Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions.

Autor:	Zen A; Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo, I-80126 Napoli, Italy.; Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, U.K.; Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, U.K., Bui T; Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, U.K.; BP Exploration Operating Co. Ltd, Chertsey Road, Thames TW16 7LN, U.K.; Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K., Bao Le TT; Department of Chemical Engineering, University College London, WC1E 7JE London, U.K., Tay WJ; BP Exploration Operating Co. Ltd, Chertsey Road, Thames TW16 7LN, U.K., Chellappah K; BP Exploration Operating Co. Ltd, Chertsey Road, Thames TW16 7LN, U.K., Collins IR; BP Exploration Operating Co. Ltd, Chertsey Road, Thames TW16 7LN, U.K., Rickman RD; BP Exploration Operating Co. Ltd, Chertsey Road, Thames TW16 7LN, U.K., Striolo A; Department of Chemical Engineering, University College London, WC1E 7JE London, U.K.; School of Chemical, Biological and Materials Engineering, University of Oklahoma, Norman, Oklahoma 73019, United States., Michaelides A; Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, U.K.; Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry. C, Nanomaterials and interfaces [J Phys Chem C Nanomater Interfaces] 2022 May 12; Vol. 126 (18), pp. 8143-8151. Date of Electronic Publication: 2022 May 03.
DOI:	10.1021/acs.jpcc.2c01306
Abstrakt:	The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex and dynamic interplay of solvent-mediated electrostatic, hydrogen bonding, and dispersion interactions. With this in mind, we have performed an extensive set of classical molecular dynamics simulations (included enhanced sampling simulations) on the interactions between model kaolinite nanoparticles in pure and salty water. Our simulations reveal highly anisotropic behavior, in which the interaction between the nanoparticles varies from attractive to repulsive depending on the relative orientation of the nanoparticles. Detailed analysis reveals that at large separation (>1.5 nm), this interaction is dominated by electrostatic effects, whereas at smaller separations, the nature of the water hydration structure becomes critical. This study highlights an incredible richness in how clay nanoparticles interact, which should be accounted for in, for example, coarse-grained models of clay nanoparticle aggregation. Competing Interests: The authors declare no competing financial interest. (© 2022 The Authors. Published by American Chemical Society.)
Databáze:	MEDLINE
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