A new strategy for modelling sonochemical reactors: Coupling of the non-linear Louisnard model with mass and heat transport equations with applications to cavitating viscous fluids.

In this work, novel numerical models were developed and validated to offer new strategies in modelling sonochemical reactors. More specifically, in our original approach the non-linear Louisnard model was coupled with heat and mass transport equations to predict gradients in temperature and species concentration in a sonicated reactor. Additionally, a new operating window was investigated by modelling mixtures of increasing viscosity on both micro- and macroscale sonochemical effects.

The Synthesis of 2'-Hydroxychalcones under Ball Mill Conditions and Their Biological Activities.

Chalcones are polyphenols that belong to the flavonoids family, known for their broad pharmacological properties. They have thus attracted the attention of chemists for their obtention and potential activities. In our study, a library of compounds from 2'-hydroxychalcone's family was first synthesized.

Antiproliferative in Vitro Evaluation of Terpenic Amines Synthesized via a Rhodium-catalyzed Hydroaminomethylation.

Terpene-derived alkaloids show a variety of biological activities, including antioxidant, anti-inflammatory, antimicrobial and cytotoxicity effects. In this work, homologated monoterpene amines have been prepared via a rhodium-catalyzed hydroaminomethylation of biomass-based alkenes, such as (R)-limonene, linalool, myrcene and camphene, in combination with secondary amines of aliphatic and aromatic nature, namely morpholine and N-methylaniline, leading to highly chemo- and regioselective processes. The as-prepared amines were obtained in 50-99 % overall yields, and in vitro tested on a human colon cancer cell line (HCT-116) to evaluate their cytotoxic potential.

An innovative carrier for the formulation of amorphous solid dispersion by hot-melt extrusion with no further downstream processes: a case study with indomethacin.

The aim of this work was to study the possibility to use Sepitrap as a carrier for the formulation of amorphous solid dispersions by HME (hot melt extrusion) processing aiming solubility enhancement of poorly watersoluble drugs. Sepitrap is a microencapsulated powder solubilizer designed to simplify the manufacture of drugs in oral solid forms, not yet tested for this purpose. The performance of Sepitrap was evaluated in HME processing for amorphous solid dispersions of poorly-water soluble drugs with indomethacin as a model drug.

Theoretical study on the mechanochemical reactivity in Diels-Alder reactions.

Mechanochemical reactions sometimes give different yields from those under solvent conditions, and such mechanochemical reactivities depend on the reactions. This study theoretically elucidates what governs mechanochemical reactivities, taking the Diels-Alder reactions as an example. Applying mechanical force can be regarded as the deformation of molecules, and the deformation in an orthogonal direction to a reaction mode can lower the reaction barrier.

Crosslinked chitosan microparticles as a safe and efficient DNA carrier for intranasal vaccination against cutaneous leishmaniasis.

Intranasal (i.n.) vaccination with adjuvant-free plasmid DNA encoding the leishmanial antigen LACK (LACK DNA) has shown to induce protective immunity against both cutaneous and visceral leishmaniasis in rodents.

Direct Evidence of Dynamic Metal Support Interactions in Co/TiO Catalysts by Near-Ambient Pressure X-ray Photoelectron Spectroscopy.

The interaction between metal particles and the oxide support, the so-called metal-support interaction, plays a critical role in the performance of heterogenous catalysts. Probing the dynamic evolution of these interactions under reactive gas atmospheres is crucial to comprehending the structure-performance relationship and eventually designing new catalysts with enhanced properties. Cobalt supported on TiO (Co/TiO) is an industrially relevant catalyst applied in Fischer-Tropsch synthesis.

Extensive investigation of geometric effects in sonoreactors: Analysis by luminol mapping and comparison with numerical predictions.

This investigation focuses on the influence of geometric factors on cavitational activity within a 20kHz sonoreactor containing water. Three vessels with different shapes were used, and the transducer immersion depth and liquid height were varied, resulting in a total of 126 experiments conducted under constant driving current. For each one, the dissipated power was quantified using calorimetry, while luminol mapping was employed to identify the shape and location of cavitation zones.

The mechanisms of calcium-catalyzed graphenization of cellulose and lignin biochars uncovered.

