Diffusion Reaction Research Articles

Developing three-dimensional hydrophobic photocatalysts to enhance mass transfer for promoting hydrogen peroxide production

Photocatalytic oxygen reduction reaction (ORR) is a promising approach for hydrogen peroxide (H2O2) production to alternative conventional anthraquinone process. However, the slow O2 diffusion and low-efficiency water oxidation reaction (WOR, limitation of protons) pathways have restricted the H2O2 production efficiency of organic photocatalysts. Therefore, a promising strategy to develop photocatalysts with three-dimensional (3D) architectures possessing high O2 diffusion, high-efficiency WOR pathway, and quick H2O2 desorption is desirable. Herein, a hydrophobic two-dimensional porous organic polymer (2D-POP) based on tetraphenylethylene (TPE) was synthesized as the building block. 3D-POPs (TPE-2 and TPE-3) were subsequently developed through the Friedel-Crafts alkylation reaction to regulate the O2 adsorption and optical properties. The 3D architectures allow O2 to diffuse into the interlayers, leading to efficient extraction of O2 from air, thus an excellent H2O2 production rate of 2.57 mmol g−1 h−1has been achieved by TPE-2 in air and without sacrificial agents, which only decreases by 4% compared to that in O2 due to a suitable specific surface area, good photoelectric properties, and excellent mass transfer of O2, H+, and H2O2. Furthermore, the H2O2 production rate of TPE-2 reaches 2.67 mmol g−1 h−1 in a triphasic system in air, which is higher than that in a traditional diphasic system, and the concentration of H2O2 reaches 1.80 mmol L−1 h−1. Additionally, by adding external Fe2+ or Fe3+ to make the utmost of photogenerated H2O2 and trigger the in-situ Fenton reaction for the formation of ·OH, TPE-2 exhibits extraordinary photodegradation efficiency toward representative organic pollutants, reaching > 99% removal within 60 min for bisphenol A and 2,4-dichlorophenoxyacetic acid with high concentrations (200 ppm).

Dispersion, solid solution, and covalent bond coupled to strengthen K4169/TiAl composite brazed joints: First-principles and experimental perspective

Ni/TiAl composite brazed joints could significantly reduce the aircraft's weight. However, low interfacial adhesion, coarse and brittle-hard intermetallic compounds (IMCs) seriously limited the application of Ni/TiAl composite joints in the next generation of aerospace applications. So enhanced K4169/TiAl composite joints were investigated by vacuum brazed with (Ni53.33Cr20B16.67Si10/Zr25Ti18.75Ta12.5Ni25Cu18.75) composite filler metal (CFM) designed based on cluster-plus-glue-atom model. The shear strength of the joint reached 485 MPa, comparable to the 491 MPa of TiAl substrate. The flat and brittle-hard diffusion reaction layer between Zones I and II was eliminated, simultaneously generating CrB4 dispersion strengthening due to the CFM developed with the interfacial solid-liquid space-time hysteresis effect. In Zones II and III, IMCs all transformed into Niss(Cr,Fe)[0–88], Niss(Ti, Al)[004], and Niss(Zr,Si)[11–2] of circular and oval shapes through isothermal solidification. Meanwhile, the residual stresses and hardness were distributed in reticulated cladding characteristics. Thereby, lattice distortion led to solid solution strengthening and increased plastic toughness through crack termination and bridging mechanisms, which inhibited dislocations from plugging and crack propagation. Various interfaces in Zone Ⅳ were regulated into semi- and coherent interfaces. Ni3(Ti,Al)/(Ni,Ti,Al) and (Ni,Ti,Al)/AlNi2Ti were composed of higher interfacial bonding energy (2.771 J/m2, 2.547 J/m2) and Ni-Ni covalent bonds. Interfacial covalent bonding and large interfacial bonding energy coupling strengthened Zone IV. Consequently, cracks initiated at the (Ni,Ti,Al)[013]/Ti3Al[010] and expanded rapidly into TiAl substrate. Therefore, applying this method to design CFMs and regulate the phase, grain morphology, and interface's fine structure could provide new pathways for dissimilar hard-to-join metals.

