The aim of the present study is to investigate the effect of the hydrolysis process on the properties of nanocrystalline cellulose (NCC) isolated from different precursors and the subsequent use of the extracted NCC for the reduction of graphene oxide (GO). The raw materials (almond and peanut shells) chosen for the isolation of cellulose were selected on the basis of their abundance and their poorly investigation in the production of NCC. Microcrystalline cellulose (MCC) was firstly extracted by alkali and bleaching treatments, then hydrolyzed under different processes to produce NCC polymorphs with structure I (NCC-I) and NCC structure II (NCC-II). The Fourier transform infrared spectroscopy, the X-ray diffraction (XRD) and the 13C NMR studies of the alkali and bleached products confirmed the formation of cellulose type I with high purity and good crystallinity, while scanning electron microscopy (SEM) showed micrometric fibers with lengths reaching 80 µm. Sulfuric acid treatment of these microfibers results in NCC type I or II, depending on the hydrolysis process. SEM of the NCC samples exhibited nanorods with diameter and aspect ratio in the range of 20–40 and 20–25 nm, respectively. Thermogravimetric analysis (TGA) of the MCC and NCC products indicated stable materials with a degradation temperature reaching 240 and 200 °C for MCC and NCC, respectively. The other part of our work concerns the use of the obtained cellulose nanocrystals (type II) for the preparation of reduced graphene oxide composite (NCC/RGO), to demonstrate the reducing properties of the isolated NCCII.

Marine organisms and microorganisms are a source of natural compounds with unique chemical features. These chemical properties are useful for the discovery of new functions and applications of Marine Natural Products (MNP). To extensively exploit the potential implementations of MNPs, they are gathered in chemical databases consenting their study and screening for applications of biotechnological interest. However, classification of MNPs is currently poor in generic chemical databases. The present availability of free‐access focused MNPs databases is scarce and the molecular diversity of these databases is still very low when compared to paid‐access ones. In this review paper, the current scenario of free‐access MNP databases is presented as well as the hindrances involved in their development, mainly compound dereplication. Examples and opportunities on using freely accessible MNP databases in several important areas of biotechnology are also assessed. The scope of this paper is as well to notify the latent potential of these information sources for the discovery and development of new MNPs in biotechnology, and push future efforts to develop a public domain MNP database freely available for the scientific community.

Online monitoring of carbon fibre reinforced polymer (CFRP) components requires a Non-Destructive Testing (NDT) method capable of contactless sensing of damage, while enabling high inspection speeds needed for monitoring large components. Eddy current testing (ECT) of CFRP components has great potential for two reasons. First, ECT probes are capable of operating without contact, although minimizing the lift-off is preferred. Second, impedance analysers with high sample rates make high-speed inspection possible. This research assesses the damage detection capabilities of eddy current probes on CFRP samples with artificial and realistic damage. To support the aptitude of the ECT method for these needs, the CFRP material is characterized and numerical simulations are performed in order to develop optimized and tailored ECT probes for the detection of defects with different morphologies, namely fibre breakage and delaminations, and to take into consideration the highly anisotropic electrical bulk resistivity of the CFRP material. Different ECT probes were designed, produced and experimentally validated. The experiments were performed at a high inspection speed (4 m/s) and the high sensitivity of the probes was demonstrated.

Hydrolytic zinc enzymes are common targets for protein design. The versatility of the zinc chemistry can be combined with the usage of small protein scaffolds for biocatalytic applications. Despite this, the computational design of metal-containing proteins remains challenging due to the need to properly model protein–metal interactions. We addressed these issues by developing a computational multi-state design approach of artificial zinc hydrolases based on small protein scaffolds. The zinc-finger peptide Sp1f2 was redesigned to accommodate a catalytic zinc centre and the villin headpiece C-terminal subdomain HP35 was de novo designed for metal-binding and catalytic activity. Both metallopeptides exhibited metal-induced folding (KZnP,app ≈ 2 × 105 M−1) and hydrolytic activity (k2 ≈ 0.1 M−1 s−1) towards an ester substrate. By focusing on the inherent flexibility of small proteins and their interactions with the metal ion by molecular dynamics simulations and spectroscopic studies, we identified current limitations on computational design of metalloenzymes and propose how these can be overcome by integrating information of protein–metal interactions in long time scale simulations.

Antimicrobial resistance is one of the most worrying threats to humankind with extremely high healthcare costs associated. The current technologies used in clinical microbiology to identify the bacterial agent and profile antimicrobial susceptibility are time‐consuming and frequently expensive. As a result, physicians prescribe empirical antimicrobial therapies. This scenario is often the cause of therapeutic failures, causing higher mortality rates and healthcare costs, as well as the emergence and spread of antibiotic resistant bacteria. As such, new technologies for rapid identification of the pathogen and antimicrobial susceptibility testing are needed. This review summarizes the current technologies, and the promising emerging and future alternatives for the identification and profiling of antimicrobial resistance bacterial agents, which are expected to revolutionize the field of clinical diagnostics.

The development of gas sensing materials is relevant in the field of non-invasive biodevices. In this work, we used an electronic nose (E-nose) developed by our research group, which possess versatile and unique sensing materials. These are gels that can be spread over the substrate by Film Coating or Spin Coating. This study aims to evaluate the influence of the sensing film spreading method selected on the classification capabilities of the E-nose. The methodology followed consisted of performing an experiment where the E-nose was exposed to 13 different pure volatile organic compounds. The sensor array had two sensing films produced by Film Coating, and other two produced by Spin Coating. After data collection, a set of features was extracted from the original signal curves, and the best were selected by Recursive Feature Elimination. Then, the classification performance of Multinomial Logistic regression, Decision Tree, and Naíve Bayes was evaluated. The results showed that both s preading methods for sensing film’s production are adequate since the estimated error of classification was inferior to 4 % for all the classification tools applied.

