78044 20200108100347.0 doi 10.1080/1536383X.2017.1419341 sideral 104514 ART-2018-104514 eng Chamorro-Posada, Pedro Molecular dynamics simulations of nanosheets of polymeric carbon nitride and comparison with experimental observations 2018 Access copy available to the general public Unrestricted A computational study of the properties of polymeric carbon nitride using molecular dynamics is presented. The analysis of ideal infinite-extent sheets permits to evaluate the effect of temperature on the network of hydrogen bonds responsible for the linkage of the material. The weakening of this binding mechanism at sufficiently high temperatures, together with the inter-layer interactions characteristic of this type of 2D materials, is shown to determine the conformation properties of polymeric carbon nitride at the nanoscale. The results obtained from the simulation of finite samples in the canonical ensemble at varying temperatures are consistent with those from the characterization of our experimentally synthesized samples. Hydrogen bonding between adjacent polymer ribbons leads this process and is the cause of the typical crumpled structure of this material. info:eu-repo/grantAgreement/ES/MINECO/TEC2015-69665-R info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 1.411 2018 MATERIALS SCIENCE, MULTIDISCIPLINARY 219 / 293 = 0.747 2018 Q3 T3 NANOSCIENCE & NANOTECHNOLOGY 80 / 94 = 0.851 2018 Q4 T3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 29 / 36 = 0.806 2018 Q4 T3 CHEMISTRY, PHYSICAL 121 / 148 = 0.818 2018 Q4 T3 0.34 2018 Atomic and Molecular Physics, and Optics 2018 Q2 Materials Science (miscellaneous) 2018 Q2 Physical and Theoretical Chemistry 2018 Q2 Organic Chemistry 2018 Q2 Nanoscience and Nanotechnology 2018 Q2 info:eu-repo/semantics/article info:eu-repo/semantics/submittedVersion (orcid)0000-0003-2713-2786 Martín-Ramos, Pablo Universidad de Zaragoza Sánchez-Arévalo, Francisco M. Dante, Roberto C. 5011 500 Universidad de Zaragoza Dpto. CC.Agrar.y Medio Natural Area Ingeniería Agroforestal 26, 3 (2018), 137-144 Fuller. Nanotub. Carbon Nanostruct. FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES 1536-383X 664520 http://zaguan.unizar.es/record/78044/files/texto_completo.pdf Preprint 68478 http://zaguan.unizar.es/record/78044/files/texto_completo.jpg?subformat=icon icon Preprint oai:zaguan.unizar.es:78044 articulos driver 2020-01-08-09:31:01 ARTICLE