A self-organized sandwich structure of chromium nitride for ultra-long lifetime in liquid sodium.

The development of fast neutron reactors with improved efficiency and sustainability, being a tangible solution to the large-scale utilization of nuclear energy, serves as a critical step prior to the commercialization of fusion energy. These reactors use liquid metal coolants, which can weaken the durability of metallic components. Conventional design of protective coatings counts upon thermodynamics, which often overlooks the kinetic factors such as structural evolutions, resulting in deteriorated coating properties. Herein, we present a novel interface-engineering strategy involving the control of the phase transformation direction and interface diffusion reaction. Through iterations of self-organization, desired surfaces and interfaces can be achieved for materials used in harsh environments. Specifically, a CrN-coated steel sample with an interfacial Cr layer was designed and fabricated. After ultra-long (up to 6000 h) immersion in liquid sodium, the CrN/Cr coating structure was converted into a sandwich Cr2N/CrN/Cr2N structure dynamically. As a consequence, the coating system exhibited enhanced properties, namely increased surface hardness (by ∼36%), reduced coefficient of friction (by ∼13%), and enhanced interfacial adhesion (by ∼37%). Thus, the proposed strategy can guide the future design of robust coatings with ultra-long service life in harsh environments.

Interfacial characteristics and thermal stability of polymer-derived SiCf/Ti composite fabricated by powder hot isostatic pressing

The novel SiCf/Ti composite is prepared by hot isostatic pressing (HIP) with polymer-derived (PD) SiC fiber and powder titanium alloy as raw materials in this work. The interfacial characteristics and thermal stability of the PD SiCf/Ti composite have been systematically investigated. The interfacial properties of the PD SiCf/Ti composites are quantified to discuss the interfacial reaction mechanisms and kinetics. The results show that with the proposed HIP process, the powder matrix can be near-fully dense, and the matrix and SiC fiber are well bonded with a uniform interfacial layer. The major interfacial products are C-Ti compounds and Si-Ti compounds, which are formed by atomic diffusion reaction. During subsequent thermal exposure conditions, the interfacial layer growth is temperature-dependent and diffusion-controlled, following the parabolic relation and Arrhenius law. The frequency factor k0 is 102–103 times lower than that in the chemical vapor deposition (CVD) SiCf/Ti composites, showing better interfacial thermal stability. After thermal exposure, the element diffusion becomes significant, and the microhardness of the near-interface zone is noticeably greater than the matrix microhardness because of the atomic diffusion of C. The microhardness of both the matrix and near-interface zone reaches the highest value after 900 °C/9 h thermal exposure. It is concluded that the PD SiCf/Ti composites with good thermal stability can be successfully fabricated by powder HIP.

Particle‐based MR modeling with diffusion, microstructure, and enzymatic reactions

AbstractPurposeTo develop a novel particle‐based in silico MR model and demonstrate applications of this model to signal mechanisms which are affected by the spatial organization of particles, including metabolic reaction kinetics, microstructural effects on diffusion, and radiofrequency (RF) refocusing effects in gradient‐echo sequences.MethodsThe model was developed by integrating a forward solution of the Bloch equations with a Brownian dynamics simulator. Simulation configurations were then designed to model MR signal dynamics of interest, with a primary focus on hyperpolarized 13C MRI methods. Phantom scans and spectrophotometric assays were conducted to validate model results in vitro.ResultsThe model accurately reproduced the reaction kinetics of enzyme‐mediated conversion of pyruvate to lactate. When varying proportions of restrictive structure were added to the reaction volume, nonlinear changes in the reaction rate measured in vitro were replicated in silico. Modeling of RF refocusing effects characterized the degree of diffusion‐weighted contribution from preserved residual magnetization in nonspoiled gradient‐echo sequences.ConclusionsThese results show accurate reproduction of a range of MR signal mechanisms, establishing the model's capability to investigate the multifactorial signal dynamics such as those underlying hyperpolarized 13C MRI data.

