Degree: Doctor

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CIQUP_FCUP

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Ana Almeida (ARRPA) currently holds a contracted researcher position at the Faculty of Sciences of the University of Porto (FCUP) within the Chemistry and Biochemistry Department (DQB). She is a member of the Institute of Molecular Sciences (IMS) and the Molecular Thermodynamics for Sustainability Group at CIQUP. She earned her bachelor's degree in Biochemistry in 2001, followed by MSc degree in 2004 and PhD in Chemistry in 2013, all from the University of Porto. Her doctoral work was approved with distinction. Following her master's studies, ARRPA gets on a scientific career, starting as a researcher/monitor at the School of Biotechnology of the Portuguese Catholic University in 2005. Subsequently, from 2009 to 2013, she undertook research assignments integral to her doctoral thesis and in 2014, she secured a post-doctoral grant. Since 2019, ARRPA has been supervising various scientific research activities aligned with internships, bachelor’s projects, master's dissertations, and a doctoral dissertation in Chemistry. Concurrently, she has been actively engaged in teaching both practical and theoretical classes across different levels and subjects within the Chemistry and Biochemistry curriculum at FCUP. ARRPA co-authored numerous scientific articles (40) published in international peer-reviewed journals, often serving as the first and/or corresponding author. She has also presented her research findings at several national and international scientific conferences (>50) and has actively participated in initiatives promoting scientific dissemination and education, including Open University Days, Science Fairs, and the School of Chemistry and Biochemistry of the Junior University. In addition to working on different national and international collaborations, she has served as a referee for peer-reviewed international journals and as a guest editor at an open access journal. Furthermore, she has also organized lectures and scientific conferences, as well as contributing to the DQB's security team and committee of researchers. ARRPA has been responsible for lab management tasks, including budgeting and acquiring supplies for lab procedures, as well as conducting instrument maintenance. With a keen focus on Physical Chemistry and Thermodynamics, her research activities span a wide range of topics, including volatility, solubility, phase transitions, intermolecular interactions, and thermodynamic stability of organic compounds. Her interests also involve developing user-friendly models to predict physical-chemical properties critical for assessing environmental pollutant mobility: vapor pressures, Gibbs energy of hydration, aqueous solubility, Henry constants and octanol-water partition coefficients.

