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Molecular Dynamics Simulations of Graphene Oxide Frameworks
Adrien Nicolaï1, Pan Zhu1, Bobby G Sumpter2
1Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute , Troy, New York 12180, United States.
Journal of Chemical Theory and Computation
|November 20, 2015
Summary
We developed new force field parameters for graphene oxide frameworks (GOFs) to simulate molecular storage. Adjusting linker density in GOFs tunes water diffusion properties for optimized storage.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Graphene oxide frameworks (GOFs) show promise for molecular storage.
- Accurate simulation of GOF properties requires reliable force field parameters.
Purpose of the Study:
- To develop and validate a comprehensive set of force field parameters for GOFs.
- To investigate the molecular storage and diffusion properties within GOFs.
Main Methods:
- Quantum mechanical calculations were used to derive force field parameters.
- Molecular dynamics simulations were performed using the developed parameters.
- Comparison of quantum mechanical and molecular mechanical properties validated the parameters.
Main Results:
- A complete set of boron-related parameters was determined for GOF simulations.
- Parameter transferability was assessed, and validity was quantified.
- Simulations revealed that linker density in GOFs significantly affects structural flexibility and water diffusion.
Conclusions:
- The developed force field parameters enable accurate molecular dynamics simulations of GOFs.
- Linker density is a tunable parameter for controlling diffusion properties within GOFs.
- This work provides a foundation for optimizing GOFs for molecular storage applications.