Regularity and wave study of an advection–diffusion–reaction equation

In this paper, we investigate the optimal conditions to the boundaries where the unique existence of the solutions to an advection-diffusion-reaction equation is secured by applying the contraction mapping theorem from the study of fixed points. Also, we extract, traveling wave solutions of the underlying equation. To this purpose, a new extended direct algebraic method with traveling wave transformation has been used. Achieved soliton solutions are different functions which are hyperbolic, trigonometric, exponential, and some mixed trigonometric functions. These functions show the nature of solitons. Two and three-dimensional plots are drawn using different values of parameters and coefficients for the comparison and behavior of solitons as combined bright-dark, dark, and bright solitons.

Investigation of the Thermokinetic and Thermodynamic Parameters of Biodiesel and Associated Oil from Palm Kernel Oil During Thermal Degradation

ABSTRACT This study investigates the kinetic and thermodynamic parameters of the thermal degradation of biodiesel produced from low-grade palm kernel oil. In this work, biodiesel was produced through a two-step transesterification from a palm kernel oil having a free fatty acid content of 5.7%. The first step uses 25% methanol (wt% of palm kernel oil) and 1% sulfuric acid (wt% of palm kernel oil) to reduce the free fatty acids content to 0.3% within 30 min reaction time. In the second step, a methanol-to-oil molar ratio of 6:1 and 0.6% (wt% of palm kernel oil) of KOH yielded a palm kernel oil conversion of 96.96% after 30 min reaction time. The palm kernel biodiesel was analyzed using Fourier Transform Infrared spectroscopy, gas Chromatography tandem mass spectrometry, nuclear magnetic resonance spectroscopy (1H and13C), and thermogravimetric analysis. The thermal stability of palm kernel biodiesel was assessed through the kinetic and thermodynamic parameters of biodiesel thermal decomposition using isoconversional techniques. The Flynn-Wall-Ozawa, Kissinger-Akariha-Sunose, and Starink models were used to evaluate the kinetic parameters, while the Coats and Redfern technique was used to forecast the most probable mechanism of the palm kernel biodiesel thermal degradation. The average activation energies of 108.60 kJ mol−1, 107.75 kJ mol−1 and 95.77 kJ mol−1 using the Flynn-Wall-Ozawa, Kissinger-Akahira-Sunose, and Starink methods, respectively. FWO method best described palm kernel oil and biodiesel decomposition, with the highest R2 values of 0.94 for the oil and 0.93 for biodiesel The results obtained from the thermodynamic study (ΔH = 218.48 kJ.mol−1, ΔG = 200.05 kJ.mol−1 and ΔS = 27.10 J.mol−1.K−1) revealed that the biodiesel thermal degradation was an endothermic, non-spontaneous process governed by a three-dimensional diffusion reaction mechanism.

Selective extraction of Li and Mn from spent lithium-ion battery smelting slag: Insights from isomorphous replacement in minerals

Recycling the high content of valuable metal elements contained in spent lithium-ion batteries (SLIBs) has attracted significant interest. By leveraging the concept of substitution of isomorphous replacement in earth minerals, this study proposes a novel approach for the selective extraction of Li and Mn from the artificial spodumene-type lithium-rich slag comprising LiAlSi2O6 and Mn2SiO4 through two-step selective roasting process with Na2SO4 and CaCl2, respectively. The thermodynamic calculations confirmed the feasibility of selective Li extraction by Na2SO4 roasting, with the experimental results showing that over 99 % Li was preferentially extracted as LiNaSO4. In the subsequent CaCl2 roasting step for Mn recovery, the Mn2SiO4 was effectively transformed into soluble Na2MnCl4, achieving a maximum Mn extraction efficiency of 86.5 %. The leaching kinetics of the Na2SO4 roasting products were investigated, revealing that the leaching of Li was governed by diffusion and chemical reactions in line with the shrinking core model. Characterization methods such as XRD, SEM, XPS, and TG-DSC were employed to reveal the phase transformation mechanisms of Li and Mn during Na2SO4 and CaCl2 roasting, respectively. The proposed process introduces a novel paradigm for its remarkable selective recovery of Li and Mn from SLIBs smelting slag.

