Mendonça BHS, de Freitas DN, Köhler MH, Batista RJC, Barbosa MC, de Oliveira AB. Diffusion behaviour of water confined in deformed carbon nanotubes. Physica A: Statistical Mechanics and its Applications [Internet]. 2019;517 :491 - 498. Publisher's VersionAbstract
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of eccentricity at 300 K. We found a water structural transition between tubular-like to single-file for (7,7) nanotubes associated with change from a high to low mobility regimes. Water is frozen when confined in a perfect (9,9) nanotube and it becomes liquid if such a nanotube is deformed above a certain threshold. Water diffusion enhancement (suppression) is related to a reduction (increase) in the number of hydrogen bonds. This suggests that the shape of the nanotube is an important ingredient when considering the dynamical and structural properties of confined water.
Andrade ÂL, Lima AM, Santos VR, da e Silva RCMF, Barboza APM, Neves BRA, Vasconcellos WA, Domingues RZ. Glass-ionomer-propolis composites for caries inhibition: flavonoids release, physical-chemical, antibacterial and mechanical properties. Biomedical Physics & Engineering Express [Internet]. 2019;5 (2) :027006. Publisher's VersionAbstract
The addition of propolis extract (PE) to the glass ionomer results in an adhesive material for restorative treatment, with interesting properties mainly due to the flavonoids contained in the propolis extract. However, no study of the flavonoid release profile in these materials was reported. This work studies the flavonoid release profile in such materials aiming to contribute to the future synthesis of optimized devices adept to prolong the efficacy of the drug. The study involved the synthesis and study of the physicochemical, antibacterial and mechanical properties of glass ionomer cement (GIC) and glass-ionomer-propolis composites (GIC-PE). The samples were characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, and thermogravimetric analyses. The released concentration of flavonoids, the antimicrobial activity and the compressive strength were also evaluated. Antimicrobial activity was assessed against Streptococcus mutans, Streptococcus salivarius, and Candida albicans, common pathogens in the mouth. The results indicate that the antibacterial activity of GIC-PE samples is closely correlated with the release of flavonoids. The method used to prepare the composite GIC-PE leads to an initial drug delivery burst effect able to diminish partially the population of bacteria tested. The mechanical properties and thermal stability of GIC-PE are higher than those of the GIC and are clearly related to its microstructure. This study is clinically significant because the addition of propolis extract (PE) to the GIC resulted in a novel differentiated product with enhanced mechanical and antimicrobial properties compared to the GIC.
Dias RF, da Costa CC, Manhabosco TM, de Oliveira AB, Matos MJS, Soares JS, Batista RJC. Ab initio molecular dynamics simulation of methanol and acetonitrile: The effect of van der Waals interactions. Chemical Physics Letters [Internet]. 2019;714 :172 - 177. Publisher's VersionAbstract
We employed PBE and BLYP semi-local functionals and the van der Waals density functional of Dion et al. (2004) (vdW-DF) to investigate structural properties of liquid acetonitrile and methanol. Among those functionals the vdW-DF is the only one that correctly predicts energy minima in inter-molecular interactions between acetonitrile molecules. We found that van der Waals interactions have a negligible effect on H-bonds in methanol chains. However, it significantly increases chain packing resulting in a more dense liquid in comparison to the other two functionals. The overall trend is that the vdW-DF tends to overestimate density and bulk modulus, meanwhile the semi-local functionals tend to underestimate density. Thus, van der Waals interactions play an important role in the properties of liquids in which much stronger dipole-dipole interactions are present.
Souza FS, Matos MJS, Galvão BRL, Arapiraca AFC, da Silva SN, Pinheiro IP. Adsorption of CO2 on biphasic and amorphous calcium phosphates: An experimental and theoretical analysis. Chemical Physics Letters [Internet]. 2019;714 :143 - 148. Publisher's VersionAbstract
Calcium phosphates are suggested as a CO2 adsorbent via pressure swing adsorption. Amorphous calcium phosphate (ACP) and biphasic calcium phosphate (BCP) (composed of hydroxyapatite and beta-tricalcium phosphate) were investigated for the capture/immobilization of the gas. A fluidized bed was set up to assess the levels of CO2 adsorption by ACP and BCP. A gaseous mixture was synthesized, mimicking the conditions for possible industrial use. The results show a significant reduction in CO2 concentrations. Using DFT calculations, we show that CO2 adsorption increases the stability by reducing the surface energy. The energies involved and preferential adsorption sites were also theoretically predicted.
dos Santos PL, Silveira OJ, Huang R, Jardim GAM, Matos MJS, da Silva Júnior EN, Monkman AP, Dias FB, Cury LA. Dynamics of aggregated states resolved by gated fluorescence in films of room temperature phosphorescent emitters. Phys. Chem. Chem. Phys. [Internet]. 2019;21 :3814-3821. Publisher's VersionAbstract
Phenazine derivative molecules were studied using steady state and time resolved fluorescence techniques and demonstrated to lead to strong formation of aggregated species, identified as dimers by time dependent density functional theory calculations. Blended films in a matrix of Zeonex®, produced at different concentrations, showed different contributions of dimer and monomer emissions in a prompt time frame, e.g. less than 50 ns. In contrast, the phosphorescence (e.g. emission from the triplet state) shows no significant effect on dimer formation, although strong dependence of the phosphorescence intensity on concentration is observed, leading to phosphorescence being quenched at higher concentration.