A (model) composite system for drug delivery was developed based on a thermoresponsive hydrogel loaded with microparticles. We used Pluronic F127 hydrogel as the continuous phase and alginate microparticles as the dispersed phase of this composite system. It is well known that Pluronic F127 forms a gel when added to water in an appropriate concentration and in a certain temperature range. Pluronic F127 hydrogel may be loaded with drug and injected, in its sol state, to act as a drug delivery system in physiological environment. A rheological characterization allowed the most appropriate concentration of Pluronic F127 (15.5 wt%) and appropriate alginate microparticles contents (5 and 10 wt%) to be determined. Methylene blue (MB) was used as model drug to perform drug release studies in MB loaded Pluronic hydrogel and in MB loaded alginate microparticles/Pluronic hydrogel composite system. The latter showed a significantly slower MB release than the former (10 times), suggesting its potential in the development of dual cargo release systems either for drug delivery or tissue engineering.

Polymeric parts produced by Fused Deposition Modelling (FDM) Additive Manufacturing (AM) has no special safety requirements, and therefore, NDT is not required. However, the use of AM to produce Fibre Reinforcement Thermoplastics (FRTP) parts means that structural applications with safety requirements are envisaged, demanding reliable NDT methods. This paper presents experimental results and numerical simulation by Finite Element Method (FEM) of the NDT inspection of different parts of polymeric and RFTP composite materials. The parts were produced by FDM Additive Manufacturing and different delamination defects were introduced at different positions and with different dimensions and morphologies. Two different NDT techniques were used, exploiting different inspection parameters: air-coupled ultrasound, using frequencies between 50 and 400 kHz and active transient thermography, in both reflection and transition modes. The influence of the curvature of the parts was analysed, from the experimental point of view, and the results were compared with different numerical simulation strategies. It was shown that, both NDT techniques can detect the defects, with good spatial resolution, being the thermography reflection mode the fastest and expedite for curvature parts. The numerical simulation corroborates the experimental results allowing a deeper insight on the physical phenomena involved.

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ORIGINAL RESEARCH ARTICLE
Front. Chem., 14 November 2019 | https://doi.org/10.3389/fchem.2019.00756
Mesoporous Silica vs. Organosilica Composites to Desulfurize Diesel
Susana O. Ribeiro1, Carlos M. Granadeiro1, Marta C. Corvo2, João Pires3, José M. Campos-Martin4, Baltazar de Castro1 and Salete S. Balula1*
1LAQV-REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade Do Porto, Porto, Portugal
2CENIMAT/I3N, Departamento de Ciência dos Materiais, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Caparica, Portugal
3Faculdade de Ciências, Centro de Química e Bioquímica and CQE, Universidade de Lisboa, Lisbon, Portugal
4Grupo de Energía y Química Sostenibles (EQS), Instituto de Catálisis y Petroleoquímica, CSIC, Madrid, Spain
The monolacunary Keggin-type [PW11O39]7− (PW11) heteropolyanion was immobilized on porous framework of mesoporous silicas, namely SBA-15 and an ethylene-bridged periodic mesoporous organosilica (PMOE). The supports were functionalized with a cationic group (N-trimethoxysilypropyl-N, N, N-trimethylammonium, TMA) for the successful anchoring of the anionic polyoxometalate. The PW11@TMA-SBA-15 and PW11@TMA-PMOE composites were evaluated as heterogeneous catalysts in the oxidative desulfurization of a model diesel. The PW11@TMA-SBA-15 catalyst showed a remarkable desulfurization performance by reaching ultra-low sulfur levels (<10 ppm) after only 60 min using either a biphasic extractive and catalytic oxidative desulfurization (ECODS) system (1:1 MeCN/diesel) or a solvent-free catalytic oxidative desulfurization (CODS) system. Furthermore, the mesoporous silica composite was able to be recycled for six consecutive cycles without any apparent loss of activity. The promising results have led to the application of the catalyst in the desulfurization of an untreated real diesel supplied by CEPSA (1,335 ppm S) using the biphasic system. The system has proved to be a highly efficient process by reaching desulfurization values higher than 90% for real diesel during three consecutive cycles.

Ionic liquids have been on the spotlight of chemical research field in the last decades. Their physical properties (low vapor pressure, thermal stability, and conductivity) and the possibility of fine tuning make them a versatile class of compounds for a wide range of applications, such as catalysis, energy, and material sciences. Ionic liquids can establish multiple intermolecular interactions with solutes such as electrostatic, van der Waals, or hydrogen bonds. The prospect of designing ionic liquid structures toward specific applications has attracted the attention to these alternative solvents. However, their rational design demands a molecular detailed view, and Nuclear Magnetic Resonance is a unique and privileged technique for this purpose, as it provides atomic resolution and at the same time enables the study of dynamic information. In this chapter, we provide an overview about the application of Nuclear Magnetic Resonance spectroscopy techniques as a methodology for the rational design of ionic liquids as solvents for small organic compounds, CO2 capture, and polymers such as cellulose focusing mainly in the last 10 years.