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oai:riubu.ubu.es:10259/55412024-07-24T11:47:30Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477

Insights into carbon nanotubes and fullerenes in molten alkali carbonates Gutiérrez Vega, Alberto Garroni, Sebastiano Souentie, Stamatios Cuesta López, Santiago Yakoumis, Iakovos Aparicio Martínez, Santiago Layers Solvation Ions Carbon nanotubes Cations Química física Chemistry, Physical and theoretical The properties of single-walled carbon nanotubes and carbon fullerenes in molten alkali carbonates (MACs) were studied as a function of the considered nanomaterial and the ions into the molten salt using classical molecular dynamics simulations. The adsorption and confinement in carbon nanotubes is developed by efficient interaction of carbonate ions in the inner and outer walls of the nanotubes whereas alkali cations do not show a remarkable interaction with the nanomaterial. Analogous solvation mechanisms are inferred for carbon fullerenes with large disruption of the liquid structuring of MAC at high fullerene concentrations. The solvation ability of the studied lithium–sodium–potassium carbonate eutectic mixture for both types of nanomaterials is essential for considering this fluid in the development of composite materials for advanced technological applications. European Union H2020- MSCA-RISE-2016-CO2MPRISE-734873 2020-11-04T12:55:55Z 2020-11-04T12:55:55Z 2019-04 info:eu-repo/semantics/article info:eu-repo/semantics/submittedVersion 1932-7447 http://hdl.handle.net/10259/5541 10.1021/acs.jpcc.9b00855 1932-7455 eng The Journal of Physical Chemistry C. 2020, V. 123, n. 15, p. 9909–9918 https://doi.org/10.1021/acs.jpcc.9b00855 info:eu-repo/grantAgreement/EC/H2020/MSCA-RISE-2016-CO2MPRISE-734873 info:eu-repo/semantics/openAccess application/pdf American Chemical Society https://riubu.ubu.es/bitstream/10259/5541/3/Gutierrez-jpcc_2019.pdf.jpg Hispana TEXT http://rightsstatements.org/vocab/CNE/1.0/ RIUBU. Repositorio Institucional de la Universidad de Burgos http://hdl.handle.net/10259/5541