Degree: Doctor

Affiliation(s):

CIQUP - FCUP

Bio

Ana Luísa R. Silva (ALRS) completed her PhD in the Faculty of Sciences of the University of Porto (2015), on Molecular Thermochemistry and Calorimetry, with a thesis focused on the energetic vs structural study of 1,3-azoles, using experimental and computational approaches. ALRS is a contracted researcher at FCUP and lecturer of some courses in Chemistry for MSc and BSc degrees, being a member of the Molecular Thermodynamics for Sustainability Group at the Research Centre in Chemistry of the University of Porto (CIQUP) and the Institute of Molecular Sciences (IMS). Currently, ALRS is working on the Energetic and Structural Characterization of Biomass Key Components, having published so far 33 articles in specialized peer-review international journals (1st author in 27). She presented several poster communications and oral presentations at international and national conferences. ALRS has performed peer review evaluations for several manuscripts in international specialized journals and has been supervising 1 PhD student, supervised 9 BSc students, 1 MSc student, and 5 undergraduate/graduated students under the Extracurricular Internship Program at FCUP. ALRS has been involved in different workshops and summer schools (the Junior University of Porto; workshop-School of Chemistry and Biochemistry; LabWeek-Week with Chemistry; "Mostra" of the University of Porto; Open Days of FCUP).


Research interests: Molecular energetics; calorimetry; computational chemistry; phase transitions studies; thermodynamic properties of heterocycles; predictive-schemes of energy-structure for azoles; conformational analysis and tautomeric studies; H-bond interactions; relative thermodynamic stability of heterocyclic compounds; thermochemistry of energetic materials; energetic characterization of biomass-derived compounds.

Projects
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Publications
Showing 5 latest publications. Total publications: 36
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1. Mediterranean Conference on Calorimetry and Thermal Analysis (MEDICTA) 2023 Preface, da Silva, MDMCR Silva, ALR in JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2024, ISSN: 1388-6150, 
Editorial Material,  Indexed in: wos  DOI: 10.1007/s10973-024-13532-7 P-017-59N
2. Thermodynamic study on the relative stability of 2-amino-1,3,4-thiadiazole and two alkyl-substituted aminothiadiazoles, Lima, ACMO; Silva, ALR Gonçalves, JM da Silva, MDMCR in JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2024, ISSN: 1388-6150, 
Article in Press,  Indexed in: crossref, scopus, unpaywall, wos  DOI: 10.1007/s10973-024-13498-6 P-017-53B
Abstract A thermochemical study of 2-amino-1,3,4-thiadiazole, 2-amino-5-methyl-1,3,4-thiadiazole and 2-amino-5-ethyl-1,3,4-thiadiazole has been performed, aiming to establish possible correlations between energetic properties and structural characteristics of these compounds, as well as to assess to their thermodynamic stability. Calorimetric techniques (rotating bomb combustion calorimetry and Calvet microcalorimetry) complemented with a mass loss effusion method and computational calculations were used to determine the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, of the three thiadiazole derivatives. Theoretical calculations at the G3(MP2)//B3LYP level of theory were also performed to obtain the enthalpies of hypothetical reactions in the gaseous phase, as well as to calculate the gas-phase enthalpy of formation for the three thiadiazoles. From the two sets of results, it is possible to make a comparison between the experimental and computational values of the gas-phase enthalpy of formation. The standard Gibbs energies of formation in the crystalline and gaseous phases were also calculated, in order to evaluate the relative thermodynamic stability of the compounds. Additionally, a tautomeric analysis of the structure of each compound was performed, resulting in the establishment of a relationship between energy versus structure of the respective tautomeric forms.
3. Thermochemical study of the antioxidant activity of some hydroxycoumarins, Silva, ALR Lima, ACMO; Matos, MAR; Morais, VMF in JOURNAL OF CHEMICAL THERMODYNAMICS, 2023, ISSN: 0021-9614,  Volume: 180, 
Article,  Indexed in: crossref, scopus, wos  DOI: 10.1016/j.jct.2023.107006 P-00X-TSX
Abstract This work reports a combined thermochemical experimental and computational study on 6-hydroxycoumarin. The standard (p degrees = 0.1 MPa) molar enthalpy of formation in the condensed state of this compound was derived from the standard molar energy of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. Calvet microcalorimetry was used to derive the standard molar enthalpy of sublimation. By combining these values, the standard molar enthalpy of formation in the gaseous phase, at T = 298.15 K,-(339.8 +/- 2.4) kJ.mol-1 was derived.Accurate quantum chemical calculations at the composite G3 and at the DLPNO-CCSD(T) levels of theory have also been conducted in order to characterize the energetics of all the hydroxycoumarins studied and their rad-icalar related species, allowing us to further support our experimental measurements and to adequately quantify and rationalize the antioxidant activity of these systems.
4. Thermodynamic properties of benzotriazole derivatives: An experimental and computational study, Silva, ALR Lima, ACMO; da Silva, MDMCR in JOURNAL OF CHEMICAL THERMODYNAMICS, 2023, ISSN: 0021-9614,  Volume: 186, 
Article,  Indexed in: crossref, scopus, wos  DOI: 10.1016/j.jct.2023.107140 P-00Y-Z6Q
Abstract A thermochemical study of 5-methyl-1H-benzotriazole and 5,6-dimethyl-1H-benzotriazole was carried out experimentally using calorimetric techniques and an effusion method. Parallel to that, a computational methodology was also applied. The massic energies of combustion and the enthalpies of sublimation were determined from static bomb combustion calorimetry and Knudsen mass-loss effusion method and/or high-temperature Calvet microcalorimetry, respectively. From these experimental data, the standard molar enthalpies of formation of the two benzotriazoles in the gaseous phase were derived. Additionally, the gas-phase enthalpies of formation of these benzotriazoles and other two methylated derivatives were calculated using the G3(MP2)// B3LYP level of theory. The data obtained allowed the study of the energetic effects associated with the presence of a methyl group in the benzotriazole structure and their comparison with identical effects in homocyclic molecules, namely benzene and naphthalene. The Gibbs energies of formation of the compounds in the crystalline and gaseous phases were also determined to assess their thermodynamic stability.
5. Inside Cover: On the Enthalpy of Formation and Enthalpy of Sublimation of Dihydroxylammonium 5,5′‐bitetrazole‐1,1′‐dioxide (TKX‐50) (Prop., Explos., Pyrotech. 7/2023), Silva, ALR Almeida, ARRP; Ribeiro da Silva, MDMC; Reinhardt, J; Klapötke, TM in Propellants, Explosives, Pyrotechnics, 2023, ISSN: 0721-3115,  Volume: 48, 
Article,  Indexed in: crossref, unpaywall  DOI: 10.1002/prep.202380702 P-00Z-0PN