Numerical modelling of the interaction between dialysis catheter, vascular vessel and blood considering elastic structural deformation.

The dialysis catheter indwelling in human bodies has a high risk of inducing thrombus and stenosis. Biomechanical research showed that such physiological complications are triggered by the wall shear stress of the vascular vessel. This study aimed to assess the impact of CVC implantation on central venous haemodynamics and the potential alterations in the haemodynamic environment related to thrombus development. The SVC structure was built from the images from computed tomography. The blood flow was calculated using the Carreau model, and the fluid domain was determined by CFD. The vascular wall and the CVC were computed using FEA. The elastic interaction between the vessel wall and the flow field was considered using FSI simulation. With consideration of the effect of coupling, it was shown that the catheter vibrated in the vascular systems due to the periodic variation of blood pressure, with an amplitude of up to 10% of the vessel width. Spiral flow was observed along the catheter after CVC indwelling, and recirculation flow appeared near the catheter tip. High OSI and WSS regions occurred at the catheter tip and the vascular junction. The arterial lumen tip had a larger effect on the WSS and OSI values on the vascular wall. Considering FSI simulation, the movement of the catheter inside the blood flow was simulated in the deformable vessel. After CVC indwelling, spiral flow and recirculation flow were observed near the regions with high WSS and OSI values.

On-column capping of poly dT media-tethered mRNA accomplishes high capping efficiency, enhanced mRNA recovery, and improved stability against RNase.

The messenger RNA (mRNA) 5'-cap structure is indispensable for mRNA translation initiation and stability. Despite its importance, large-scale production of capped mRNA through in vitro transcription (IVT) synthesis using vaccinia capping enzyme (VCE) is challenging, due to the requirement of tedious and multiple pre-and-post separation steps causing mRNA loss and degradation. Here in the present study, we found that the VCE together with 2'-O-methyltransferase can efficiently catalyze the capping of poly dT media-tethered mRNA to produce mRNA with cap-1 structure under an optimized condition. We have therefore designed an integrated purification and solid-based capping protocol, which involved capturing the mRNA from the IVT system by using poly dT media through its affinity binding for 3'-end poly-A in mRNA, in situ capping of mRNA 5'-end by supplying the enzymes, and subsequent eluting of the capped mRNA from the poly dT media. Using mRNA encoding the enhanced green fluorescent protein as a model system, we have demonstrated that the new strategy greatly simplified the mRNA manufacturing process and improved its overall recovery without sacrificing the capping efficiency, as compared with the conventional process, which involved at least mRNA preseparation from IVT, solution-based capping, and post-separation and recovering steps. Specifically, the new process accomplished a 1.76-fold (84.21% over 47.79%) increase in mRNA overall recovery, a twofold decrease in operation time (70 vs. 140 min), and similar high capping efficiency (both close to 100%). Furthermore, the solid-based capping process greatly improved mRNA stability, such that the integrity of the mRNA could be well kept during the capping process even in the presence of exogenously added RNase; in contrast, mRNA in the solution-based capping process degraded almost completely. Meanwhile, we showed that such a strategy can be operated both in a batch mode and in an on-column continuous mode. The results presented in this work demonstrated that the new on-column capping process developed here can accomplish high capping efficiency, enhanced mRNA recovery, and improved stability against RNase; therefore, can act as a simple, efficient, and cost-effective platform technology suitable for large-scale production of capped mRNA.

Optimization of formulation and atomization of lipid nanoparticles for the inhalation of mRNA.

Lipid nanoparticles (LNPs) have demonstrated efficacy and safety for mRNA vaccine administration by intramuscular injection; however, the pulmonary delivery of mRNA encapsulated LNPs remains challenging. The atomization process of LNPs will cause shear stress due to dispersed air, air jets, ultrasonication, vibrating mesh etc., leading to the agglomeration or leakage of LNPs, which can be detrimental to transcellular transport and endosomal escape. In this study, the LNP formulation, atomization methods and buffer system were optimized to maintain the LNP stability and mRNA efficiency during the atomization process. Firstly, a suitable LNP formulation for atomization was optimized based on the in vitro results, and the optimized LNP formulation was AX4, DSPC, cholesterol and DMG-PEG2K at a 35/16/46.5/2.5 (%) molar ratio. Subsequently, different atomization methods were compared to find the most suitable method to deliver mRNA-LNP solution. Soft mist inhaler (SMI) was found to be the best for pulmonary delivery of mRNA encapsulated LNPs. The physico-chemical properties such as size and entrapment efficiency (EE) of the LNPs were further improved by adjusting the buffer system with trehalose. Lastly, the in vivo fluorescence imaging of mice demonstrated that SMI with proper LNPs design and buffer system hold promise for inhaled mRNA-LNP therapies.

