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Introduction
Skills and Expertise
Publications
Publications (40)
Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coars...
A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism,...
This work describes the main advances carried out in the field of corrosion protection using layered double hydroxides (LDH), both as additive/pigment-based systems in organic coatings and as conversion films/pre-treatments. In the context of the research topic “Celebrating 20 years of CICECO”, the main works reported herein are based on SECOP’s gr...
The large amount of corrosion inhibition efficiencies in literature, calls for a more efficient way to organize, access and compare this information. The CORDATA open data management application (https://datacor.shinyapps.io/cordata/) can help select appropriate corrosion inhibitors for application specific challenges.
The structure and composition of a zinc‑aluminum layered double hydroxide (Zn2Al LDH) with the intercalated 2-mercaptobenzothiazole corrosion inhibitor (a.k.a. benzo[d]thiazole-2-thiol) are interpreted by means of atomistic molecular dynamics (MD) simulations. The results concerning the proportion of intercalated 2-mercaptobenzothiazole and water s...
This work describes the synthesis and characterization of Zn‐Al and Mg‐Al layered double hydroxides (LDHs) intercalated with hexacyanoferrate. X‐ray diffraction, infrared spectroscopy and scanning electron microscopy indicated a successful intercalation of hexacyanoferrate in the sub‐micrometer sized platelate‐like particles. The release studies of...
Organic corrosion inhibitors are playing a crucial role to substitute traditional protective technologies, which have acute toxicity problems associated. However, why some organic compounds inhibit corrosion and others do not, is still not well understood. Therefore, we tested different machine learning (ML) methods to distinguish efficient corrosi...
It is presented a straightforward procedure based on the CLAYFF force field to perform molecular dynamics (MD) computer simulations with the GROMACS open source package of layered double hydroxide (LDH) materials with different intercalated anions. This procedure enables running very long simulations of systems where all atomic positions are allowe...
It is critical for the aeronautical industry that the next generation of smart coatings allows the early detection and continuous monitoring of corrosion. Once corrosion is detected, preventive actions can be taken in order to mitigate its costs. Our strategy relies on functional coatings capable of detecting metallic corrosion early on. After appr...
![Figure 2. Representation of the supercells of the 75 % [27]...](profile/Tiago-Galvao-2/publication/323161843/figure/fig1/AS:699781898838019@1543852414716/Representation-of-the-supercells-of-the-75-27-hydroxylated-aluminum-terminated_Q320.jpg)
The compatibility between nanocontainers and coating formulations is perhaps the last frontier in the quest for functional coatings. Sensing coatings for early metallic corrosion detection is an urgently needed technology by aeronautical companies to mitigate the costs of corrosion through continuous monitoring. In this work, we revisit phenolphtha...
Due to their unique electronic and optical features, gold nanoparticles (AuNP) have received a great deal of attention for application in different fields such as catalysis, electronics, and biomedicine. The large-volume manufacturing predicted for future decades and the inevitable release of these substances into the environment necessitated an as...
In this work we report the synthesis of different materials for immobilization of well-known pH indicators, to be used as additives in coatings for corrosion sensing: inorganic materials such as layered double hydroxides, silica nanocapsules and polymeric microcapsules (chitosan). The materials obtained were characterized by X-ray diffraction, Four...
Triazoles are well-known organic corrosion inhibitors of copper. 1H-1,2,3-Triazole and 1,2,4-triazole, two very simple molecules with the only difference being the positions of the nitrogen atoms in the triazole ring, were studied in this work as corrosion inhibitors of copper in 50 mM NaCl solution using a set of electrochemical and analytical tec...
Conversion films based on layered double hydroxides constitute an important and environmental friendly technology for the corrosion protection of aeronautical structures. Unfortunately, the morphology of LDH conversion films is still not well understood. In the present work, the structure and driving forces behind the morphology of zinc-aluminum LD...
In order to understand the chemical speciation of 2-mercaptobenzothiazole (MBT) corrosion inhibitor as a function of pH, the experimental electronic absorption spectra was compared with those calculated at the EOM-CCSD, TD-M06-2X and TD-B3LYP levels of theory for several different species that may result from MBT reactions in aqueous solution. The...
