The promising properties of lipid nanoparticles (LNPs) as drug carriers have been attracting significant attention in the field of drug delivery. However, further research is still required for a better understanding of their integration in the pharmaceutical industry. The Quality by Design (QbD) approach aims at ensuring the safety and efficiency in the development of new drugs, through an holistic, risk-based approach that gathers all sources of knowledge available about the system under analysis. One key resource of the QbD framework is the rich toolkit of Design of Experiments (DOE), to deepen the understanding of how the synthesis of LNPs by microfluidics can be effectively conducted and controlled. This study aimed to explore and understand the effectiveness of different DOE strategies, through an in silico study focused on the impact of factors related to the LNPs synthesis, namely the molar ratio of each lipid component in the lipidic mixture and the N/P ratio, while also consi... [more]

This study provides standardized models for the chemical characterization of complex streams, ensuring the necessary adaptations while considering the differences in biomass types and forms. Several datasets are compiled and examined to establish a valid representation of the mixture, according to industry accepted standards and laboratory protocols. For reliable property estimation, correlations of key biomass properties are obtained from both computational models and experimental measurements. Existing data are used to create datasets for the biomass and the biocrude streams. This model builds upon existing knowledge and data technologies with emphasis on hydrothermal liquefaction (HTL). The proposed approach shows potential as a starting point for the design and modelling of more biorefinery-associated technologies. Sludge and pine wood are used as case studies for biomass feedstocks. Two biocrude samples are employed for biocrude characterization. The performance of the developed o... [more]

Catalysis design and reaction condition optimization are considered the heart of many chemical and petrochemical processes and industries; however, there are still significant challenges in these fields. Advances in machine learning (ML) have provided researchers with new tools to address some of these obstacles, offering the ability to predict catalyst behaviour, optimal reaction conditions, and product distributions without the need for extensive laboratory experimentation. In this contribution, the potential applications of ML in heterogeneous catalysis and photocatalysis are explored by analysing datasets from different reactions, including Fischer-Tropsch synthesis and photocatalytic pollutant degradation. First, datasets were collected from literature. After cleaning and preparing the datasets, they were employed to train and test several models. The best model for each dataset was selected and applied for optimization.

Recent advancements in material design have made adsorption a more energy-efficient alternative to traditional thermally driven separation processes. Accurate modelling of adsorption thermodynamics is crucial for designing and operating equilibrium-limited adsorption systems. High-quality open-source packages like PyIAST, PyGAPsare available for processing adsorption data in Python. They provide a robust set of features for processing and analysing isotherms. However, they have no support for automatic differentiation and are not targeted for performance. Langmuir.jl addresses these limitations by leveraging Julia's composable and differentiable programming ecosystem. Langmuir.jl includes tools for processing adsorption thermodynamics data—loading data, fitting isotherms with most often used models, predictive multicomponent adsorption through Ideal Adsorption Solution Theory (IAST) — and, importantly, enabling accurate derivative calculations through Julia's automatic differentiation... [more]

Transition from fossil fuels to clean energy technologies (CETs) is critical, but material shortages threaten to hinder progress. This study analyzes the potential deficits in 14 key materials – such as lithium, nickel, and cadmium – based on capacity projections for CETs by eight Integrated Assessment Models (IAMs) for 2020-2050. It focuses on technologies including battery storage, concentrated solar power (CSP), electrolyzers, solar photovoltaics (PV), and wind turbines. Our findings show that these materials could face shortages of up to 97% by 2050. To meet rising demand, material production rates must increase sharply, with some materials like cadmium, selenium, and tellurium requiring about 31% increases, peaking in this decade. Immediate actions are needed to accelerate production and improve recycling efforts. However, recycling targets, such as 325% for lithium, seem highly challenging to achieve. Without these measures, material shortages could delay CET deployment, risking... [more]