Role of reactive transport in the alteration of vitrified waste packages: the MOS model

The MOS model (acronym coming from the French MOdèle Simplifié) was born from the desire to have a simple tool that can quantify the contribution of the diffusive reactive environment to the alteration of a vitrified nuclear waste package in deep geological disposal conditions. In the model, this environmental contribution consists partly of the ability of iron, metallic casing corrosion products, and argillite to consume silicon, and partly of the brake on diffusive transport provided by silicon through the successive layers of environmental material. It is a modeling tool serving as an intermediary between operational modeling for the calculation of the source term from the glass, mathematically more simple and giving higher upper margins, and models that use geochemistry and transport, giving greater accuracy for the interactions between glass and its environment. The goal of the MOS model is to calculate the possible impact of silicon reactive diffusion on the alteration rate within the different layers of material surrounding nuclear glass. This article lists the simplifying hypotheses on which the MOS is based, presents the digital resolution method for an environment consisting of several successive layers with different reactivity and transport properties, and explains the model’s implementation.

Fast diffusion and stable topotactic reaction in single crystal conversion anode

Conversion electrodes typically have high theoretical specific capacity, but mostly suffer large structural changes during charge/discharge and result in poor cycling stability. The optimization of the polycrystalline materials is the mostly used strategy, however, these polycrystalline materials are intrinsically vulnerable to grain-boundary (intergranular) fracture caused by the anisotropic volume change during sodiation/desodiation, resulting in rapid impedance growth and capacity decay. Herein, we propose an alternative pathway to design single-crystal materials as potential conversion anodes. As an example, SnO2 with different crystallinities is successfully synthesized via solvothermal methods and compared to determine the implications of different crystallinity for the electrochemical properties of conversion anodes. It is demonstrated that the single-crystal SnO2 not only has faster Na+ diffusion dynamics but also maintains structural stability via topotactic reaction. Further optimization of the electron conduction and structural robustness is realized by uniformly covering a graphitic carbon shell on the surface of single-crystal SnO2 nanosheets. The modified single-crystal SnO2 exhibits a high reversible capacity of 436.2 mA h g–1 and maintains a high capacity of 257.1 mA h g-1 and remarkable capacity retention of about 98.9% after 9000 cycles at 5000 mA g-1. The deep understandings of the topotactic reaction in single crystal conversion anode in this work provide a theoretical foundation and new direction for further developing electrode materials with excellent electrochemical performance, especially high rate capabilities, and long cyclability.

Complete synchronization of two spirals by a messenger wave in a reaction diffusion system

Synchronization phenomena are ubiquitous in nature. They can be observed in physical, chemical, and biological systems. In the present study, we examine synchronization phenomena in chemical reaction–diffusion systems in the experimental Belousov–Zhabotinsky reaction. We study how two counter-rotating spirals pinned to unexcitable heterogeneities separated by a wall interact with a third free spiral of higher frequency. We found that the latter, which we call the messenger wave, synchronizes the two non-interacting pinned spirals. We also carried out numerical simulations of a model system with Barkley’s reaction–diffusion equations and found corroborating results.

Transient thermal convective and radiative diffusion–reaction of magneto‐metallic Brinkman‐type nanofluid flow with isothermal and ramped temperature impacts

AbstractFluid‐containing nanoparticle research is well‐known for its heat transmission properties due to real‐world applications in various thermal systems. This demonstration shows how time‐dependent magneto‐hydrodynamic (MHD) Brinkman‐type nanofluid can flow through a vertical oscillating absorbent plate immersed in a porous environment. The governing dimensional partial differential system of equations is translated into a non‐dimensional partial differential system with applicable scaling variables. The transient equations governing nanofluid flow's momentum, thermal and mass are solved using the finite semi‐discretization difference line method. The obtained outcomes are validated by comparing them with previous works. Graphical resolutions for momentum, heat, and mass distribution fields are presented to examine essential physical terms with the isothermal and ramped temperature impacts. It was found that magnifying the Brinkman parameter and magnetic parameter brings in a decrement in fluid velocity. In contrast, reversal deportment is exposed with an enlargement of permeability parameters and thermal and solute buoyancy effects. Reynold's number has shown a declining impact in the fluid velocity, but time progress unveiled a contrary tendency. The sprouting radiation parameter deepens the fluid temperature, whereas the rising heat absorption parameter curtails the fluid temperature. The fluid concentration deflates for growing Schmidt number and chemical reactive agent. The wall friction increased with the porosity parameter but has shown a reverse trend with magnetic and Brinkman parameters. Increasing the Prandtl number and heat‐consumption parameter helps to raise the temperature gradient. The concentration gradient lessened on augmentation of chemical reaction and Schmidt number.

