ArticleThe journal of physical chemistry. B2025
Polyimide Polymer Simulations through Coarse-Grained Modeling: Prediction of Structure, Physical Properties, and Gas Separation Properties.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Molecular Dynamics Study on Silane Coupling Agent Grafting to Optimize the Interfacial Microstructure and Physical Properties of Polyimide/Nano-SiMaterials (Basel, Switzerland) · 2025Article
- A Review of Chitosan-Based Electrospun Nanofibers for Food Packaging: From Fabrication to Function and Modeling Insights.Nanomaterials (Basel, Switzerland) · 2025Review
- Unexpectedly High Propylene/Propane Separation Performance of Asymmetric Mixed-Matrix Membranes through Additive-AssistedACS applied materials & interfaces · 2024Article
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Authors and funding
3 authors.
Funding
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Abstract
In this study, we introduce a set of coarse-grained (CG) force field parameters for simulating a series of 6FDA-based polyimides. Utilizing atomistic descriptors, we developed CG models that accurately predict the specific volume of the polymers under investigation. Our findings suggest that certain parameters, particularly those associated with specific diamines, can be employed to predict properties such as density using a multiple linear regression. Our study further explores the halogenation of diamines and proposes methods for estimating intermolecular interaction parameters. Our calculations refer to various structural properties, including the radius of gyration, end-to-end distance, glass transition temperature, and diffusion coefficients. Utilizing the newly developed CG force field parameters, we conducted gas separation simulations for 6FDA-DAM polyimide, particularly to predict both sorption- and diffusion-separation mechanisms within the polymer. These simulations provided excellent agreement with experimental data on solubility, diffusion, and permeability selectivity for CO
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Registered trials
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