Self-Assembly Behavior of Amphiphilic Janus Dendrimers in Water: A Combined Experimental and Coarse-Grained Molecular Dynamics Simulation Approach

Indexación: Scopus.Acknowledgments: M.E.E.G. thank the Ph. D. scholarship (251115) from CONACyT. The authors would like to thank: Luis Elizalde-Herrera (CIQA) for his help running the NMR spectra; Gloria Macedo-Raygoza and Miguel J. Beltrán-García (UAG), for their help in the measuring of MALDI-TOF mass spectra; and Maricela Rodríguez-Nieto and Jorge Luis Menchaca (UANL), for their help with the AFM measurements. FDGN thanks to the USA Air Force Office of Scientific Research Awards.Amphiphilic Janus dendrimers (JDs) are repetitively branched molecules with hydrophilic and hydrophobic components that self-assemble in water to form a variety of morphologies, including vesicles analogous to liposomes with potential pharmaceutical and medical application. To date, the self-assembly of JDs has not been fully investigated thus it is important to gain insight into its mechanism and dependence on JDs’ molecular structure. In this study, the aggregation behavior in water of a second-generation bis-MPA JD was evaluated using experimental and computational methods. Dispersions of JDs in water were carried out using the thin-film hydration and ethanol injection methods. Resulting assemblies were characterized by dynamic light scattering, confocal microscopy, and atomic force microscopy. Furthermore, a coarse-grained molecular dynamics (CG-MD) simulation was performed to study the mechanism of JDs aggregation. The obtaining of assemblies in water with no interdigitated bilayers was confirmed by the experimental characterization and CG-MD simulation. Assemblies with dendrimersome characteristics were obtained using the ethanol injection method. The results of this study establish a relationship between the molecular structure of the JD and the properties of its aggregates in water. Thus, our findings could be relevant for the design of novel JDs with tailored assemblies suitable for drug delivery systems. © 2018 by the authors.https://www.mdpi.com/1420-3049/23/4/96

Performance, kinetic, and biodegradation pathway evaluation of anaerobic fixed film fixed bed reactor in removing phthalic acid esters from wastewater

Emerging and hazardous environmental pollutants like phthalic acid esters (PAEs) are one of the recent concerns worldwide. PAEs are considered to have diverse endocrine disrupting effects on human health. Industrial wastewater has been reported as an important environment with high concentrations of PAEs. In the present study, four short-chain PAEs including diallyl phthalate (DAP), diethyl phthalate (DEP), dimethyl phthalate (DMP), and phthalic acid (PA) were selected as a substrate for anaerobic fixed film fixed bed reactor (AnFFFBR). The process performances of AnFFFBR, and also its kinetic behavior, were evaluated to find the best eco-friendly phthalate from the biodegradability point of view. According to the results and kinetic coefficients, removing and mineralizing of DMP occurred at a higher rate than other phthalates. In optimum conditions 92.5, 84.41, and 80.39% of DMP, COD, and TOC were removed. DAP was found as the most bio-refractory phthalate. The second-order (Grau) model was selected as the best model for describing phthalates removal

EXPLORATION OF LIGNIN-BASED SUPERABSORBENT POLYMERS (HYDROGELS) FOR SOIL WATER MANAGEMENT AND AS A CARRIER FOR DELIVERING RHIZOBIUM SPP.

Superabsorbent polymers (hydrogels) as soil amendments may improve soil hydraulic properties and act as carrier materials beneficial to soil microorganisms. Researchers have mostly explored synthetic hydrogels which may not be environmentally sustainable. This dissertation focused on the development and application of lignin-based hydrogels as sustainable soil amendments. This dissertation also explores the development of pedotransfer transfer functions (PTFs) for predicting saturated hydraulic conductivity using statistical and machine learning methods with a publicly available large data set. A lignin-based hydrogel was synthesized, and its impact on soil water retention was determined in silt loam and loamy fine sand soils. Hydrogel treatment significantly increased water retention at saturation/near saturation by 0.12 cm3 cm-3 and at field capacity by 0.08 cm3 cm-3 for silt loam soil compared to a control treatment with no added lignin hydrogel. Hydrogel application significantly increased water retention at -3 cm to -15,000 cm soil water pressure head by 0.01 - 0.03 cm3 cm-3 for the loamy fine sand soil. Calculations demonstrated that at a 1% (w/w) concentration or lower, lignin-based hydrogels in silt loam and loamy fine sand soils would not increase plant available soil water storage. The incorporation of lignin-hydrogels significantly decreased saturated hydraulic conductivity. In unsaturated conditions, application of the lignin-based hydrogel at 0.1 and 0.3% (w/w) increased hydraulic conductivity. New pedotransfer functions (PTFs) for predicting saturated hydraulic conductivity were developed using machine learning (ML) and a large public database. Random forest regression and gradient boosted regression both gave the best performances with R2 =0.71 and RMSE = 0.47 cm h-1 on the validation data set. The concentration of lignin-alginate hydrogel added to Rhizobial cell culture did not affect cell survival. All treatments of wet bioencapsulated beads achieved a similar yield of 97%, however, the presence of starch in the lignin-alginate beads increased the survival of Rhizobium cells