A recent study has shown that highly crystalline graphene-based materials can be obtained from poorly organized carbon precursors using calcium as a non-conventional catalyst. XRD and TEM analyses of calcium-impregnated cellulose and lignin biochars showed the formation of well-ordered graphenic structures (L > 7 nm, d < 0.345 nm) above 1200 °C, far below the standard graphenization temperatures (T > 2000 °C).

Solid amorphous formulations for enhancing solubility and inhibiting Erlotinib crystallization during gastric-to-intestinal transfer.

The objective of this study was to improve the solubility and inhibit the crystallisation during the gastric-to-intestinal transfer of Erlotinib (ERL), a small molecule kinase inhibitor (smKI) compound class, which is classified as class II drug in the Biopharmaceutical Classification System (BCS). A screening approach combining different parameters (solubility in aqueous media, inhibitory effect of drug crystallisation from supersaturated drug solutions) was applied to selected polymers for the development of solid amorphous dispersions of ERL. ERL solid amorphous dispersions formulations were then prepared with 3 different polymers (Soluplus®, HPMC-AS-L, HPMC-AS-H) at a fixed drug: polymer ratio (1:4) by two different production methods (spray drying and hot melt extrusion).

Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide.

Mechanochemical reactions sometimes yield unexpected products or product ratios in comparison to conventional reaction conditions. In the present study, we theoretically reveal the origin of the mechanochemical selectivity by considering the Diels-Alder reaction of diphenylfulvene and maleimide as an example. The application of an external force is equivalent to the production of a structural deformation.

Polymer Supercritical CO Foaming under Peculiar Conditions: Laser and Ultrasound Implementation.

The two-step batch foaming process of solid-state assisted by supercritical CO is a versatile technique for the foaming of polymers. In this work, it was assisted by an out-of-autoclave technology: either using lasers or ultrasound (US). Laser-aided foaming was only tested in the preliminary experiments; most of the work involved US.

Coupling radiative, conductive and convective heat-transfers in a single Monte Carlo algorithm: A general theoretical framework for linear situations.

It was recently shown that radiation, conduction and convection can be combined within a single Monte Carlo algorithm and that such an algorithm immediately benefits from state-of-the-art computer-graphics advances when dealing with complex geometries. The theoretical foundations that make this coupling possible are fully exposed for the first time, supporting the intuitive pictures of continuous thermal paths that run through the different physics at work. First, the theoretical frameworks of propagators and Green's functions are used to demonstrate that a coupled model involving different physical phenomena can be probabilized.

Organogel of Acai Oil in Cosmetics: Microstructure, Stability, Rheology and Mechanical Properties.

Organogel (OG) is a semi-solid material composed of gelling molecules organized in the presence of an appropriate organic solvent, through physical or chemical interactions, in a continuous net. This investigation aimed at preparing and characterizing an organogel from acai oil with hyaluronic acid (HA) structured by 12-hydroxystearic acid (12-HSA), aiming at topical anti-aging application. Organogels containing or not containing HA were analyzed by Fourier-transform Infrared Spectroscopy, polarized light optical microscopy, thermal analysis, texture analysis, rheology, HA quantification and oxidative stability.

Calcium as an innovative and effective catalyst for the synthesis of graphene-like materials from cellulose.

Pyrolysis of lignocellulosic biomass (hard carbon) produces poorly graphitic biochar. In this study, nano-structured biochars were produced from microcrystalline cellulose using calcium as a non-conventional catalyst. Calcium is abundant, environmental-friendly and widely accessible.

Supercritical carbon dioxide solubility measurement and modelling for effective size reduction of nifedipine particles for transdermal application.

Nifedipine (NIF) is a Class II drug of the Biopharmaceutical Classification System (BCS) with low oral bioavailability, low dissolution rate and significant hepatic drug metabolism. The transdermal route using supersaturated systems could be considered. For this purpose, physicochemical properties of NIF such as its dissolution rate, may be a limiting factor and must be improved.

Simulations of a full sonoreactor accounting for cavitation.

In spite of the increasing interest in ultrasound processing applications, industrial scale-up remains limited, in particular by the unavailability of predictive computer tools. In this study, using a previously published model of cavitating liquids implementable as a non-linear Helmholtz equation, it is shown that a full sonoreactor can be modelled and simulated. The model includes the full transducer and the vibrations of the vessel walls, using the physics of elastic solids and piezo-electricity.

