2026-05-31T15:29:14Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/56782024-07-25T07:20:07Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477

Maritsa, Loukia 792 500 Martel Martín, Sonia 790 500 0000-0001-9080-0877 Barros García, Rocío 787 500 0000-0002-0392-8504 Bol Arreba, Alfredo 70 500 0000-0003-4641-4826 Aparicio Martínez, Santiago 30 500 0000-0001-9996-2426 2021-04-06T08:32:46Z 2021-04-06T08:32:46Z 2021-06 0167-7322 http://hdl.handle.net/10259/5678 10.1016/j.molliq.2021.115881 A theoretical study considering Density Functional Theory and classical Molecular Dynamics simulations is reported on the study of the behavior of model poly-α-olefins base oils interacting with 2D MoS2 monolayers. 2D materials offer a promising route to enhance anti wear and friction reduction. Among them, MoS2 show a set of specially favorable properties. The objective of the present work is to develop a nanoscopic characterization to show the roots of the use of 2D MoS2 monolayers as additives that reduce friction and wear with respect to plain lubricants. Three different types of hydrocarbons are considered, including the most relevant features of these oils: linear, star-like and branched compounds. The reported results show a large affinity of the three compounds for the monolayer surface, leading to very efficient adsorption guided by van der Waals interactions as well as by certain charge transfer toward the hydrocarbon. The development of adsorbed layers on the surface leads to changes in the base oil properties although being concentrated in a region close to the monolayer, with lower effects at larger distances. The presence of hydrocarbons with very different geometries hinders highly ordered molecular packing beyond the layer in direct contact with the surface. Nevertheless, the rearrangements on top of the MoS2 surface will lead to large changes in the base oil behavior for lubrication purposes, enhancing tribological and anti-wear properties of MoS2 nanosheet additivated poly-α-olefins base oils. European Union (H2020-MSCA-ITN-2016-SOLUTION-GA-721642 project) application/pdf eng Elsevier Journal of Molecular Liquids. 2021, V. 332, 115881 https://doi.org/10.1016/j.molliq.2021.115881 info:eu-repo/grantAgreement/EC/H2020/721642 Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Molybdenum disulfide 2D materials Liquid lubrication olefin lubricants Molecular modelling Química física Física Chemistry, Physical and theoretical Physics Additivation of MoS2 nanosheets to synthetic poly-alpha-olefins base oils: A theoretical study of nanolubrication info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Journal of Molecular Liquids 332 115881 TEXT Maritsa-jml_2021.pdf.txt Maritsa-jml_2021.pdf.txt Extracted text text/plain 48866 https://riubu.ubu.es/bitstream/10259/5678/5/Maritsa-jml_2021.pdf.txt 3ad71188a30c4e3f5ffb2de7246b84ae MD5 5 THUMBNAIL Maritsa-jml_2021.pdf.jpg Maritsa-jml_2021.pdf.jpg IM Thumbnail image/jpeg 4544 https://riubu.ubu.es/bitstream/10259/5678/4/Maritsa-jml_2021.pdf.jpg 25073b756369398bd0b69e757af64256 MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/5678/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 805 https://riubu.ubu.es/bitstream/10259/5678/2/license_rdf 4460e5956bc1d1639be9ae6146a50347 MD5 2 ORIGINAL Maritsa-jml_2021.pdf Maritsa-jml_2021.pdf application/pdf 2176295 https://riubu.ubu.es/bitstream/10259/5678/1/Maritsa-jml_2021.pdf 8b585a1197f44fc16400a1b9a343d5c0 MD5 1 10259/5678 oai:riubu.ubu.es:10259/5678 2024-07-25 09:20:07.789 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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