Nelly González-Rivas

Performance of density functional theory methods to describe intramolecular hydrogen shifts

The performance of three exchange and correlation density functionals, LDA, BLYP and B3LYP, with four basis sets is tested in three intramolecular hydrogen shift reactions. The best reaction and activation energies come from the hybrid functional B3LYP with triple-ζ basis sets, when they are compared with high-level post-Hartree-Fock results from the literature. For a fixed molecular geometry, the electrophilic Fukui function is computed from a finite difference approximation. Fukui function shows a small dependence with both the exchange and correlation functional and the basis set. Evolution of the Fukui function along the reaction path describes important changes in the basic sites of the corresponding molecules. These results are in agreement with the chemical behavior of those species.

Tolerance and hyperaccumulation of a mixture heavy metals (Cu, Pb, Hg and Zn) by four aquatic macrophytes.

ABSTRACT In the present investigation, four macrophytes, namely Typha latifolia (L.), Lemna minor (L.), Eichhornia crassipes (Mart.) Solms-Laubach, and Myriophyllum aquaticum (Vell.) Verdc, were evaluated for their heavy metal (Cu, Pb, Hg, and Zn) hyperaccumulation potential under laboratory conditions. Tolerance analyses were performed for 7 days of exposure at five different treatments of the metals mixture (Cu+2, Hg+2, Pb+2, and Zn+2). The production of chlorophyll and carotenoids was determined at the end of each treatment. L. minor revealed to be sensitive, because it did not survive in all the tested concentrations after 72 hours of exposure. E. crassipes and M. aquaticum displayed the highest tolerance to the metals mixture. For the most tolerant species of aquatic macrophytes, The removal kinetics of E. crassipes and M. aquaticum was carried out, using the following mixture of metals: Cu (0.5 mg/L) and Hg, Pb, and Zn 0.25 mg/L. The obtained results revealed that E. crassipes can remove 99.80% of Cu, 97.88% of Pb, 99.53% of Hg, and 94.37% of Zn. M. aquaticum withdraws 95.2% of Cu, 94.28% of Pb, 99.19% of Hg, and 91.91% of Zn. The obtained results suggest that these two species of macrophytes could be used for the phytoremediation of this mixture of heavy metals from the polluted water bodies.

Gamma Radiation as a Recycling Tool for Waste Materials Used in Concrete

Over the course of the last 50 years, a large number of major technological advances have contributed to the development of higher-strength, high-performance materials that provide excellent benefits. Nevertheless, in most cases, after a very short useful life, these products become waste material and contribute to environmental degra‐ dation. This situation has created an environmental crisis that has reached global proportions. In efforts to combat this issue and to promote sustainable development and reduce environmental pollution, some investigations have focused on recycling using innovative and clean technologies, such as gamma radiation, as an alternative to conventional mechanical and chemical recycling procedures. In this context, the reuse and recycling of waste materials and the use of gamma radiation are useful tools for improving the mechanical properties of concrete; for example, the compressive strength and modulus of elasticity are improved by the addition of waste particles and application of gamma radiation. In this chapter, we propose the use of gamma radiation as a method for modifying waste materials; for instance, polyethylene terephthalate plastic bottles, automotive tire rubber, and the cellulose in Tetra Pak containers, and their reuse to enhance the properties of concrete.

Electrooxidation-Ozonation: A Synergistic Sustainable Wastewater Treatment Process

Advanced oxidation processes (AOPs) have shown to be very useful technologies for application in different wastewater treatment areas. These processes use the very strong oxidizing power of hydroxyl radicals to oxidize organic compounds to carbon dioxide and water. These procedures usually involve the use of O 3 , H 2 O 2 , Fenton’s reagent and electrolysis to generate the hydroxyl radicals. However, some recent investigations have found that the use of a coupled processes using O 3 /electrooxidation increases the effectiveness of the process and also could reduce the operating costs associated to the application of AOPs. In this chapter, there is a description of our work in the treatment of wastewater using an ozonation-electrooxidation combined process. The main parameters to control for having a successful application of such method are discussed. Several examples for different kinds of polluted water are addressed.

1-(2-Chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis

A novel series of 1-(2-chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means of global and local reactivity indexes of the synthetized compounds was carried out, using DFT (Density Functional Theory) at PBEPBE/6-31

Waste and Recycled Materials and their Impact on the Mechanical Properties of Construction Composite Materials

In a world increasingly fixated on the demands of sustainable development, too much attention has been focused on the widely used building materials, mainly on those tools and strategies for their reuse and those characteristics for considering them as environmental-friendly materials. Among the strategies are the following: (a) increased reliability on waste and recycled materials—such action will have to incorporate the substitution of recycled for virgin materials; (b) improved durability through reduction of materials needed for their replacement; and (c) improved mechanical properties, which reduces the use of raw materials. Extensive research and development activities in recycling composite materials have been conducted, and various technologies have been developed: (a) mechanical recycling, (b) thermal recycling, and (c) chemical recycling. However, gamma radiation is an innovative and clean technology, alternative to conventional recycling procedures. Gamma irradiation has proved to be an adequate tool for modifications of the physicochemical properties of polymers, through different effects: (a) scission, branching as well as cross-linking of polymer chains and (b) oxidative degradation. Moreover, the reuse and recycling of waste materials and the use of gamma radiation are useful tools for improving the mechanical properties of concrete. In this chapter, we show results of the effects of gamma irradiation on the physicochemical properties of waste and recycled materials and their reuse to enhance the properties of construction composite materials.