References
- Y. Tamai, "Molecular Simulation of Permeation of Small Penetrants through Membranes. 1. Diffusion Coefficients", Macromolecules, 27, 4498 (1994). https://doi.org/10.1021/ma00094a011
- Y. Tamai, H. Tanaka, and K. Nakanishi, "Molecular Simulation of Permeation of Small Penetrants through Membranes. 2. Solubilities", Macromolecules, 28, 2544 (1995). https://doi.org/10.1021/ma00111a058
- R. C. Dutta and S. K. Bhatia, "Transport Diffusion of Light Gases in Polyethylene Using Atomistic Simulations", Langmuir, 33, 936 (2017). https://doi.org/10.1021/acs.langmuir.6b04037
- L. R. Anderson, Q. Yang, and A. M. Ediger, "Comparing gas transport in three polymers via molecular dynamics simulation", Physical Chemistry Chemical Physics, 20, 22123 (2018). https://doi.org/10.1039/C8CP02829J
- C. W. Wang, P. Jagirdar, S. Naserifar, and M. Sahimi, "Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite", The Journal of Physical Chemistry B, 120, 1273 (2016). https://doi.org/10.1021/acs.jpcb.5b10493
- H. Eslami and F. Muller-Plathe, "Molecular Dynamics Simulation of Sorption of Gases in Polystyrene", Macromolecules, 40, 6413 (2007). https://doi.org/10.1021/ma070697+
- G. Marque, S. Neyertz, J. Verdu, V. Prunier, and D. Brown, "Molecular Dynamics Simulation Study of Water in Amorphous Kapton", Macromolecules, 41, 3349 (2008). https://doi.org/10.1021/ma702173j
- G. L. Deitrick, L. E. Scriven, and H. T. Davis, "Efficient molecular simulation of chemical potentials", The Journal of Chemical Physics, 90, 2370 (1989). https://doi.org/10.1063/1.455979
- J-OCTA, JSOL Corporation, http://www.j-octa.com
- J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, "Development and Testing of a General Amber Force Field", Journal of Computational Chemistry, 25, 1157 (2004). https://doi.org/10.1002/jcc.20035
- M. Fukuda, "Solubilities of small molecules in polyethylene evaluated by a test-particle-insertion method", Journal of Chemical Physics, 112, 478 (2000). https://doi.org/10.1063/1.480594
- T. Johnson and S. Thomas, "Nitrogen/oxygen permeability of natural rubber, epoxidised natural rubber and natural rubber/epoxidised natural rubber blends", Polymer, 40, 3223 (1999). https://doi.org/10.1016/S0032-3861(98)00528-X