57 documents found, page 1 of 6
Natural Polymer-Polyphenol Bioadhesive Coacervate with Stable Wet Adhesion, Ant...
Sacramento, Margarida M. A.; Oliveira, Mariana B.; Gomes, José R. B.; Borges, João; Freedman, Benjamin R.; Mooney, David J.; Rodrigues, João M. M.Medical adhesives are emerging as an important clinical tool as adjuvants for sutures and staples in wound closure and healing and in the achievement of hemostasis. However, clinical adhesives combining cytocompatibility, as well as strong and stable adhesion in physiological conditions, are still in demand. Herein, a mussel-inspired strategy is explored to produce adhesive coacervates using tannic acid (TA) an...
Single‐Atom Catalysts Based on the Mo2CO2 MXene for CO Oxidation
Gouveia, José D.; Gomes, José R. B.Through density functional theory calculations, the mechanism of CO oxidation to CO2 on single-atom catalysts consisting of an atom of Ti, Fe, or Zn deposited on the surface of the Mo2CO2 MXene is investigated. In the case of Fe@Mo2CO2, a mechanism resembling that of Termolecular Langmuir–Hinshelwood (TLH) is thermodynamically and kinetically favored, displaying very exothermic CO2 formation, low activation ene...
Identifying the presence of subsurface oxygen on the Ti3C2 MXene using H2O as a...
Gouveia, José D.; Gomes, José R. B.Oxycarbide MXenes are two-dimensional transition metal carbides with subsurface oxygen content within their carbon layers. Substitutional oxygen atoms are thermodynamically very stable, impose virtually no lattice strain on their surroundings, and do not change the metallic behaviour of Ti3C2, making them very difficult to detect experimentally. Here, water is suggested as a probe to identify subsurface oxygen ...
Salt effects on the solubility of aromatic and dicarboxylic amino acids in water
Aliyeva, Mehriban; Brandão, Paula; Gomes, José R. B.; Coutinho, João A. P.; Held, Christoph; Ferreira, Olga; Pinho, Simão P.The salt effect on the solubility of the amino acids l-aspartic acid, l-glutamic acid, l-tryptophan, and l-tyrosine, seldomly found in the literature, was studied at 298.2 K, in aqueous solutions of KCl and (NH4)2SO4, for salt concentrations up to 2.0 mol·kg−1. In this concentration range, both salts are salting-in agents for glutamic acid and aspartic acid, with a stronger effect induced by (NH4)2SO4. Regardin...
Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simula...
Carvalho, André P.; Santos, Sérgio M.; Pérez-Sánchez, Germán; Gouveia, Daniel; Gomes, José R. B.; Jorge, MiguelWe report a molecular modelling paradigm to describe silica polymerization reactions in aqueous solutions at conditions that are representative of realistic experimental processes like biosilicification or porous silica synthesis – i.e. at close to ambient temperatures and over a wide range of pH. The key point is to describe the Si-O-Si chemical bond formation and breakage processes through a continuous potent...
Structural and energetic properties of vacancy defects in MXene surfaces
Gouveia, José D.; Gomes, José R. B.Density functional theory (DFT) calculations were employed to investigate the structure and energetics of vacancy defects on 84 MXene surfaces, composed of different M (Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, or W), X (carbon or nitrogen), T (oxygen of fluorine), and atomic layer stacking (ABC or ABA) combinations. Structurally, we found that, in most cases, the effect of the presence of the vacancy on the surrounding a...
CORDATA: an open data management web application to select corrosion inhibitors
Galvão, Tiago L. P.; Ferreira, Inês; Kuznetsova, Alena; Novell-Leruth, Gerard; Song, Ci; Feiler, Christian; Lamaka, Sviatlana V.; Rocha, ClaúdiaThe 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.
Layered double hydroxides for corrosion-related applications: main developments...
Tedim, João; Galvão, Tiago L. P.; Yasakau, Kiryl; Bastos, Alexandre; Gomes, José R. B.; Ferreira, Mario G. S.This work describes the main advances carried out in the field of corrosion protection using layered double hydroxides (LDH), both as additive/pigmentbased 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 group (CICECO) main advances over the years. More specifically, thi...
Being positive is not everything: experimental and computational studies on the...
Zubi, Ahmed; Alnafisah, Hawazin A.; Turega, Simon; Marques, Igor; Gomes, José R. B.; Thomas, Jim A.; Félix, VítorThe interaction of the self-assembled trinuclear ruthenium bowl 13+ , that displays three other accessible oxidation states, with oxo-anions is investigated. Using a combination of NMR and electrochemical experimental data, estimates of the binding affinities of 14+ , 15+ , and 16+ for both halide and oxo-anions were derived. This analysis revealed that, across the range of oxidation states of the host, both hi...
Electrolyte Effects on the Amino Acid Solubility in Water: Solubilities of Glyc...
Aliyeva, Mehriban; Brandão, Paula; Gomes, José R. B.; Coutinho, João A. P.; Ferreira, Olga; Pinho, Simão P.The solubilities of glycine, l-leucine, l-phenylalanine, and l-aspartic acid in aqueous solutions of the salts composed by combining Na+, K+, and NH4+ cations and Cl– and NO3– anions were measured up to 2.0 salt molality at 298.2 K by the analytical gravimetric method. Using these data along with a review of literature information, encompassing all amino acids for which solubility is available in the studied aq...