Additive manufacturing has widened the possibilities of design for gas–liquid packing geometries in recent years, allowing for new unexplored shapes. A novel design approach based on triply periodic minimal surfaces (TPMS), an interesting class of smoothened curved surfaces, led to the conception of new periodic structures with complex geometrical features. The present study aims to assess the applicability

Transport diffusion of the quaternary mixture cyclohexane + toluene + acetone + methanol and most of its binary and ternary subsystems at ambient conditions of temperature and pressure is studied by molecular dynamics simulation. Liquid-liquid phase separation of cyclohexane + methanol extends into the according ternary and quaternary mixtures, rendering them highly non-ideal. Maxwell-Stefan diffusion

The transport of mRNA plays an indispensable role in vaccine drug delivery and emerging therapies. The attachment of lipid nanoparticle encapsulating mRNA (mRNA-LNP) to biological and engineering surfaces is determined by their intermolecular and surface interactions. In this work, the interactions between mRNA-LNP and surfaces with various functional groups were investigated using atomic force microscopy

Catalytic cracking by noble metals is an effective strategy to enhance the cooling capacity of endothermic hydrocarbon fuels (EHFs), but microscopic reaction mechanisms of noble catalysts assisted fuel cracking remain to be elucidated. The reactive molecular dynamics simulation (ReaxFF MD) was employed in this work to investigate the catalytic mechanisms of Pt and Pd in the cracking of a surrogate

Gas-liquid capillary flow finds widespread applications in reaction engineering, owing to its ability to facilitate precise control and efficient mixing. Incorporating compact and regular design with Coiled Flow Inverter (CFI) enhances process efficiency due to improved mixing as well as heat and mass transfer leading to a narrow residence time distribution. The impact of Dean and Taylor flow phenomena

The long-term objective of tandem reaction is to investigate ‘intelligent’ tandem reaction systems akin to living cells. Here we’ve prepared an ‘intelligent’ droplet microreactor for the tandem reaction using droplet microfluidic technology constructing a photoresponsive microfluidic tandem reaction system. The method leverages a three-phase emulsion’s ‘two membranes and three phases’ structure to

Understanding the evaporation and decomposition process of bischofite precursor droplets in a pyrolysis furnace is the prerequisite for designing an efficient spray bischofite treatment facility. However, current research lacks guidance on this behavior. Here, it provided a new theoretical basis for understanding evaporation characteristics and decomposition behavior by introducing the Abramzon-Sirignano

This study aims to utilize the high-speed flow visualization and droplet size analysis technology to experimentally investigate the effects of surfactant concentration and thread induced turbulence modulation on the coaxial jet atomization characteristics. After adding turbulence modulation, a larger initial amplitude appeared on the jet surface, which is the reason for the reduction in breakup length

Piezoelectric inkjet technology has been widely adopted in various industrial applications due to its versatility and compatibility with a wide range of ink chemistries. The driving signal, pivotal in activating the piezoelectric element to expel droplets, significantly influences droplet formation dynamics. Parameters such as droplet size, velocity, breakup time, and the occurrence of satellite droplets

When designing extractive distillation processes, using selectivity and capacity at infinite dilution alone is hard to identify the real optimal solvent with minimal process cost. To overcome this problem, a new process-driven solvent screening approach is developed. As simple and reliable surrogate models, rational functions (algebraic fractions such that the numerator and the denominator are polynomials)

Currently, common two-dimensional (2D) carbon materials composited with Si-based materials as anode for lithium-ion batteries exhibit excellent electrochemical properties. In this study, we presented a one-step synthesis of amino-functionalized mesoporous silica (SiO) nanospheres through self-assembly. Morphology modulation and amino group grafting were performed simultaneously without secondary modification

Present paper reports on the CO methanation (CME) performance of novel Ni catalysts supported on yttria, ceria, and ceria-doped yttria carriers. Catalysts were synthesized using incipient wetness impregnation and precursor nitrate co-decomposition. These systems outperformed on a mass-specific basis an industrial Ni/alumina benchmark catalyst. In addition, this work examines in details the impact of