Zinc-aluminium layered double hydroxides with nitrate intercalated (Zn(n)Al-NO3, n = Zn/Al) is an intermediate material for the intercalation of different functional molecules used in a wide range of industrial applications. The synthesis of Zn(2)Al-NO3 was investigated considering the time and temperature of hydrothermal treatment. By examining th...
The standard (po = 0.1 MPa) molar energies of combustion, , for the crystalline 5-isopropylbarbituric and 2-thiobarbituric acids were determined, at the temperature of 298.15 K, by static bomb or rotating bomb combustion calorimetry, respectively. For 5-isopropylbarbituric acid, the standard molar enthalpy of sublimation, , at T = 298.15 K, was der...
In this work, a mathematical model is introduced that simultaneously solves the mass- and
energy balance of the fast pyrolysis process. For the yield calculation, the model uses starting values
obtained from the literature. The mass balance is matched by introducing polycyclic aromatic
hydrocarbon compounds, which are minimised by applying an optim...
Bio-oil produced from pyrolysis of cellulose biomass has attracted much attention in recent years as fuels substitution and its potential production of chemicals. Levoglucosan (1,6-anhydro-β-D-glucopyranose) is the major intermediate component in the pyrolysis of cellulose that controls char formation. Thermodynamic properties of levoglucosan are i...
The standard (p o = 0.1 MPa) molar enthalpy of formation of 6-propyl-2-thiouracil was derived from its standard molar energy of combustion, in oxygen, to yield CO2 (g), N2 (g) and H2SO4·115H2O (l), at T = 298.15 K, measured by rotating bomb combustion calorimetry. The vapor pressures as function of temperature were measured by the Knudsen effusion...
An enthalpic value for the N-methyl lactam/O-methyl lactim isomerization, in the gaseous phase, is reported in this work for the conversion between 2,4-dimethoxypyrimidine and 1,3-dimethyluracil. For this purpose the enthalpy of formation of 2,4-dimethoxypyrimidine, in the gaseous phase, was obtained experimentally combining results from combustion...
The self-association equilibrium constants, Kass, for the dimerization of some small oligothiophenes in acetone, acetonitrile and chloroform were measured by (1)H NMR spectroscopy. The gas phase interaction energies for some oligothiophene dimers were determined by computational quantum chemistry. The (1)H NMR results indicate that Kass generally i...
4(3H)-Pyrimidinone is observed in nature in equilibrium with other tautomeric forms, mimicking the tautomeric equilibrium in pyrimidine nucleobases. In this work, the enthalpy of formation, in the gaseous phase, of 4(3H)-pyrimidinone, was derived from the combination of the enthalpy of formation, in the crystalline phase, obtained by static bomb co...
The relationships among structural and thermodynamic properties of 2-, 3-, and 4-chlorobenzonitrile were investigated, in the present work, using several experimental techniques (Knudsen effusion, differential scanning calorimetry, and combustion calorimetry) and computational studies. The CN···Cl intermolecular interactions are weaker in 2-chlorob...
The standard (p
o = 0.1 MPa) molar enthalpies of formation, in the gaseous phase, of 2-, 3- and 4-bromobenzonitrile isomers were calculated from the combination of the following two parameters experimentally determined: the standard molar enthalpy of formation in the condensed phase, derived from the standard molar energy of combustion in oxygen at...
This supplementary information includes all the rotating-bomb combustion calorimetry experiments for 2-, 3- and 4-bromobenzonitrile isomers as well as the areas of the orifices of the cells used and the vapour pressure obtained by mass-loss Knudsen effusion method for each studied compound. Cartesian coordinates of the optimized structures for the...
In this work is investigated why the entrance of a nitrogen atom in the ring of cis-2-hydroxypyridine and 2-pyridinone, resulting in cis-4-hydroxypyrimidine and 4(3H)-pyrimidinone, respectively, shifts the tautomeric equilibrium from the hydroxyl form, in the pyridine derivative, to the ketonic form, in the pyrimidine derivative. The conclusions ob...
