by Keyword: dftb3

Tampieri, Francesco, Espona-Noguera, Albert, Labay, Cédric, Ginebra, Maria-Pau, Yusupov, Maksudbek, Bogaerts, Annemie, Canal, Cristina, (2023). Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate Biomaterials Science 11, 4845-4858

The mutual interaction between reactive species generated by non-thermal plasma and biopolymers in solution causes oxidative modifications that can have an impact in biomedical applications.

JTD Keywords: atmospheric plasma, cellulose, dftb3, gas, oxidation, parameterization, simulations, water, Molecular-dynamics