Alkaline water electrolysis is important for green hydrogen production. We simulate the growth of a single hydrogen bubble on a cathode in a 30 wt% KOH solution in a narrow channel. We develop and use a sharp interface method to solve the Navier-Stokes equations, the species transport equations, and the potential equation for a tertiary current distribution. To investigate the role of the mobility

This paper studies the optimization of product yield for the microbial fermentation process in the presence of model-plant mismatch. The typical “two-step” optimization method involves modifying the model by adjusting its parameters and subsequently utilizing the updated model to optimize product output. However, due to estimability and overfitting problems, it is often impractical to update all available

In the second wind-induced regime, the jet deformations are influenced by aerodynamic instabilities acting on the jet surface. In addition, velocity relaxation in the liquid is an important mechanism with a strong influence on the violent break-up of laminar jets (i.e., the bursting). The exact interplay between the aerodynamic forces and the velocity profile relaxation is insufficiently described

In this study, a constitutive model that is applicable to both dilute and dense regimes for simulating gas-particle flows with polydisperse particles is proposed. In dilute regime, solid stress is closed by kinetic theory of granular flow (KTGF). In dense regime, solid stress is closed by the η(I) rheology. The transition from dilute to dense regimes is realized smoothly by the dynamic blending function

Electrocatalytic nitrogen (N) reduction to ammonia (NH) reaction (eNRR) supplies a promising alternative to the Haber-Bosch technology. However, the dissociation of NN bond hinders its development. Herein, sulfur vacancies are introduced into FeS for promoting N activation and thus stimulating the eNRR progress. Experimental investigations and density functional theory (DFT) calculations reveal that

Pd-based catalysts have been widely applied in selective hydrogenation of phenol. However, avoiding excessive hydrogenation of C=O functional groups is still challenging. Here, we synthesized Pd nanoclusters supported by N-doped C-AlO (Pd/CN-AlO) catalyst for phenol hydrogenation. Remarkably, the cyclohexanone yield shows a volcano trend with the doping of carbon content, where Pd/CN-AlO with carbon

The hydrogenation of vanillin stands as a pivotal platform reaction within biomass conversion processes, presenting a significant challenge in achieving controlled synthesis of different products. Here, we proffer different methodology for elaborately designing the electronic structure of Pt via regulating the strong metal-support interactions (SMSI) between Pt and MoTiC, thereby facilitating the targeted

Metal based Prussian blue composite materials with heterogeneous structures possess substantial potential for enhancing both ionic and charge transfer processes, ultimately expediting electrochemical reaction kinetics for various battery devices. However, the limited bonding between carbon materials and Prussian blue analogues (PBAs) and the uncontrolled nucleation rate of metal component resulted

This study unveils an effective method for detecting Cr(III) and MB dye discoloration using biosynthesized silver nanoparticles obtained from leaves of Alstonia Scholaris (AS-AgNPs). HR-TEM images showed that the mean diameter of AS-AgNPs increased from 14.68 to 37.05 nm after the interaction with Cr(III) ions. The AS-AgNPs show an impressive detection limit of 2.1 nM for Cr(III) and demonstrate high

NETmix is a network mixer comprising mixing chambers interconnected by channels. Recently, a reduced geometry CFD model, the LoopNUB, was introduced for simulating single-phase flow with heat transfer in NETmix by imposing periodic conditions around the four unit cells of the network. This work proposes using LoopNUB, reducing the simulation domain by 2.3 compared to the geometry (ExtendedNUB) previously

Light olefins (ethylene and propylene) have become prominent in chemical industries. Forecasting of the yields of light olefins plays a crucial role in monitoring and optimizing the Methanol-to-olefins (MTO) process. In this work, we introduce an approach for forecasting the yields of ethylene and propylene in the MTO process with the Relevance Vector Machine (RVM) model, which is uniquely enhanced