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Publications
Showing 5 latest publications. Total publications: 40
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1. Thermochemical Research on Furfurylamine and 5-Methylfurfurylamine: Experimental and Computational Insights, Amaral, LMPF; Almeida, ARRP da Silva, MAVR in MOLECULES, 2024, ISSN: 1420-3049,  Volume: 29, 
Article,  Indexed in: crossref, scopus, unpaywall, wos  DOI: 10.3390/molecules29122729 P-010-JQF
Abstract The need to transition from fossil fuels to renewables arises from factors such as depletion, price fluctuations, and environmental considerations. Lignocellulosic biomass, being abundant, and quickly renewable, and not interfering with food supplies, offers a standout alternative for chemical production. This paper explores the energetic characteristics of two derivatives of furfural-a versatile chemical obtained from biomass with great potential for commercial sustainable chemical and fuel production. The standard (p degrees = 0.1 MPa) molar enthalpies of formation of the liquids furfurylamine and 5-methylfurfurylamine were derived from the standard molar energies of combustion, determined in oxygen and at T = 298.15 K, by static bomb combustion calorimetry. Their standard molar enthalpies of vaporization were also determined at the same temperature using high-temperature Calvet microcalorimetry. By combining these data, the gas-phase enthalpies of formation at T = 298.15 K were calculated as -(43.5 +/- 1.4) kJmol-1 for furfurylamine, and -(81.2 +/- 1.7) kJmol-1 for 5-methylfurfurylamine. Furthermore, a theoretical analysis using G3 level calculations was performed, comparing the calculated enthalpies of formation with the experimental values to validate both results. This method has been successfully applied to similar molecules. The discussion looks into substituent effects in terms of stability and compares them with similar compounds.
2. Phase transitions properties of N,N-dimethyl-4nitroaniline, Pinheiro B.D.A.; Almeida A.R.R.P. Monte M.J.S. in U.Porto Journal of Engineering, 2023, ISSN: 2183-6493,  Volume: 9, 
Article,  Indexed in: crossref, scopus, unpaywall  DOI: 10.24840/2183-6493_009-005_002176 P-00Z-EDZ
Abstract The present work reports an experimental study aiming to determine several thermodynamic properties of fusion and sublimation of the chromophore N,Ndimethyl-4-nitroaniline. This compound is commonly used as a reference in studies focused on the non-linear optical (NLO) characteristics of chromophores. Using the Knudsen mass-loss effusion method, the vapor pressures of the crystalline phase of N,N-dimethyl-4-nitroaniline were measured over the temperature range between 341.1 K and 363.5 K. The standard molar enthalpy, entropy, and Gibbs energy of sublimation were calculated from the experimental results, at 298.15 K, and compared with those given in the literature. Differential scanning calorimetry was used to determine the temperature and enthalpy of fusion, as well as the isobaric heat capacities of the crystalline compound under study. Additionally, the enthalpic and entropic contributions to N,N-dimethyl-4-nitroaniline’s volatility were assessed, and it was determined that is greatly conditioned by enthalpic factors.
3. Phase Transitions Equilibria of Five Dichlorinated Substituted Benzenes, Almeida, ARRP Pinheiro, BDA; Monte, MJS in MOLECULES, 2023, Volume: 28, 
Article,  Indexed in: crossref, scopus, wos  DOI: 10.3390/molecules28041590 P-00X-ZP8
Abstract This work reports an experimental study aiming to determine the thermodynamic properties of five chlorinated compounds with environmental impact. The vapor pressures of the crystalline phases of three isomers of dichlorobenzoic acid (2,4-, 2,5-, and 2,6-) and 2,6-dichlorobenzonitrile were measured at several temperatures using the Knudsen effusion technique. Another technique (a static method based on capacitance diaphragm manometers) allowed the measurement of the vapor pressures of both the crystalline and liquid phases of 2,4-dichlorobenzonitrile between 303.0 and 380.0 K. This latter technique also enabled the measurement of sublimation vapor pressures of 2,6-dichlorobenzonitrile over a larger range interval of temperatures, T = 328.7 and 391.8 K. The standard molar enthalpy, entropy, and Gibbs energy of sublimation (for all the compounds studied) and vaporization (for 2,4-dichlorobenzonitrile) were derived, at reference temperatures, from the experimental vapor pressure results. The temperatures and enthalpies of fusion and the isobaric heat capacities of the five crystalline-substituted benzenes were determined using differential scanning calorimetry. The contributions of the three substituents (-COOH, -CN, and -Cl) to the sublimation thermodynamic properties of the compounds studied were discussed.
4. Thermodynamic Stability of Fenclorim and Clopyralid, Almeida, ARRP Pinheiro, BDA; Ferreira, AIMCL Monte, MJS in MOLECULES, 2022, Volume: 27, 
Article,  Indexed in: crossref, scopus, wos  DOI: 10.3390/molecules27010039 P-00V-ZJW
Abstract The present work reports an experimental thermodynamic study of two nitrogen heterocyclic organic compounds, fenclorim and clopyralid, that have been used as herbicides. The sublimation vapor pressures of fenclorim (4,6-dichloro-2-phenylpyrimidine) and of clopyralid (3,6-dichloro-2-pyridinecarboxylic acid) were measured, at different temperatures, using a Knudsen mass-loss effusion technique. The vapor pressures of both crystalline and liquid (including supercooled liquid) phases of fenclorim were also determined using a static method based on capacitance diaphragm manometers. The experimental results enabled accurate determination of the standard molar enthalpies, entropies and Gibbs energies of sublimation for both compounds and of vaporization for fenclorim, allowing a phase diagram representation of the (p,T) results, in the neighborhood of the triple point of this compound. The temperatures and molar enthalpies of fusion of the two compounds studied were determined using differential scanning calorimetry. The standard isobaric molar heat capacities of the two crystalline compounds were determined at 298.15 K, using drop calorimetry. The gas phase thermodynamic properties of the two compounds were estimated through ab initio calculations, at the G3(MP2)//B3LYP level, and their thermodynamic stability was evaluated in the gaseous and crystalline phases, considering the calculated values of the standard Gibbs energies of formation, at 298.15 K. All these data, together with other physical and chemical properties, will be useful to predict the mobility and environmental distribution of these two compounds.
5. Study on the volatility of four benzaldehydes, Almeida, ARRP Pinheiro, BDA; Ferreira, AIMCL Monte, MJS in THERMOCHIMICA ACTA, 2022, ISSN: 0040-6031,  Volume: 717, 
Article,  Indexed in: crossref, scopus, wos  DOI: 10.1016/j.tca.2022.179357 P-00X-9QG
Abstract This work reports the experimental determination of relevant thermodynamic properties of four benzaldehydes. The vapor pressures of both crystalline and liquid phases (including supercooled liquid) of syringaldehyde, 3,4,5-trimethoxybenzaldehyde, 4-(dimethylamino)benzaldehyde and of the liquid phase of veratraldehyde were determined using a static method based on capacitance diaphragm manometers. Additionally, the sublimation vapor pressures of the four compounds were also determined at different temperatures, using the Knudsen mass -loss effusion method. The experimental results allowed accurate determination of the standard molar enthalpies, entropies and Gibbs energies of sublimation and of vaporization for the benzaldehydes studied, at reference temperatures, allowing phase diagram representations of the (p,T) results, in the neighborhood of the triple point of the four compounds. Their temperatures and molar enthalpies of fusion were determined using differential scanning calorimetry and were compared with the ones obtained indirectly through vapor pressure measure-ments. Using high-precision drop calorimetry, the standard isobaric molar heat capacities of the four crystalline benzaldehydes were determined at 298.15 K. The enthalpy of the intermolecular hydrogen bond O-H...O in the crystalline phase of syringaldehyde was estimated.