The standard (p degrees = 0.1 MPa) molar enthalpies of formation, in the gaseous phase, at the reference temperature of 298.15 K, of 2-amino-4-methylpyrimidine ((98.1 +/- 1.6) kJ . mol(-1)), 2-amino-4,6-dimethylpyrimidine ((55.9 +/- 1.8) kJ . mol(-1)) and 4-amino-2,6-dimethylpyrimidine ((60.1 +/- 1.8) kJ . mol(-1)) were calculated from the enthalpi...
The enthalpy of hydrogenation of uracil was derived from the experimental enthalpies of formation, in the gaseous phase, of uracil and 5,6-dihydrouracil, in order to analyze its aromaticity. The enthalpy of formation of 5,6-dihydrouracil was obtained from combustion calorimetry, Knudsen effusion technique and Calvet microcalorimetry results. High-l...
A comprehensive analysis of the thermochemical properties of levoglucosan, using static bomb combustion calorimetry, Knudsen effusion technique, and differential scanning calorimetry, is presented. The experimental results allow us to derive the enthalpy of formation, in the gaseous phase, and thereafter to do a comparison with the same parameter o...
The relation between molecular energetics and aromaticity was investigated for the interaction between the amino functional group and the nitrogen atoms of the pyridine and pyrimidine rings, using experimental thermodynamic techniques and computational geometries, enthalpies, chemical shifts, atomic charges and the Quantum Theory of Atoms in Molecu...
The standard (p degrees = 0.1 MPa) molar enthalpies of formation of 2-chloro-4,6-dinitroaniline and 4-chloro2,6-dinitroaniline, in the gaseous phase, at T = 298.15 K, were derived from the combination of the values of the standard molar enthalpies of formation, in the crystalline phase, and of the standard molar enthalpies of sublimation, at the sa...
The standard (p degrees = 0.1 MPa) molar enthalpy of formation of 4,5-dichloro-2-nitroaniline, in the gaseous phase, at T = 298.15 K, was derived from the combination of the values of the standard molar enthalpy of formation, in the crystalline phase, at T = 298.15 K, and the standard molar enthalpy of sublimation, at the same temperature. The stan...
The standard (p°=0.1MPa) molar enthalpies of formation of 2,5- and 2,6-dichloro-4-nitroanilines, in the gaseous phase, at T=298.15K, were derived from the combination of the values of the standard molar enthalpies of formation in the crystalline phase, at T=298.15K, and the standard molar enthalpies of sublimation, of each compound, at the same tem...
The standard () molar enthalpies of formation of 2,4,6-trichloronitrobenzene, 2,3,5,6-tetrachloronitrobenzene, and pentachloronitrobenzene, in the crystalline state, at T = 298.15 K, were derived from the standard massic energies of combustion, in oxygen, at T = 298.15 K, measured by rotating-bomb combustion calorimetry.The standard molar enthalpie...
Projects
Projects (6)
Synthesis, characterization and molecular modeling of the structure of layered double hydroxides incorporated with novel corrosion inhibitors. Understanding their interactions with metal-based surfaces.
POCI-01-0145-FEDER-016594
A combined computational and experimental study for unveiling the self-healing mechanisms associated with smart nanocontainers (SELMA) used in corrosion protection of metallic substrates.
POCI-01-0145-FEDER-030256
DATACOR - “Smart Data to Design Corrosion Inhibitors” is a project that is running at the University of Aveiro (UA), in Portugal, and involves a multidisciplinary team with expertise in molecular modeling, machine learning and corrosion science to obtain a predictive of model of corrosion inhibitor efficiencies of organic compounds. Machine learning techniques use a combination of experimental corrosion data with information obtained by means of computational calculations for the adsorption and self-assembly of corrosion inhibitors onto metallic surfaces.
DataCor is accelerating the discovery of new organic corrosion inhibitors to be embedded in coatings for the protection of metallic alloys and substitute extremely hazardous traditional technologies.