NaFe(PO)PO (NFPP) cathodes have received significant attention due to the promising theoretical capacity, high average working voltage, and low volume change, but usually suffer from poor rate performance and cycling stability due to their inferior electronic conductivity. Herein, we report a new high-entropy NaFe(NiCrMgCoMn)(PO)PO (NFPPHE) as outstanding cathode materials for sodium-ion batteries

SnS emerges as a promising anode candidate for high-energy–density lithium/sodium-ion batteries, attributed to its substantial theoretical capacity of 1022 mAh/g. However, its practical application faces challenges stemming from intrinsic low conductivity and substantial volume variation during lithium/sodium intercalation and deintercalation processes. To address these limitations, we present a cost-effective

A composite photocatalyst comprising ZIF-67 and ZIF-8 was synthesized using a hydrothermal method. The process entailed the crystallization of ZIF-67 on the ZIF-8 dodecahedron backbone, eschewing the utilization of ligands. The photocatalytic efficiency of the composite ZIF-67-on-ZIF-8 was evaluated through the degradation of oxytetracycline hydrochloride (OTC) under visible and UV light. The results

Bio-purification has been recognized as an effective method of removal of volatile organic pollutants (VOCs), yet exist a technical bottleneck of low removal efficiency in the treatment of high toxicity and low water-soluble VOCs, especially chlorobenzene (CB). Herein, dielectric barrier discharge (DBD) technology was used as a pre-treatment technology, and the effect of process parameters (specific

In the context of the emerging multizone circulating reactor (MZCR) operating with gas–solid phases, maintaining pressure balance is crucial for both reactor stability and achieving intended product quality. In this study, the method of moments, reactor model and pressure balance model are coupled to model and analyze an entire process flow for propylene (co)polymerization, which integrates a pre-polymerization

Microfluidics serves as an interdisciplinary bridge between thermal and engineering fields, offering flexible solutions for addressing heat transport obstacles across diverse sectors. This study explores entropy production in the flow of a third-grade fluid through an inclined microchannel, considering radiation and convective heating effects. The analysis includes various factors such as viscous dissipation

Poly(norbornene)s (PNBs) are great potential candidates for anion exchange polyelectrolytes (AEPs), however, PNBs-based AEPs usually suffer from excessive water sorption. Herein, the underlying mechanism behind high water sorption was proposed by using the quaternized PNBs as a model AEP. With a moderate ionic content of 2.15 mmol/g, the hydrogenated AEP has a high water uptake of 253 % at 25 °C, which

Mass transfer of acoustic cavitation bubble is numerically investigated focusing on ultrasonic frequency. In the present simulation, transport of chemical specie from an acoustic cavitation bubble after rapid bubble compression is modeled. The simulation results indicate that the bubble oscillation is more nonlinear, and the oscillation amplitude becomes larger with sound pressure amplitude, ultrasonic

A series of sustainable surfactants derived from oleic acid have been synthesized and tested for their ability to form high internal phase emulsions (HIPEs) for liquid explosives. Two surfactants have been highlighted for their ability to form stable ‘double salt’ (ammonium and calcium nitrate) emulsions. These stabilizers can be prepared at kilogram scale in either one or two steps from commercially

Understanding the pathogenic crystallization of calcium oxalate (CaOx), a major constituent of kidney stones, is crucial in developing effective treatment strategies. In this work, the interactions between lysozyme and CaOx during crystallization have been investigated. Further investigations into the crystal morphology, size, quantity, and nucleation time of the lysozyme have been designed. The results

In this work, a MXene composited cysteine-grafted hydroxyethyl methacrylate hydrogel (PHGC/MXene) was successfully synthesized, exhibiting excellent cycle stability and high selectivity toward ionic dyes at different pH. In mixed dyes system, PHGC/MXene exhibited remarkable adsorption selectivity and excellent property of pH-responsivenes for methyl blue (AB93) at pH=2.0 and for methylene blue (MB)

