Article: Study on Mechanical Properties of Two-Component Polyurethane Based on Multi-Scale Molecular Simulation.
Materials (Basel, Switzerland)
2023 Volume 16, Issue 3
Abstract: Mechanical properties determine the use of two-component polyurethane materials. The compatibility of two components in the polyether polyol-MDI molecular system greatly influences the formation of mechanical properties in polyurethane materials. In this ...
| Abstract | Mechanical properties determine the use of two-component polyurethane materials. The compatibility of two components in the polyether polyol-MDI molecular system greatly influences the formation of mechanical properties in polyurethane materials. In this paper, we studied and evaluated the compatibility and mechanical properties of two-component polyurethane at multiple scales by combining molecular dynamics simulation with macroscopic experiments, which is an important guideline for synthesizing and preparing two-component polyurethanes. We evaluated the stability of the two-component polyurethane system by calculating the solubility parameter, binding energy, and diffusion coefficient at four temperatures with three isocyanate contents. The Perl scripting language obtained the mechanical properties of the MDI-polyether polyol system. The MD calculation results show that the solubility parameter of two-component polyurethane negatively correlated with temperature, and the intermolecular binding energy and MDI diffusion coefficient positively correlated with temperature. When the mass ratio of polyether polyol to isocyanate was 1:0.6, the solubility parameter difference between the two was 1.43 (J/cm |
|---|---|
| Language | English |
| Publishing date | 2023-01-21 |
| Publishing country | Switzerland |
| Document type | Journal Article |
| ZDB-ID | 2487261-1 |
| ISSN | 1996-1944 |
| ISSN | 1996-1944 |
| DOI | 10.3390/ma16031006 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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