Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization

Sean M. Ryno, Ramin Noruzi, Chamikara Karunasena, Balaji Sesha Sarath Pokuri, Shi Li, Baskar Ganapathysubramanian, Chad Risko

Research output: Contribution to journalArticlepeer-review


While organic semiconductors (OSC) offer distinctive features for several electronic and optical technologies, questions remain as to how the chemistries of the molecular building blocks impact material nucleation and growth and the resulting solid-state packing arrangements that are critical to semiconductor performance. Here we demonstrate a combined molecular dynamics (MD) simulation and graph characterization approach to follow the crystallization of anthradithiophene (ADT), a rigid, π-conjugated molecule used in OSC. Notably, ADT presents particular challenges as molecular synthesis leads to two isomeric structures wherein the sulfur atoms are syn or anti with respect to each other. Using our combined approach, we demonstrate how these molecular-scale differences impact the nucleation and growth of crystallites, starting from the gas phase through a condensed liquid (melt) to the solid state. The resulting systems, which are comprised of several crystalline/aggregate regions, are then thermally annealed, with the resulting thermal properties showing good consistency with experiment. The computational framework discussed here provides opportunities for robust and fast examination of the dynamics of the nucleation and growth of crystalline OSC.

Original languageEnglish
Pages (from-to)112-122
Number of pages11
JournalMolecular Systems Design and Engineering
Issue number2
StatePublished - Feb 2022

Bibliographical note

Funding Information:
The work at the University in Kentucky was supported in part by Office of Naval Research (Award Numbers N00014-16-1-2985 and N00014-18-1-2448), for the MD simulations, and the National Science Foundation (Award Number CMMI 1563412) for the crystallinity descriptions and connections made with the graph-based methods. Computing resources were provided by the Department of Defense (DoD) Centennial, Hokule'a, Lightning, Onyx, Thunder, and Topaz supercomputing resources through the DoD High Performance Computing Modernization Program (HPCMP; Project Number ONRDC40433481), the Lipscomb High Performance Computing Cluster were provided by the University of Kentucky Information Technology Department and Center for Computational Sciences (CCS), and on the Holly computing cluster by the University of Kentucky College of Arts & Sciences. The work at Iowa State University was supported in part by the National Science Foundation (Award Number CMMI 1563359) and the Office of Naval Research (Award N00014-19-1-2453).

Publisher Copyright:
© The Royal Society of Chemistry.

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)
  • Biomedical Engineering
  • Energy Engineering and Power Technology
  • Process Chemistry and Technology
  • Industrial and Manufacturing Engineering
  • Materials Chemistry


Dive into the research topics of 'Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization'. Together they form a unique fingerprint.

Cite this