TY - JOUR
T1 - Improved Scaling of Molecular Network Calculations
T2 - The Emergence of Molecular Domains
AU - Gagorik, Adam G.
AU - Savoie, Brett
AU - Jackson, Nick
AU - Agrawal, Ankit
AU - Choudhary, Alok
AU - Ratner, Mark A.
AU - Schatz, George C.
AU - Kohlstedt, Kevin L.
N1 - Funding Information:
A.G.G., K.L.K., and A.A. thank the Data Science Initiative (DSI) of Northwestern University for funding support and the Northwestern Institute of Complex Systems (NICO) for their support. The work and development of the electronic structure aspects of the work were supported by the Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0001059. The material informatics and scaling-up work was supported by the Data Science Initiative (DSI) of Northwestern University.
Publisher Copyright:
© 2016 American Chemical Society.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/1/19
Y1 - 2017/1/19
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.6b02921
DO - 10.1021/acs.jpclett.6b02921
M3 - Article
C2 - 28036172
AN - SCOPUS:85017619662
SN - 1948-7185
VL - 8
SP - 415
EP - 421
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 2
ER -