Micromixing and fluid shear stress significantly affect the nucleation and growth of crystals during the precipitation process. The jet-flow high shear reactor (JFHSR) has strong shear rate and high localized energy dissipation rate, making it promising for applications where the size and the morphology of crystals need to be modified. In this paper, the micromixing properties of JFHSR were first investigated

Pyrolysis is a potential approach to treat post-consumer waste natural rubber (NR), however, unclear pyrolysis mechanism restricts its actual utilization. In this work, thermal degradation of NR was investigated combining dynamical method with pyrolysis on the infrared-heating fixed-bed reactor. Results show that thermal degradation of NR is an apparently exothermic and multistep reaction, tar yield

Synthesis of desulfurization solvent network (DSN) can reduce the solvent circulation and the energy consumption for solvent regeneration. Based on the desulfurization process characteristics, this work proposes a novel graphic to explore the operating limitations of a desulfurization unit. A feasible operating window of the desulfurization unit is presented with three boundary lines to constrain the

This study investigates the cracking of waste engine oil (WEO) using bentonite clay (BC) activated through acid and thermal methods, as well as with Zn-doped BCs. Acid activation with 1 M HCl and Zn doping did not alter the BC catalyst’s structure. XRD and SAED analyses confirmed the crystallinity, while TEM showed partial destruction of the layered structure. XRF analysis indicated reduced Al and

The Structured Laser Illumination Planar Imaging (SLIPI) technique received significant attention in recent years due to notable improvements in the measurement of droplet size and the visualization of internal structure in both dilute and dense sprays. However, despite the improvements, the technique remains limited to these microscopic characteristics of the spray, primarily due to the complexity

The development of wearable biosensors is intrinsically linked to the properties of their constituent materials. Hydrogels, recognized for their multifunctional characteristics, have become pivotal in advancing these sensors. Notably, Polyvinyl alcohol (PVA) hydrogels have shown significant advancements due to their unique properties. Integrating these hydrogels into wearable biosensors enhances their

The limited understanding of intricate mesoscale bubble structures in stirred tank reactors under forced convection poses significant challenges to the design and optimization of related agitation systems. In this study, the coupled level set with volume of fluid (CLSVOF) method is employed to investigate bubble dynamics and macroscopic hydrodynamics in a gas–liquid stirred tank after model validation

Public concern about poly- and perfluoroalkyl substances (PFAS) in the environment has been raised due to their potential toxicity and environmental endurance. Adsorption using granular activated carbon (GAC) is a widespread strategy to remove PFAS. Herein, regeneration of PFAS-saturated GAC was studied and organic/inorganic mixed solutions were used to regenerate exhausted GAC. Optimization experiments

Electrochemical synthesis of urea holds a significant importance in the energy landscape, however, the lack of efficient electrocatalysts is the main bottleneck. In this study, 40 single-atom alloys (SAAs) based on Cu(100) and Cu(111) surfaces have been systematically investigated as electrocatalysts for CO and N co-reduction to produce urea utilizing first-principles calculations. A promising single

This study introduces a novel Fe@MoS catalyst for the direct deoxygenation of phenol, key to lignin’s catalytic conversion into aromatic hydrocarbon bio-oil. Through density functional theory (DFT) calculations, we have dissected the electron transfer and activation barrier for the CO bond’s direct cleavage over the Fe cluster. A pivotal activation mechanism was uncovered, characterized by the formation

We present a continuous flow strategy for synthesizing a high-purity primary explosive, silver acetylide-silver nitrate (SASN), using a 3D-printed acetylene bubble generator coupled with a vibration device and a coiled tubular reactor. The mass transfer enhancement by the active mixing provided by vibration and Dean vortices in the coiled reactor mitigates the deposition of SASN particles on the reactor

Steel production can be decarbonized by utilizing direct reduced iron (DRI) shaft furnaces that use green hydrogen or a mixture of green hydrogen and natural-gas-derived syngas. To further the implementation of these steel decarbonization methods, the development of a physics-based dynamic model of a DRI shaft furnace is presented and its applications are shown through transient case studies. The model

