Understanding the impact of crystal lamellae organization on small molecule diffusion using a Monte Carlo approach
- Many physicochemical processes depend on the diffusion of small molecules through solid materials. While crystallinity in polymers is advantageous with respect to structure performance, diffusion in such materials is difficult to predict. Here, we investigate the impact of crystal morphology and organization on the diffusion of small molecules using a lattice Monte Carlo approach. Interestingly, diffusion determined with this model does not depend on the internal morphology of the semi-crystalline regions. The obtained insight is highly valuable for developing predictive models for all processes in semi-crystalline polymers involving mass transport, like polymer degradation or drug release, and provide design criteria for the time-dependent functional behavior of multifunctional polymer systems.
| Author details: | Falk HoffmannORCiD, Rainhard Gabriel MachatschekORCiDGND, Andreas LendleinORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1557/adv.2020.386 |
| ISSN: | 2059-8521 |
| Title of parent work (English): | MRS advances : a journal of the Materials Research Society (MRS) |
| Publisher: | Cambridge University Press |
| Place of publishing: | Cambridge |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2020/11/01 |
| Publication year: | 2020 |
| Release date: | 2023/11/08 |
| Volume: | 5 |
| Issue: | 52-53 |
| Article number: | PII S2059852120003862 |
| Number of pages: | 13 |
| First page: | 2737 |
| Last Page: | 2749 |
| Funding institution: | Helmholtz Association |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
