Pengyu Chen¹, Zheyuan Zhang¹, Zach Rouse², Shefford Baker², Jingjie Yeo^3*, Rong Yang^1*

1 Robert Frederick Smith School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, NY, 14853, USA

2 Department of Materials Science and Engineering, Cornell University, Ithaca, NY, 14853, USA

3 Sibley School of Mechanical and Aerospace Engineering, Cornell University, Ithaca, NY, 14853, USA

* Corresponding authors emails: jingjieyeo@cornell.edu, ryang@cornell.edu

DOI10.24435/materialscloud:1k-qd [version v1]

Publication date: Dec 06, 2022

How to cite this record

Pengyu Chen, Zheyuan Zhang, Zach Rouse, Shefford Baker, Jingjie Yeo, Rong Yang, Engineering solvation in initiated Chemical Vapor Deposition (iCVD) for process-property control, Materials Cloud Archive 2022.165 (2022), doi: 10.24435/materialscloud:1k-qd.

Description

Organic solvents are widely used in polymer synthesis, despite their use lengthening purification steps and generating chemical waste. All-dry synthesis techniques, such as initiated Chemical Vapour Deposition (iCVD) polymerization, eliminate the use of solvents, however, only a narrow palette of material properties is accessible. Inspired by the principles of solvent engineering in solution synthesis, we report a strategy to broaden this palette by vapour-phase complexing (namely, vapour-phase solvation) mediated by hydrogen-bonding. Broad ranges of polymer chain length, as well as the mechanical strength and variety of film surface morphology are demonstrating using this strategy. We further achieve an unprecedented solvation modality; more specifically, interfacial solvation. The molecular interactions, locations of solvation, and kinetics of the coupled solvation-adsorption-polymerization process are investigated using molecular dynamic simulations and experimental validation of a theoretical kinetic model. The strategy can be applied to various methacrylate and vinyl monomers. Solvation in all-dry polymerization offers a new degree of freedom in polymer design and synthesis with improved environmental benignness, pointing to accelerated discovery of polymer thin films by simply introducing active solvents in the vapour phase. Here we provided the code for data processing to the result of the molecular dynamic simulation.

Materials Cloud sections using this data

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File name	Size	Description
cluster_formation_energy.rar MD5md5:23e1b16c12d570268c24b9a77ed6a98f	5.7 KiB	Cluster formation energy
substrate_solvation_energy.rar MD5md5:109529a7b4a46f001049939d7a6c2122	3.0 KiB	substrate_solvation_energy

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Keywords

iCVD Molecular dynamics simulation Polymer thin film