Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains.
abstract: The design of materials needed for the storage, delivery, and conversion of (re)useable energy is still hindered by the lack of new, hierarchical molecular screening methodologies that encode information on more than one length scale. Using a molecular network theory as a foundation, we show that to describe charge transport in disordered materials the network methodology must be scaled-up. We detail the scale-up through the use of adjacency lists and depth first search algorithms for during operations on the adjacency matrix. We consider two types of electronic acceptors, perylenediimide (PDI) and the fullerene derivative phenyl-C61-butyric acid methyl ester (PCBM), and we demonstrate that the method is scalable to length scales relevant to grain boundary and trap formations. Such boundaries lead to a decrease in the percolation ratio of PDI with system size, while the ratio for PCBM remains constant, further quantifying the stable, diverse transport pathways of PCBM and its success as a charge-accepting material.
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Adam G
authors.initials: AG
authors.lastname: Gagorik
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Brett
authors.initials: B
authors.lastname: Savoie
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Nick
authors.initials: N
authors.lastname: Jackson
authors.affiliation: Department of Electrical Engineering and Computer Science, Northwestern University , Evanston Illinois 60208, United States.
authors.forename: Ankit
authors.initials: A
authors.lastname: Agrawal
authors.affiliation: Department of Electrical Engineering and Computer Science, Northwestern University , Evanston Illinois 60208, United States.
authors.forename: Alok
authors.initials: A
authors.lastname: Choudhary
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: George C
authors.identifier: http://orcid.org/0000-0001-5837-4740
authors.initials: GC
authors.lastname: Schatz
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Kevin L
authors.identifier: http://orcid.org/0000-0001-8045-0930
authors.initials: KL
authors.lastname: Kohlstedt