2024
DOI: 10.1021/acs.jpcc.4c03444
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From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields

Golam Azom,
Anne Milet,
Rolf David
et al.

Abstract: Graphene oxides (GO) are thin graphene sheets containing oxygen-bearing defects. These sheets have a complex structure with sp 3 carbons interspersed among sp 2 carbons, which results in competition between aromatic and hydrophilic domains at the GO−water interface. The GO−water as well as neat graphene−water interfacial regions play a crucial role in various applications. While ab initio molecular dynamics simulations provide high accuracy in studying this complex region, they require significant computationa… Show more

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