{"id":{"repo_id":"cagliari","oai_identifier":"oai:iris.unica.it:11584/266565"},"canonical_url":"https://search.dev.ndltd.org/etd/cagliari/oai:iris.unica.it:11584/266565","repository":{"repo_id":"cagliari","name":"Università di Cagliari","base_url":"https://iris.unica.it/oai/request"},"display":{"title":"Thermodynamical, structural, and dynamical characterization of solvent mixtures of technological interest: experimental and computational studies","abstract":"N-methyl-2-pyrrolidone(NMP) and ionic liquids(ILs)are solvents with “green” characteristics, such as low volatility and low toxicity. They can be used as a valid alternative to the common organic solvents with a high environmental, health and safety impact. The aim of my research was to investigate their thermodynamical, structural, and dynamical properties, both in the neat state and in mixture, by using a combined approach of different experimental techniques together with computational ones. In PAPER I, the structural effect of water on NMP over the whole concentration range were studied by using molecular) dynamics (MD) simulations, wide angle X ray scattering experiments, and density measurements. The reason of why a density maximum is observed experimentally is explained. As an extension of the previous study we further investigated NMP Water mixtures by a combined use of NMR spectroscopy, calorimetric measurements, and puckering analysis of MD simulations (PAPER II).These results provided additional information on the structural and dynamics changes of NMP taking place upon dilution. In PAPER III and IV the results of volumetric and calorimetric measurements concerning some alkylammonium nitrate (XAN) ionic liquids + NMP and ethylammonium,alkanoate,(EAX),ionic,liquids + Water, binary mixtures are reported. Negative VE and HE values were obtained for all of the investigated systems in PAPER III and IV, indicating the presence of strong XAN + NMP and EAX + Water interactions.","abstract_html":"N-methyl-2-pyrrolidone(NMP) and ionic liquids(ILs)are solvents with “green” characteristics, such as low volatility and low toxicity. They can be used as a valid alternative to the common organic solvents with a high environmental, health and safety impact. The aim of my research was to investigate their thermodynamical, structural, and dynamical properties, both in the neat state and in mixture, by using a combined approach of different experimental techniques together with computational ones. In PAPER I, the structural effect of water on NMP over the whole concentration range were studied by using molecular) dynamics (MD) simulations, wide angle X ray scattering experiments, and density measurements. The reason of why a density maximum is observed experimentally is explained. As an extension of the previous study we further investigated NMP Water mixtures by a combined use of NMR spectroscopy, calorimetric measurements, and puckering analysis of MD simulations (PAPER II).These results provided additional information on the structural and dynamics changes of NMP taking place upon dilution. In PAPER III and IV the results of volumetric and calorimetric measurements concerning some alkylammonium nitrate (XAN) ionic liquids + NMP and ethylammonium,alkanoate,(EAX),ionic,liquids + Water, binary mixtures are reported. Negative VE and HE values were obtained for all of the investigated systems in PAPER III and IV, indicating the presence of strong XAN + NMP and EAX + Water interactions.","abstract_has_math":false,"creators":["USULA, MARIANNA"],"institution":"Università degli Studi di Cagliari","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-03-13","date_published":"2015-03-13","updated_at":"2026-07-24T01:30:05Z","subjects":["MD simulations","NMR","calorimetry","density","ionic liquids","Settore CHIM/02 - Chimica Fisica"],"languages":["eng"],"rights":["info:eu-repo/semantics/openAccess","license:Non specificato"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/11584/266565","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["USULA, MARIANNA"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-03-13"]},{"key":"dc:publisher","label":"Institution","values":["Università degli Studi di Cagliari"]},{"key":"dc:relation","label":"Dc Relation","values":["numberofpages:155"]},{"key":"dc:type","label":"Dc Type","values":["info:eu-repo/semantics/doctoralThesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["MD simulations","NMR","calorimetry","density","ionic liquids","Settore CHIM/02 - Chimica Fisica"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["info:eu-repo/semantics/openAccess","license:Non specificato"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/11584/266565"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["N-methyl-2-pyrrolidone(NMP) and ionic liquids(ILs)are solvents with “green” characteristics, such as low volatility and low toxicity. They can be used as a valid alternative to the common organic solvents with a high environmental, health and safety impact. The aim of my research was to investigate their thermodynamical, structural, and dynamical properties, both in the neat state and in mixture, by using a combined approach of different experimental techniques together with computational ones. In PAPER I, the structural effect of water on NMP over the whole concentration range were studied by using molecular) dynamics (MD) simulations, wide angle X ray scattering experiments, and density measurements. The reason of why a density maximum is observed experimentally is explained. As an extension of the previous study we further investigated NMP Water mixtures by a combined use of NMR spectroscopy, calorimetric measurements, and puckering analysis of MD simulations (PAPER II).These results provided additional information on the structural and dynamics changes of NMP taking place upon dilution. In PAPER III and IV the results of volumetric and calorimetric measurements concerning some alkylammonium nitrate (XAN) ionic liquids + NMP and ethylammonium,alkanoate,(EAX),ionic,liquids + Water, binary mixtures are reported. Negative VE and HE values were obtained for all of the investigated systems in PAPER III and IV, indicating the presence of strong XAN + NMP and EAX + Water interactions."]},{"key":"dc:title","label":"Title","values":["Thermodynamical, structural, and dynamical characterization of solvent mixtures of technological interest: experimental and computational studies"]}]}],"canonical_facts":{"dc:creator":["USULA, MARIANNA"],"dc:date":["2015-03-13"],"dc:description":["N-methyl-2-pyrrolidone(NMP) and ionic liquids(ILs)are solvents with “green” characteristics, such as low volatility and low toxicity. They can be used as a valid alternative to the common organic solvents with a high environmental, health and safety impact. The aim of my research was to investigate their thermodynamical, structural, and dynamical properties, both in the neat state and in mixture, by using a combined approach of different experimental techniques together with computational ones. In PAPER I, the structural effect of water on NMP over the whole concentration range were studied by using molecular) dynamics (MD) simulations, wide angle X ray scattering experiments, and density measurements. The reason of why a density maximum is observed experimentally is explained. As an extension of the previous study we further investigated NMP Water mixtures by a combined use of NMR spectroscopy, calorimetric measurements, and puckering analysis of MD simulations (PAPER II).These results provided additional information on the structural and dynamics changes of NMP taking place upon dilution. In PAPER III and IV the results of volumetric and calorimetric measurements concerning some alkylammonium nitrate (XAN) ionic liquids + NMP and ethylammonium,alkanoate,(EAX),ionic,liquids + Water, binary mixtures are reported. Negative VE and HE values were obtained for all of the investigated systems in PAPER III and IV, indicating the presence of strong XAN + NMP and EAX + Water interactions."],"dc:identifier":["http://hdl.handle.net/11584/266565"],"dc:language":["eng"],"dc:publisher":["Università degli Studi di Cagliari"],"dc:relation":["numberofpages:155"],"dc:rights":["info:eu-repo/semantics/openAccess","license:Non specificato"],"dc:subject":["MD simulations","NMR","calorimetry","density","ionic liquids","Settore CHIM/02 - Chimica Fisica"],"dc:title":["Thermodynamical, structural, and dynamical characterization of solvent mixtures of technological interest: experimental and computational studies"],"dc:type":["info:eu-repo/semantics/doctoralThesis"]},"updated_at":"2026-07-24T01:30:05Z"}