Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation
| Author(s) | Klincewicz, Francis | |
| Author(s) | Kalidindi, Subhash | |
| Author(s) | Liu, Siyuan | |
| Author(s) | Sangroula, Kritee | |
| Author(s) | Korley, LaShanda T. J. | |
| Date Accessioned | 2025-09-03T20:24:57Z | |
| Date Available | 2025-09-03T20:24:57Z | |
| Publication Date | 2025-06-11 | |
| Description | This article was originally published in Molecular Systems Design & Engineering. The version of record is available at:https://doi.org/10.1039/d5me00018a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Open Access Article. Published on 11 June 2025 | |
| Abstract | Selective adsorption of hazardous micropollutants from water remains a critical challenge in sustainable materials design. Herein, we demonstrate a combined computational–experimental approach to rationally engineer molecularly imprinted polymers for targeted porosity, using 2,4,6-trinitrotoluene as a model template. By simulating pre-polymerisation mixtures of monomers, crosslinkers, and solvent using molecular dynamics, we capture key template–monomer interactions and predict the resulting porosity of the final polymer network. Surface area and free volume predictions from simulations show excellent agreement with experimental nitrogen sorption data across varying solvent compositions. Our findings highlight a fundamental trade-off between imprinting efficiency (favoured in acetonitrile-rich environments) and porous structure (promoted by dimethyl sulfoxide). We validate that pre-polymerisation simulations alone can accurately guide formulations toward high-performance materials, opening new pathways for computationally-driven design of porous polymeric adsorbents. | |
| Sponsor | The authors gratefully acknowledge the UK Engineering and Physical Sciences Research Council (EPSRC) for funding this work. W. B. acknowledges support from a PhD studentship under grant number EP/R513155/1. This research was also supported in part by the EPSRC grant EP/V051083/1 (Manufacturing in Hospital: BioMed 4.0). Computational resources were provided by the University of Bath's High-Performance Computing (HPC) facility. The authors thank the technical staff at the University of Bath for assistance with nitrogen sorption analysis and scanning electron microscopy. | |
| Citation | Klincewicz, F., Kalidindi, S., Liu, S., Sangroula, K., & Korley, L. (2025). Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation. MOLECULAR SYSTEMS DESIGN & ENGINEERING, 10(9), 755–764. https://doi.org/10.1039/d5me00018a | |
| ISSN | 2058-9689 | |
| URL | https://udspace.udel.edu/handle/19716/36609 | |
| Language | en_US | |
| Publisher | Molecular Systems Design & Engineering | |
| dc.rights | Attribution-NonCommercial 3.0 Unported | en |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc/3.0/ | |
| Title | Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation | |
| Type | Article |
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