The ongoing energy transition involves decarbonization across different sectors. Amongst these, the transportation sector contributes significantly owing to its reliance on traditional fossil fuels as feedstock. Attaining decarbonization goals requires the adoption of novel sustainable technologies such as electric vehicles (EVs), and hydrogen fuel cell vehicles (HFCVs), amongst others. The feedstock transition towards electricity and dense energy carriers is challenged by the requirement for additional infrastructure to manage intermittency, power generation, and grid expansion which requires both materials and capital investment. By evaluating and redirecting the role of carbon value vector from fossil fuel production towards the production of carbon-based materials such as polymers to empower the energy transition, we can optimize resource allocation and maintain economic viability, all while reducing environmental impact. In this work, we propose an integrated framework to systemat... [more]

Engineering can be made simple and more impactful by observing and understanding how organisms in nature solve eminent problems. For example, scientists around the world have observed green plants thriving without organic food inputs using the complex photosynthesis process to kick-start a self-sustaining biochemical food chain. In this study, two biological analogues for advanced water treatment, i.e., visible-light photocatalysis using porphyrin-Bi12O17Cl2 and BiOIO3 compounds and interfacial solar desalination by a by Reduced Graphene Oxide-Black TiO2 (rGO-Black TiO2) were investigated. For the visible-light photocatalytic process for dye decolouration, a porphyrin@Bi12O17Cl2 system was applied to successfully degrade Rhodamine B dye in batch experiments, achieving up to 79% degradation within 240 minutes. These results show that more advances and more efficient engineered systems can be achieved by observing nature and how these systems have survived over billions of years. The rGO... [more]

This work presents a comprehensive multiscale model for Solid Oxide Fuel Cells (SOFCs), integrating microscale and macroscale simulations to analyze internal reforming and its impact on overall cell performance. The microscale model [1], [2] captures the intricate mass and charge transport phenomena at the pore scale of porous electrodes, resolving electrochemical reactions at the triple-phase boundaries and modeling chemical reactions at pore spaces. Simultaneously, the macroscale model provides a broader view of the entire cell's behavior by solving the same transport equations on a coarser computational mesh. The multiscale approach is particularly useful for addressing the challenges posed by simultaneous chemical and electrochemical reactions at the anode, which complicate the modeling of internal reforming. To overcome these challenges, a novel approach is introduced [3], spatially separating the regions of chemical and electrochemical activity in the pore scale domain by taking... [more]

Dynamic or Programmable Catalysis is an innovative strategy to improve heterogeneous catalysis processes by modulating the binding energies (BE) of adsorbates on a catalytic surface. The technique enables the periodic favoring of different reaction steps, overcoming limitations imposed by the Sabatier Principle and allowing for higher overall reaction rates, otherwise unattainable. Previously, we implemented a simultaneous simulation approach using the algebraic modeling language Pyomo and the solver IPOPT to obtain cyclic steady state results for a unimolecular reactive system with up to four-order of magnitude increases in computational performance compared to the previously reported sequential approach. The flexibility of the method allowed for the investigation of the influence of forcing signal parameters on system behavior and provided a framework for waveform design. In this study, we use a hybrid framework that combines the sequential and the simultaneous simulation approaches... [more]

Dual function materials (DFMs) integrate CO2 capture and conversion, offering a streamlined approach to Power-to-Gas (PtG) processes. This study develops a cyclic steady-state model for the DFM-based methanation of CO2 using the finite difference method. The model captures the adsorption, purge, and methanation stages and incorporates a semi-implicit numerical scheme for stability and accuracy. Bayesian optimisation is used to explore operational and design parameters to maximise methane productivity, CO2 conversion, and product purity. Multi-objective optimisation reveals key trade-offs among these metrics, while the impact of pressure, hydrogen concentration, DFM weight, geometry and cycle times is systematically evaluated. Results reveal that lower flow rates enhance recovery and purity, while higher flow rates improve productivity. Extended adsorption times favour purity, whereas longer methanation times significantly benefit recovery and productivity. Multi-objective optimisation,... [more]