Synthesis and Growth of Green Graphene from Biochar Revealed by Magnetic Properties of Iron Catalyst.

Understanding the mechanism of iron-catalyzed graphitization of biomass is an important step for the large-scale synthesis of green graphene. Although iron is known to be the most active transition metal for the catalytic graphitization of cellulose-derived biochar, the direct effect of the iron molecular structure on the formation of highly graphitic carbon remains elusive. Here, biochar was produced from pyrolysis of iron-impregnated cellulose at three different temperatures (1000, 1400, and 1800 °C).

Comparison study of physicochemical and biopharmaceutics properties of hydrophobic drugs ground by two dry milling processes.

This study focuses on the dry milling of biopharmaceutical classification system (BCS) class II molecules. These molecules have a limited bioavailability because of their low aqueous solubility, poor water wettability and low dissolution rate. In order to improve these properties, indomethacin (IND) and niflumic acid (NIF) were milled using two different types of equipment: Pulverisette 0 and CryoMill.

The "teapot in a city": A paradigm shift in urban climate modeling.

Urban areas are a high-stake target of climate change mitigation and adaptation measures. To understand, predict, and improve the energy performance of cities, the scientific community develops numerical models that describe how they interact with the atmosphere through heat and moisture exchanges at all scales. In this review, we present recent advances that are at the origin of last decade's revolution in computer graphics, and recent breakthroughs in statistical physics that extend well-established path-integral formulations to nonlinear coupled models.

Generation of subharmonics in acoustic resonators containing bubbly liquids: A numerical study of the excitation threshold and hysteretic behavior.

In this paper we study the generation and behavior of subharmonics in a bubbly liquid confined in an acoustic resonator, through numerical simulations carried out at finite-amplitude acoustic pressure. Several configurations in terms of resonator length and driving frequency are considered here. Our results show that these frequency components, created from a higher-frequency signal at the source (ultrasound), are due to the nonlinearity of the medium at high acoustic-pressure amplitude and to the configuration of the resonator (geometry and boundaries).

Sustainable management of plastic wastes in COVID-19 pandemic: The biochar solution.

To prevent the COVID-19 transmission, personal protective equipment (PPE) and packaging materials have been extensively used but often managed inappropriately, generating huge amount of plastic waste. In this review, we comprehensively discussed the plastic products utilized and the types and amounts of plastic waste generated since the outbreak of COVID-19, and reviewed the potential treatments for these plastic wastes. Upcycling of plastic waste into biochar was addressed from the perspectives of both environmental protection and practical applications, which can be verified as promising materials for environmental protections and energy storages.

Addressing the gas kinetics Boltzmann equation with branching-path statistics.

This article proposes a statistical numerical method to address gas kinetics problems obeying the Boltzmann equation. This method is inspired by Monte Carlo algorithms used in linear transport physics, where virtual particles are followed backwards in time along their paths. The nonlinear character of gas kinetics translates, in the numerical simulations presented here, into branchings of the virtual particle paths.

Process Parameters Optimization, Characterization, and Application of KOH-Activated Norway Spruce Bark Graphitic Biochars for Efficient Azo Dye Adsorption.

In this work, Norway spruce bark was used as a precursor to prepare activated biochars (BCs) via chemical activation with potassium hydroxide (KOH) as a chemical activator. A Box-Behnken design (BBD) was conducted to evaluate and identify the optimal conditions to reach high specific surface area and high mass yield of BC samples. The studied BC preparation parameters and their levels were as follows: pyrolysis temperature (700, 800, and 900 °C), holding time (1, 2, and 3 h), and ratio of the biomass: chemical activator of 1: 1, 1.

Synthesis of Biologically Relevant 1,2,3- and 1,3,4-Triazoles: From Classical Pathway to Green Chemistry.

Green Chemistry has become in the last two decades an increasing part of research interest. Nonconventional «green» sources for chemical reactions include micro-wave, mechanical mixing, visible light and ultrasound. 1,2,3-triazoles have important applications in pharmaceutical chemistry while their 1,2,4 counterparts are developed to a lesser extent.