Theoretical study of dichalcogenides as building blocks for ecient self-healing materials

• Autores: Mikel Irigoyen Urtasun
• Directores de la Tesis: Jon Mattin Machain Beraza (dir. tes.), Fernando Ruipérez Cillán (dir. tes.)
• Lectura: En la Universidad del País Vasco - Euskal Herriko Unibertsitatea ( España ) en 2021
• Idioma: inglés
• Títulos paralelos:
  • Dikalkogenuroetan Oinarritutako Material Autokonpongarri Eraginkorren Azterketa Teorikoa
• Tribunal Calificador de la Tesis: José Javier López Pestaña (presid.), Jordi Poater Teixidor (secret.), Cristina Trujillo Valle (voc.)
• Programa de doctorado: Programa de Doctorado en Química Teórica y Modelización Computacional/Theoretical Chemistry and Computational Modelling por la Universidad Autónoma de Madrid; la Universidad Complutense de Madrid; la Universidad de Barcelona; la Universidad de Cantabria; la Universidad de Extremadura; la Universidad de las Illes Balears; la Universidad de Murcia; la Universidad de Oviedo; la Universidad de Sevilla; la Universidad de Vigo; la Universidad del País Vasco/Euskal Herriko Unibertsitatea; la Universidad Jaume I de Castellón y la Universitat de València (Estudi General)
• Materias:
  • Química
• Enlaces
  • Tesis en acceso abierto en: ADDI
• Resumen

  • In this thesis, the self-healing properties of a great variety of dichalcogenide-basedmaterials including homonuclear S-S and Se-Se, and heteronuclear S-Se bonds, have beenstudied. In order to do so, both ab initio calculations and molecular dynamics simulationshave been combined, following a theoretical protocol established previously in our researchgroup. We have been able to estimate the theoretical self-healing capacity of the systemsstudied, that will be directly proportional to and , and inversely proportional to G .We conclude that, in general, the PD-SeSe derivatives show the best theoretical self-healingcapacities. In conclusion, we have shown which are the main theoretical factors that governthe self-healing process in dichalcogenide materials, and we have refined a theoreticalprotocol that is able to explain the observed experimental self-healing capacities. // In this thesis, the self-healing properties of a great variety of dichalcogenide-basedmaterials including homonuclear S-S and Se-Se, and heteronuclear S-Se bonds, have beenstudied. In order to do so, both ab initio calculations and molecular dynamics simulationshave been combined, following a theoretical protocol established previously in our researchgroup. We have been able to estimate the theoretical self-healing capacity of the systemsstudied, that will be directly proportional to and , and inversely proportional to G .We conclude that, in general, the PD-SeSe derivatives show the best theoretical self-healingcapacities. In conclusion, we have shown which are the main theoretical factors that governthe self-healing process in dichalcogenide materials, and we have refined a theoreticalprotocol that is able to explain the observed experimental self-healing capacities.