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Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior

Publication ,  Journal Article
Eckert, H; Montagna, M; Dianat, A; Gutierrez, R; Bobeth, M; Cuniberti, G
Published in: BMC Materials
December 2020

Diatoms are a significant group of algae displaying a sizeable morphological diversity, whose underlying structure arises from nanopatterned silica. Extensive experimental evidence suggests that a delicate interplay between various organic components and polysilicic acid plays a crucial role in biosilica mineralization. Thus, gaining insight into the properties of this organic–inorganic interface is of great interest in understanding the mechanisms controlling biosilica formation over different length scales. In this work, we use all-atom Molecular Dynamics simulations to investigate the aggregation behavior of polysilicic acid and silica nanoparticles in solution in the presence of protonated long-chain polyamines with a focus on the nature of the driving forces mediating the organic–inorganic aggregation process. Our results show that electrostatic forces between organic and inorganic species are the dominant interaction responsible for largely preserving the structural integrity of the organic–inorganic aggregates in solution. Thus, aggregates involving electrically neutral polysilicic acid are fully dissolved in an aqueous environment, since hydrogen bonding and van der Waals interactions turn out to be not strong enough to keep the aggregates together. Our main simulation results are in qualitative agreement with in vitro experiments, so that we expect they can contribute to shedding light on the initial stages of biosilica mineralization in diatoms.

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Published In

BMC Materials

DOI

EISSN

2524-8138

Publication Date

December 2020

Volume

2

Issue

1

Publisher

Springer Science and Business Media LLC
 

Citation

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Eckert, H., Montagna, M., Dianat, A., Gutierrez, R., Bobeth, M., & Cuniberti, G. (2020). Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior. BMC Materials, 2(1). https://doi.org/10.1186/s42833-020-00012-z
Eckert, Hagen, Maria Montagna, Arezoo Dianat, Rafael Gutierrez, Manfred Bobeth, and Gianaurelio Cuniberti. “Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior.” BMC Materials 2, no. 1 (December 2020). https://doi.org/10.1186/s42833-020-00012-z.
Eckert H, Montagna M, Dianat A, Gutierrez R, Bobeth M, Cuniberti G. Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior. BMC Materials. 2020 Dec;2(1).
Eckert, Hagen, et al. “Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior.” BMC Materials, vol. 2, no. 1, Springer Science and Business Media LLC, Dec. 2020. Crossref, doi:10.1186/s42833-020-00012-z.
Eckert H, Montagna M, Dianat A, Gutierrez R, Bobeth M, Cuniberti G. Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior. BMC Materials. Springer Science and Business Media LLC; 2020 Dec;2(1).

Published In

BMC Materials

DOI

EISSN

2524-8138

Publication Date

December 2020

Volume

2

Issue

1

Publisher

Springer Science and Business Media LLC