Large eddy simulation analysis of a model reactive tracer through spatial filtering

Large eddy simulations (LES) provide a methodology for both analyzing and simulating multi-scale flows when the smallest scales of motion cannot be resolved. Within environmental flows there exist numerous biogeochemical processes involving tracers undergoing reactions. In this study, we perform an a posteriori LES analysis on a direct numerical simulation of an idealized model reactive tracer subjected to three-dimensional turbulence induced by a Rayleigh–Taylor instability. The governing equations, including an advection–diffusion–reaction equation for the reactive tracer, are filtered, and the resulting sub-filter-scale terms are expressed in terms of interactions between scales. The procedure is demonstrated for a generalized degree N polynomial reaction function. Various spectral filters are applied to the data and compared. The preferential choice is to use the widest filter possible with a smoothed cutoff. The sub-filter-scale reaction term that results from filtering the reaction function is considered for each of the filter choices. When using a particularly harsh filter, local balances are found for the resolved scale and cross-scale components of the sub-filter-scale reaction term. The same result is shown for the vertical sub-filter-scale flux for both a reactive and a passive tracer. The components of the sub-filter-scale reaction and vertical flux terms involving interactions at the sub-filter-scale do not show any evidence of local balances and are distributed around the fine turbulent structures in the flow. This suggests that parameterizations for the sub-filter-scale terms would benefit from considering event specific dynamics.

In-situ synthesizing Al–Y precipitates in Mg–3Y/Al composites for enhancing high-temperature tensile properties

Mg–3Y/Al composites were produced through accumulated rolling bonding. During annealing, Al–Y precipitates were synthesized in-situ within the Mg–3Y/Al composites through solid diffusion reactions. In these composites, the volume fraction of the interface layer containing abundant Al–Y precipitates can reach approximately 74% after three passes of accumulated rolling bonding and diffusion annealing. At room temperature, the Mg–3Y/Al composite exhibits increased strength (∼273.9 MPa) but reduced ductility (∼3.5%) compared to the base Mg–3Y alloy (∼191.0 MPa, ∼30%), due to the presence of numerous Al–Y precipitates and residual dislocations. These Al–Y precipitates display remarkable thermal stability, maintaining their size without significant coarsening even after annealing at 400 °C for 1–4 h, thereby contributing to the exceptional thermal stability observed in Mg–3Y/Al samples. After annealing at 400 °C for 4 h, the tensile strength of the Mg–3Y/Al samples remained unchanged, while the ductility increased to 8.5%. At 300 °C, the Mg–3Y/Al composite demonstrates exceptional high-temperature strength (179.9 MPa), significantly surpassing that of the original Mg–3Y alloy (110.6 MPa). Moreover, compared to the original Mg–3Y alloy and magnesium alloys reported in the literature, the Mg–3Y/Al composite exhibits a higher RE-equivalent strength at 300 °C. This enhanced strength is primarily attributed to precipitation strengthening induced by fine Al–Y precipitates. These findings underscore that introducing fine Al–Y precipitates through a solid diffusion reaction is an effective approach for achieving outstanding high-temperature strength in magnesium alloys.