A 1:10.3 water model was constructed by geometrically scaling down an industrial bottom-blown furnace (BBF) used in the Shuikoushan (SKS) lead reduction process. An innovative method was devised, which combines a chemical decolorization technique with an image analysis method rooted in the RGB colour model, to visualize the mixing characteristics of gas–liquid two-phase flow and quantitatively assess

Reactive distillation integrates reaction and distillation to achieve process intensification. And the increasing process complexity urgently requires fault diagnosis system to ensure its safe and efficient operation. However, establishing fault diagnosis model is facing intractable challenges, e.g. scarce labeled data, operating mode changeover due to product proportion variation. To tackle absent

Strategies for the rapid and efficient removal of fluoridated industrial wastewater are currently lacking. Herein, monolayer calcium-doped layered yttrium hydroxide (Ca-Y LRH) was synthesized through formamide exfoliation, and its removal of fluoride reached equilibrium within 4 min. The adsorption kinetics fit the pseudo-second-order kinetic model with a faster adsorption rate (K = 0.22 mg g min)

Titanium-based lithium ion-sieves (HTiO) with the layered structure is an excellent adsorbent for lithium recovery from brines, since it has a high theoretical Li ions adsorption amount (∼142 mg/g) and a stable structure under acid regeneration. However, the formation of the strong H–O bonds in HTiO leads to a greater energy barrier for re-adsorption of lithium ions, so it would be difficult to reach

Entropy Generation Modelling (EGMod) is the topic dealing with the calculation of entropy sources in real processes. It is gaining ground since the entropy generation rate aggregates all irreversibility sources through a meaningful combination allowing to evaluate the energy-efficiency and sustainability of a given operation. Several EGMod approaches are reported in literature and are based on 1D process

We have presented in this work that silicon nanoclusters (Si NCs) embedded in silicon nitride (▪) can be synthesized by vacuum ultra-violet irradiation of perhydropolysilazane (PHPS) at room temperature. The formation of Si NCs is first predicted by reactive molecular dynamics (ReaxFF-MD) simulations based on a self-developed Si/N/H force field. Then the existence of Si NCs is further verified by photoluminescence

The conflict between macroporous structure and high specific surface area strongly limited the dynamic adsorption performance of chromatographic media. Here, macroporous and high-specific-surface-area cellulose microspheres (PCMs) are prepared by using semi-dissolved chitosan as a dual-functional template and subsequently functionalized with diethylaminoethyl (DEAE) as anion exchangers for protein

The acidity and pore structure of zeolite catalysts play a crucial role in the selectivity and stability of C4 alkylation due to the synergistic effect of reaction activity and diffusion. Herein, the effect of three acidic beta zeolites with different Si/Al ratios on adsorption, diffusion, and catalytic performance was studied using experiments and molecular simulations. The beta zeolite with the lower

Coal pyrolysis essentially involves the decomposition chemical reaction of organic matters in coal under the drive of thermal fields. This heavily depends on the directed dissociation of different types of chemical bonds in coal macrostructures. The mechanism of temperature field regulation of various chemical bond dissociation during coal pyrolysis has not been obtained. The quantitative and intuitive

This paper establishes a kinetic model for the polymerization and condensation occurring during the melt transesterification of bisphenol A (BPA) and diphenyl carbonate (DPC). The model is based on molecular fragments and functional groups, treating polymers as an assembly of four types of chain segments. This study delves into the reaction mechanisms underlying the polycondensation of BPA and DPC

Porous silicas have been extensively investigated as amine carriers for the production of CO adsorbents, while few studies demonstrated that as-synthesized silicas (without template removal) can also serve as good amine carriers for efficient CO capture. This raises a fundamental question of whether the time-consuming and energy-intensive process of removing the template from as-synthesized silicas

The optimization of an industrial-scale ammonia production reactor is studied in the present work by re-designing the ammonia synthesis reactor and using a membrane. After simultaneous modeling and simulation of the ammonia synthesis reactor and the membrane unit, the maximization of ammonia production rate was investigated. The simulation results for a single pass through the reactor showed that removing