This study evaluates the potential for computer-aided real-time monitoring and decision-making in pilot-scale ion-exchange chromatography operations using only historical data from the pilot-scale facility. Historical data of flow and conductivity were utilized from students running pilot-scale ion exchanges that resemble industrial ion exchange processes. A Lumped Rate Model (LRM) with a Steric Mass Action (SMA) isotherm was implemented and parameterized to characterize the fixed-bed column. The Discontinuous Galerkin Spectral Element Method (DGSEM), implemented in CADET-Julia, enabled efficient simulation and parameter estimation. Using DGSEM, the LRM with SMA was solved in less time than the sensor measurement frequency. This development allows for the prediction of batch evolution in real time for operators of the ion-exchange column. Despite challenges related to data preprocessing and manual operation inconsistencies, the results demonstrate the feasibility of integrating real-t... [more]

The synthesis of membrane networks to recover components from liquid mixture is challenging due to an extensive array of feasible network configurations and the added complexity of modeling membrane permeators caused by nonidealities in liquid mixtures. We present a mixed-integer nonlinear programming (MINLP) framework for synthesizing membrane networks to recover multiple components from liquid mixtures. First, we develop a physics-based nonlinear surrogate model to accurately describe crossflow membrane permeation. Second, we propose a richly connected superstructure to represent numerous potential network configurations. Third, the two aforementioned elements are integrated into an MINLP model to determine the optimal network configuration. Finally, the effectiveness of the proposed approach is demonstrated through a range of applications.

Mine fires have always been one of the disasters that restrict coal mining in China and endanger the life safety of underground workers. The research and development of new fire prevention materials are undoubtedly important to ensure the safe and efficient production of modern mines. At present, the main inhibiting materials used are grout material, inert gas, retarding agent, foam, gel, and so on. In order to explore the current situation of coal spontaneous combustion (CSC) fire prevention, the existing fire prevention materials were reviewed and prospected from three aspects: physical, chemical, and physicochemical inhibition. The results show that, at present, most of the methods of physicochemical inhibition are used to inhibit CSC. Antioxidants have become popular chemical inhibitors in recent years. In terms of physical inhibition, emerging biomass-based green materials, including foams, gels, and gel foams, are used to inhibit CSC. In addition, CSC fire-fighting materials also... [more]

In this study, Principal Component Analysis (PCA) was applied to discern the underlying trends for 31 distinct MFI (Mobil No. 5)-zeolite membranes of 11 textural, chemical, and operational factors related to manufacturing processes. Initially, a comprehensive PCA approach was employed for the entire dataset, revealing a moderate influence of the first two principal components (PCs), which collectively accounted for around 38% of the variance. Membrane samples exhibited close proximity, which prevented the formation of any clusters. To address this limitation, a subset acquisition strategy was followed, based on the findings of the PCA for the entire dataset. This resulted in an enhanced overall contribution and the revelation of diverse patterns among the membranes and the considered manufacturing factors (total variance between 55% and 77%). The segmentation of the data unveiled a robust correlation between silica (SiO2) concentration and pervaporation conditions. Additionally, a nota... [more]

In this study, nanostructured cerium-doped TiO2 (Ce-TiO2) films with the addition of different amounts of cerium (0.00, 0.08, 0.40, 0.80, 2.40, and 4.10 wt.%) were deposited on a borosilicate glass substrate by the flow coating sol-gel process. After flow coating, the deposited films were dried at a temperature of 100 °C for 1 h, followed by calcination at a temperature of 450 °C for 2 h. For the characterization of sol-gel TiO2 films, the following analytic techniques were used: X-ray diffraction (XRD), differential thermal analysis (DTA), thermal gravimetry (TG), differential scanning calorimetry (DSC), diffuse reflectance spectroscopy (DRS), and energy dispersive X-ray spectroscopy (EDS). Sol-gel-derived Ce-TiO2 films were used for photocatalytic degradation of ciprofloxacin (CIP). The influence of the amount of Ce in TiO2 films, the duration of the photocatalytic decomposition, and the irradiation type (UV-A and simulated solar light) on the CIP degradation were monitored. Kinetics... [more]

Bohai X oilfield has reached the extra-high water cut stage of more than 95%, dominated by the bottom water reservoir. The oilfield mainly adopts horizontal-well exploitation, with the characteristics of high difficulty and low success rate for well water plugging. To solve the above problem, the segmented production technology of horizontal wells was developed to guide oilfield applications and tap their potential. In the segmented design stage, the horizontal section is objectively segmented by drilling condition analysis, optimally based on drilling through interlayers or permeability discrepancy formation, simultaneously combined with the numerical simulation method. When implementing measures, annulus chemical packer materials are squeezed between segments to effectively inhibit the fluid flow between the open hole and the sand-packing screen pipe. Moreover, the packers are used to seal between segments to effectively restrain the flow between the screen and the central tube, achi... [more]