A sixth-order finite difference method for the two-dimensional nonlinear advection diffusion reaction equation

A novel higher-order finite difference method is developed to solve the two-dimensional nonlinear advection diffusion reaction equation. Firstly, a new five-point sixth-order finite difference scheme is proposed to discretize spatial derivatives and the sixth-order backward difference method is applied to teat temporal derivative. As a result, a new fully implicit scheme with sixth-order accuracy in both time and space is proposed. Subsequently, for the calculation of the starting step of the sixth-order backward difference method, the Crank-Nicolson method combined with the Richardson extrapolation technique is employed to obtain the equivalent temporal accuracy as the main scheme. Finally, the accuracy and reliability of the presented method are validated through various numerical examples.

Effect of Microstructure on Energy Release Characteristics of Al/Ni Energetic Structural Material Prepared by Cold Spraying.

Al/Ni energetic structural material with both high strength structural properties and high energy release functional properties can undergo a strong exothermic reaction under heating or impact loading conditions. In order to investigate the influence of microstructure on the mechanical properties and energy release characteristics of the Al/Ni energetic structural material, the materials with different Ni contents were prepared by cold spraying. With the increase of Ni particles, the microstructure inside the energetic structural material gradually changes from a continuous network structure of Al to a continuous network structure of Ni. The contact between Ni particles will make the stress transfer more uniform during the compression process of the energetic structural material, which enhances their strength. The results of heat-induced exothermic and shock-induced energy release show that the Al/Ni energetic structural material exhibits the best exothermic performance when Ni particles are uniformly dispersed and there are enough Al and Ni to make the material completely transform into the AlNi phase. The increase in the contact interface between Al and Ni particles facilitates the occurrence of a solid/solid reaction exothermic reaction between Al and Ni as well as the diffusion of Ni into the Al melt to generate the AlNi phase. The formation of the Ni continuous phase will lead to a reduction in the contact interface between Al and Ni, as well as an increase in porosity, which will result in a decrease in the amount of heat released during the diffusion reaction. This study will provide insights into the preparation of an Al/Ni energetic structural material with excellent properties.

Analytical assessment based on radiative-magnetized nanomaterial viscoplastic flow configured by cylindrical regime with Darcy–Forchheimer porosity, Joule heating and chemical reaction

Nanotechnology has turn out to be a focal point, disseminating its stimulus across distinct realms of technology, science and industry, making its mark in our routine inhabits. Nanoparticles are deployed in numerous industries encompassing bio-fuels production, bio-remediation, coating, solar film, crops production, photonic crystals, material science, cosmetics and drugs because of their characteristics like higher reactivity, catalytical activity, morphology and higher adsorption capacity. In this theoretical investigation, analytical simulations are carried out for mixed convective viscoplastic nanomaterial configured by permeable elongating surface. Flow is electrically conducting and thermally radiative. Transportation expressions include multi-physical effects like Brownian diffusion, thermal source, thermophoresis and chemical reaction. Darcy–Forchheimer (D–F) porosity aspect for non-Newtonian (viscoplastic) model is introduced. Boundary-layer incompressible stretched flow is modeled deploying Prandtl’s concept. Relevant dimensionless variables are employed to obtain ordinary differential expressions from the partial ones and homotopy algorithm is deployed for computational analysis of such expressions. Consequences of dimensionless expressions occurring in transformed differential systems are evaluated via graphs. We noticed that increasing radiation factor engenders higher temperature. Besides the nanoparticles concentration diminishes when Brownian diffusion and solutal Biot factors are enlarged.

Effects of atmosphere and stepwise pyrolysis on the pyrolysis behavior, product characteristics, and N/S migration mechanism of vancomycin fermentation residue

