Summary & Purpose

The self-assembled active layer morphology strongly affects the performance of organic electronic devices. In this work, we present the development of an optimized OPLS-UA force-field for the benchmark donor polymer poly(3 -hexylthiophene). With this model, we perform molecular dynamic simulations to predict the self-assembled morphology at a variety of processing conditions - a total of ∼ 350 unique state points. We find that our optimized P3HT model is able to produce the most accurate structural predictions for self-assembled morphologies (as compared to experimental grazing incident X-ray scattering experiments) to-date, despite several assumptions in the interest of computational efficiency. In particular, we consider short oligomer chains, omit electrostatic contributions, treat the solvent implicitly, and equilibrate our systems at initially low thin-film densities. Our structural calculations predict that the highest degrees of order are obtained at low temperatures with good solvents.

Date of Publication or Submission

9-14-2018

DOI

https://doi.org/10.18122/cme_lab/4/boisestate

Funding Citation

This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. This material is based upon work supported by the National Science Foundation under Grant No. (1229709).

Single Dataset or Series?

Single Dataset

Data Attributes

Each folder represents a molecular dynamics simulation. Within the folder is the final frame of the simulation ("restart.xml") and the python script used to run the file (00####.py). In pertinent folders there are log files with catalog the simulation state, e.g. energy and temperature, for each molecular dynamics timestep. Also in some folders there out files which track the performance of the simulation over wall-clock time (00####.o).

Privacy and Confidentiality Statement

Boise State is explicitly compliant with federal and state laws surrounding data privacy including the protection of personal financial information through the Gramm-Leach-Bliley Act, personal medical information through HIPAA, HITECH and other regulations. All human subject data (e.g., surveys) has been collected and managed only by personnel with adequate human subject protection certification.

Use Restrictions

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License. https://creativecommons.org/licenses/by-sa/4.0/

Disclaimer of Warranty

BOISE STATE UNIVERSITY MAKES NO REPRESENTATIONS ABOUT THE SUITABILITY OF THE INFORMATION CONTAINED IN OR PROVIDED AS PART OF THE SYSTEM FOR ANY PURPOSE. ALL SUCH INFORMATION IS PROVIDED "AS IS" WITHOUT WARRANTY OF ANY KIND. BOISE STATE UNIVERSITY HEREBY DISCLAIMS ALL WARRANTIES AND CONDITIONS WITH REGARD TO THIS INFORMATION, INCLUDING ALL WARRANTIES AND CONDITIONS OF MERCHANTABILITY, WHETHER EXPRESS, IMPLIED OR STATUTORY, FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT.

IN NO EVENT SHALL BOISE STATE UNIVERSITY BE LIABLE FOR ANY SPECIAL, INDIRECT OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS, WHETHER IN AN ACTION OF CONTRACT, NEGLIGENCE OR OTHER TORTIOUS ACTION, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE OF INFORMATION AVAILABLE FROM THE SYSTEM.

THE INFORMATION PROVIDED BY THE SYSTEM COULD INCLUDE TECHNICAL INACCURACIES OR TYPOGRAPHICAL ERRORS. CHANGES ARE PERIODICALLY ADDED TO THE INFORMATION HEREIN. COMPANY AND/OR ITS RESPECTIVE SUPPLIERS MAY MAKE IMPROVEMENTS AND/OR CHANGES IN THE PRODUCT(S) AND/OR THE PROGRAM(S) DESCRIBED HEREIN AT ANY TIME, WITH OR WITHOUT NOTICE TO YOU.

BOISE STATE UNIVERSITY DOES NOT MAKE ANY ASSURANCES WITH REGARD TO THE ACCURACY OF THE RESULTS OR OUTPUT THAT DERIVES FROM USE OF THE SYSTEM.

Download

Share

 
COinS