This study investigated the synthesis and functional characteristics of Fe3O4@Ag core−shell nanoparticles, focusing on the impact of amino functionalization on their structural and chemical properties. Utilizing self-assembly methods driven by electrostatic interactions, we achieved the effective adsorption of Ag nanoparticles into Fe3O4 cores previously modified with silane (APTES) or polymer (PEI) precursors. Our results elucidate how the type of amino precursor affects the surface charge and subsequent adsorption dynamics, revealing that PEI-modified Fe3O4 nanoparticles exhibit more substantial Ag nanoparticle adsorption than those modified with APTES. This enhanced adsorption was attributed to the higher density of the amine groups introduced by PEI, which also affected the electrostatic properties of the nanoparticles, as evidenced by their zeta-potential values. Moreover, this study highlighted the role of electrostatic attraction in the self-assembly process, facilitating a cont... [more]

This study aimed to evaluate the sequential hydrolysis of the biomass from unconventional and versatile Y. lipolytica to recover mannoproteins, carbohydrates, and other compounds as well as to determine the antioxidant activity of ultrafiltered fractions. The crude biomass underwent autolysis, and the resulting supernatant fraction was used for mannoprotein recovery via precipitation with ethanol. The precipitate obtained after autolysis underwent acid hydrolysis, and the resulting supernatant was ultrafiltered, precipitated, and characterized. The process yields were 55.5% and 46.14% for the crude biomass grown in glucose and glycerol, respectively. The mannoprotein with higher carbohydrate content (from crude biomass grown in glycerol) exhibited a higher emulsification index of 47.35% and thermal stability (60% weight loss). In contrast, the mannoprotein with higher protein content (from crude biomass grown in glucose) showed a better surface tension reduction of 44.50 mN/m. The tech... [more]

A comprehensive understanding of the mechanical characteristics of deep coalbed methane reservoir rocks (DCMRR) is crucial for the safe and efficient development of deep coalbed gas resources. In this study, the microstructural and mechanical features of the coal seam roof, floor, and the coal seam itself were analyzed through laboratory experiments. The impact mechanisms of drilling fluid and fracturing fluid hydration on the mechanical properties and failure behavior of coal seam rocks were investigated. The experimental results indicate that the main minerals in coal seams are clay and amorphous substances, with kaolinite being the predominant clay mineral component in coal seam rocks. The rock of the coal seam roof and floor exhibits strong elasticity and high compressive strength, while the rock in the coal seam section shows a lower compressive capacity with pronounced plastic deformation characteristics. The content of kaolinite shows a good correlation with the mechanical prope... [more]

Developing thermal storage materials is crucial for the efficient recovery of thermal energy. Salt-based phase-change materials have been widely studied. Despite their high thermal storage density and low cost, they still face issues such as low thermal conductivity and easy leaks. Therefore, a new type of NaCl-Al2O3@SiC@Al2O3 macrocapsule was developed to address these drawbacks, and it exhibited excellent rapid heat storage and release capabilities and was extremely stable, significantly reducing the risk of leakage at high temperatures for industrial waste heat recovery and in concentrated solar power systems above 800 °C. Thermal storage macrocapsules consisted of a double-layer encapsulation of silicon carbide and alumina and a self-standing core of NaCl-Al2O3. After enduring over 1000 h at a high temperature of 850 °C, the encapsulated phase-change material exhibited an extremely low weight loss rate of less than 5% compared with NaCl@Al2O3 and NaCl-Al2O3@Al2O3 macrocapsules, for... [more]