Vancomycin fermentation residue (VFR) urgently needs proper treatment due to its complex and hazardous nature. Pyrolysis is a promising treatment method, while the product characteristics of VFR pyrolysis remain unclear. Therefore, the influence of different atmospheres and stepwise pyrolysis (including one-stage reaction in N2 or CO2 and two-stage reaction in N2) on pyrolysis behavior, product characteristics, and N/S migration mechanism during VFR pyrolysis were investigated for the first time in this work. The results showed that VFR mainly decomposed at 180–600 °C, forming non-condensable gas, bio-oil, and biochar. The main released gases included CO2, H2O, NH3, HCN, SO2, and H2S, whereas the N-containing pollutant gas, notably NH3, should be focused due to its high emission (>10 %). Bio-oil was rich in N-containing compounds with a content exceeding 46 %, mainly consisting of Indolizne (9.2–11.5 %), 5H-1-Pyrindine (5.0–9.9 %), and Indole (8.4–9.0 %), and 9-Octadecenamide, (Z)- (1.8–10.1 %). Moreover, the effects of different conditions on the product characteristics were as follows: For the one-stage reaction, compared to N2, the CO2 atmosphere promoted the formation of alcohols (intended product, increasing 2.2–14.6 %), whereas the two-stage reaction in N2 inhibited alcohol production (decreasing 1.1–2.5 %). At CO2 condition, the harmless temperature of VFR reduced from 600 °C (pyrolysis in N2) to 400 °C. Both CO2 (increasing 0.6–1.5 %) and the two-stage reaction in N2 (increasing 0.4–1.0 %) retained more N in the solid. Kinetics showed that the pyrolysis process of VFR conformed to diffusion models and reaction order models (F2/D1/F3/D1 for N2 and F2/D2/F3/D1 for CO2). The VFR transformed to the chemicals and fuels mainly through the deamination, desulfurization, dehydration, decarboxylation, and dehydrogenation reactions. This work provides guidance for harmless disposal and resource utilization during VFR pyrolysis.

Effect of vascular compression and drug injection time on thrombolytic therapy: Numerical simulation and validation

Venous thromboembolism (VTE) has been occurring frequently in human society. There is an urgent need to study the influence of several factors on thrombolytic therapy, such as the effects of vascular pressure levels (VPL) and the drug injection time (DIT). Considering blood as a non-Newtonian fluid, valve as a hyperelastic material, and thrombus as a porous medium, a new numerical simulation model of biofluid mechanics incorporating fluid–solid coupling phenomena and biochemical substance reactions is established based on the N-S equations and the convection–diffusion reaction equations. Then, a unique in vitro experimental platform is established to verify the correctness of the constructed mathematical model. The results showed that vascular compression resulted in significant differences in blood flow status localized within the vessel. Vascular compression causes the blood boosting index to fluctuate and the valve displacement values are 135% and 158% greater than the lower VPL, respectively. At the same time, vascular compression weakened vortex intensity, accelerated material transport and response, and improved the treatment. Compared with low VPL, the therapeutic efficacy increased by 7% and 15%, respectively. In addition, when the dose of the drug is high, different injection times can increase the therapeutic effect to different degrees, with a maximum difference of 12%. Our in vitro experiments are similar to the results obtained by numerical simulation, which can verify the reliability of numerical simulation. The computational model proposed and the experimental platform designed in this study have the potential to assist in clinical medication prediction in different venous thromboembolism patients.

Numerical modelling of interspecies electron transfer in anaerobic digestion using multiple electron donors for methane production

Direct interspecies electron transfer (DIET) is an efficient approach to enhance methane production in syntrophic metabolism during anaerobic digestion; yet a quantitative understanding of DIET mechanisms between exoelectrogens and electrotrophic methanogens is still lacking. This study presents a novel diffusion–reaction multi-physics model to simulate interspecies electron transfer between rod-shaped exoelectrogens and spherical electrotrophic methanogens for the first time. The numerical results indicate that the electron transfer rate in DIET are 5.6 to 8.8 times higher than that in interspecies hydrogen transfer (IHT). The increase of substrate concentration (0.001 − 0.1 mol/L), nanowire conductivity (0.1 − 50 Ω⋅m), nanowire number (1 − 1.0 × 104) and redox cofactor number (10 − 1.0 × 104) significantly enhance electron transfer of DIET in syntrophic metabolism. Furthermore, the presence of conductive material can increase the electron transfer rates of DIET by up to 56.6–85.1 times compared to the control group. This study provides new insights into the optimization of DIET in the anaerobic digestion of organic wastes, offering a quantitative basis for improving methane production through targeted manipulation of system parameters.