000078044 001__ 78044
000078044 005__ 20200108100347.0
000078044 0247_ $$2doi$$a10.1080/1536383X.2017.1419341
000078044 0248_ $$2sideral$$a104514
000078044 037__ $$aART-2018-104514
000078044 041__ $$aeng
000078044 100__ $$aChamorro-Posada, Pedro
000078044 245__ $$aMolecular dynamics simulations of nanosheets of polymeric carbon nitride and comparison with experimental observations
000078044 260__ $$c2018
000078044 5060_ $$aAccess copy available to the general public$$fUnrestricted
000078044 5203_ $$aA 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.
000078044 536__ $$9info:eu-repo/grantAgreement/ES/MINECO/TEC2015-69665-R
000078044 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000078044 590__ $$a1.411$$b2018
000078044 591__ $$aMATERIALS SCIENCE, MULTIDISCIPLINARY$$b219 / 293 = 0.747$$c2018$$dQ3$$eT3
000078044 591__ $$aNANOSCIENCE & NANOTECHNOLOGY$$b80 / 94 = 0.851$$c2018$$dQ4$$eT3
000078044 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b29 / 36 = 0.806$$c2018$$dQ4$$eT3
000078044 591__ $$aCHEMISTRY, PHYSICAL$$b121 / 148 = 0.818$$c2018$$dQ4$$eT3
000078044 592__ $$a0.34$$b2018
000078044 593__ $$aAtomic and Molecular Physics, and Optics$$c2018$$dQ2
000078044 593__ $$aMaterials Science (miscellaneous)$$c2018$$dQ2
000078044 593__ $$aPhysical and Theoretical Chemistry$$c2018$$dQ2
000078044 593__ $$aOrganic Chemistry$$c2018$$dQ2
000078044 593__ $$aNanoscience and Nanotechnology$$c2018$$dQ2
000078044 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/submittedVersion
000078044 700__ $$0(orcid)0000-0003-2713-2786$$aMartín-Ramos, Pablo$$uUniversidad de Zaragoza
000078044 700__ $$aSánchez-Arévalo, Francisco M.
000078044 700__ $$aDante, Roberto C.
000078044 7102_ $$15011$$2500$$aUniversidad de Zaragoza$$bDpto. CC.Agrar.y Medio Natural$$cArea Ingeniería Agroforestal
000078044 773__ $$g26, 3 (2018), 137-144$$pFuller. Nanotub. Carbon Nanostruct.$$tFULLERENES NANOTUBES AND CARBON NANOSTRUCTURES$$x1536-383X
000078044 8564_ $$s664520$$uhttps://zaguan.unizar.es/record/78044/files/texto_completo.pdf$$yPreprint
000078044 8564_ $$s68478$$uhttps://zaguan.unizar.es/record/78044/files/texto_completo.jpg?subformat=icon$$xicon$$yPreprint
000078044 909CO $$ooai:zaguan.unizar.es:78044$$particulos$$pdriver
000078044 951__ $$a2020-01-08-09:31:01
000078044 980__ $$aARTICLE