In deep high-geostress and high-temperature environments, understanding the creep deformation of deep coal is of great significance for effectively controlling coal deformation and improving gas control efficiency. In this paper, the Abel dashpot is defined based on the conformable derivative, and a damage variable is introduced into the conformable derivative order, thereby constructing a damaged Abel dashpot. Combining the Weibull distribution and the Drucker−Prager yield criterion, the thermo-mechanical coupling damage variable is defined, and the coupling damage variable is introduced into the damaged Abel dashpot to establish a thermo-mechanical coupling damaged Abel dashpot. Based on the traditional framework of the Burgers creep model, a three-dimensional fractional creep model of deep coal considering the influence of thermo-mechanical coupling damage is proposed. Experimental data on coal creep under different temperatures and stress conditions are utilized to validate the eff... [more]

In response to the issues of poor water flooding efficiency, low oil production rates, and low recovery rates during the high-water-cut period in the low-permeability reservoirs of the Mutou Oilfield, the non-steady-state (NSS) CO2 huff-n-puff oil recovery technology was explored. The NSS CO2 huff-n-puff can improve the development effect of low-permeability reservoirs by replenishing the reservoir energy and significantly increasing the crude oil mobility. Experimental investigations were carried out, including a crude oil and CO2−crude oil swelling experiment, minimum miscibility pressure testing experiment, high-temperature and high-pressure microfluidic experiment, and NSS CO2 huff-n-puff oil recovery on-site pilot test. The experimental results showed that the main mechanisms of NSS CO2 huff-n-puff include dissolution, expansion, viscosity reduction, and swept volume enlargement, which can effectively mobilize the remaining oil from the various pore throats within the reservoir. T... [more]

The proper disposal of antibiotic mycelial residue (AMR) is a critical concern due to the spread of antibiotics and environmental pollution. Pyrolysis emerges as a promising technology for AMR treatment. In this study, we investigated the effect of pyrolysis temperature on the thermal decomposition behavior and product characteristics of avermectin (AV) mycelial residues. Various characterization techniques were employed to analyze thoroughly the compositions and yields of the obtained gas, liquid, and biochar products. The results indicated that most of the organic matter such as protein, carbohydrate, and aliphatic compounds in AV mycelial residues decomposed intensely at 322 °C and tended to end at 700 °C, with a total weight loss of up to 72.6 wt%. As the pyrolysis temperature increased, the biochar yield decreased from 32.81 wt% to 26.39 wt% because of the enhanced degradation of volatiles and secondary reactions of the formed aromatic rings. Accordingly, more gas components were... [more]

Laser cladding technology is an effective surface modification technique. In order to prepare coating with excellent properties on the surface of the cold heading die punch, stellite-6 cladding coating with different proportions of Y2O3 was prepared on the surface of W6Mo5Cr4V2 high-speed steel using laser cladding technology in this paper. The effects of different Y2O3 contents on the macroscopic morphology, microstructure, phase analysis, microhardness, and tribological properties of the stellite-6 coatings were investigated. It was determined that the optimal Y2O3 content for the stellite-6 powder was 2%. The results showed that the coating with 2%Y2O3 had the least number of pores and cracks and exhibited good surface flatness when joined. The microstructure became finer and denser, composed mainly of branch, cellular, equiaxed, and columnar grains. The coating consisted mainly of γ-Co, Fe-Cr, and Co3Fe7 strengthening phases, indicating good metallurgical bonding between the coatin... [more]

Polyhydroxyalkanoate (PHA) polymers are environmentally friendly alternatives to conventional plastics. In support of a circular bioeconomy, they can be produced by growing microbial strains in waste materials, including lignocellulosic biomass, such as Canola fines (straw). In this study, PHA and polyhydroxybutyrate (PHB) production by a selection of seven wild-type actinobacterial strains, including three strains of Gordonia species, were assessed. When grown in defined media and hydrolysates of Canola fines, the highest amounts of PHB were produced by Nocardia gamkensis CZH20T (0.0476 mg/mL) and Gordonia lacunae BS2T (0.0479 mg/mL), respectively. Six strains exhibited a substrate preference for cellobiose over glucose, xylose, and arabinose in the hydrolysates. Analysis of Fourier transform infrared spectra indicated that the strains produced co-polymers of short- and medium-chain-length PHAs. None of the core phaABC genes were found on defined operons in the genomes of the top PHB-... [more]