Numerical simulation of a mechanical flocculation process with multi-chambers in series.

A mechanical flocculation system with multi-chambers in series is commonly used as the advanced phosphorus removal technology for wastewater treatment. This work aims to numerically investigate the inner states and overall performance of industrial-scale mechanical flocculators in series. This is based on our previously developed computational fluid dynamics (CFD) flocculation model which is extended to consider the key chemical reactions of phosphorus removal. The effects of the number of flocculation chambers, locations, and sizes of the flocculation chamber connection as well as operational combinations of impeller speeds are investigated. With a decreasing number of flocculation chambers, the main vortexes and chemical reactions are weakened, while the small flocs form. Both the phosphorus removal efficiency η and the average floc size dp reduce as the number of flocculation chambers decreases. The connection location of flocculation chambers directly determines the turbulent flow, thus influencing the key performance indicators. However, the phosphorus removal efficiency η and average particle size dp are little affected by the size of the flocculation chamber connection. As the impeller speeds in series gradually increase, the gradient of floc size distribution in each chamber is enlarged and the chemical reaction is enhanced over the working volume.

Experimental Study on Coaxial Waterjet-Assisted Laser Scanning Machining of Nickel-Based Special Alloy.

The problems of the recast layer, oxide layer, and heat-affected zone (HAZ) in conventional laser machining seriously impact material properties. Coaxial waterjet-assisted laser scanning machining (CWALSM) can reduce the conduction and accumulation of heat in laser machining by the high specific heat capacity of water and can realize the machining of nickel-based special alloy with almost no thermal damage. With the developed experimental setup, the laser ablation threshold and drilling experiments of the K4002 nickel-based special alloy were carried out. The effects of various factors on the thermal damage thickness were studied with an orthogonal experiment. Experimental results have indicated that the ablation threshold of K4002 nickel-based special alloy by a single pulse is 4.15 J/cm2. The orthogonal experiment results have shown that the effects of each factor on the thermal damage thickness are in the order of laser pulse frequency, waterjet speed, pulse overlap rate, laser pulse energy, and focal plane position. When the laser pulse energy is 0.21 mJ, the laser pulse frequency is 1 kHz, the pulse overlap is 55%, the focal plane position is 1 mm, and the waterjet speed is 6.98 m/s, no thermal damage machining can be achieved. In addition, a comparative experiment with laser drilling in the air was carried out under the same conditions. The results have shown that compared with laser machining in the air, the thermal damage thickness of CWALSM is smaller than 1 µm, and the hole taper is reduced by 106%. There is no accumulation and burr around the hole entrance, and the thermal damage thickness range is 0-0.996 µm. Furthermore, the thermal damage thickness range of laser machining in the air is 0.499-2.394 µm. It has also been found that the thermal damage thickness is greatest at the entrance to the hole, decreasing as the distance from the entrance increases.

In Vitro and In Silico Investigations on Drug Delivery in the Mouth-Throat Models with Handihaler®.

This work aimed to evaluate the relative inhalation parameters that affect the deposition of inhaled aerosols, including mouth-throat morphology, airflow rate, and initial condition of emitted particles. In vitro experiments were conducted using the US Pharmacopeia (USP) throat and a realistic mouth-throat (RMT) with Handihaler®. Then, in silico study of the gas-solid flow was performed by computational fluid dynamics and discrete phase method. Results indicated that aerosol deposition in RMT was higher compared to that in USP throat at an airflow rate of 30 L/min, with 33.16 ± 7.84% and 21.11 ± 7.1% lung deposition in USP throat and RMT models, respectively, which showed a better correlation with in vivo data from the literature. Increasing airflow rate resulted in better drug aerosolization, while the fine particle dose trend ascended before declining, with the peak value obtained at a flow rate of 40 L/min. Overall, the effect of geometrical variation was more significant. Additionally, in silico results demonstrated clearly that the initial conditions of the emitted particles from inhalers affected the subsequent deposition. Larger momentum possessed by the central aerosol jet entering the mouth directly led to stronger impaction, which resulted in the deposition in the front region of mouth-throat models. This study is beneficial to develop an in silico method to understand the underlying mechanisms of in vivo mouth-throat deposition.

Self-Assembly of Ir-Based Nanosheets with Ordered Interlayer Space for Enhanced Electrocatalytic Water Oxidation.

Iridium (Ir)-based electrocatalysts are widely explored as benchmarks for acidic oxygen evolution reactions (OERs). However, further enhancing their catalytic activity remains challenging due to the difficulty in identifying active species and unfavorable architectures. In this work, we synthesized ultrathin Ir-IrOx/C nanosheets with ordered interlayer space for enhanced OER by a nanoconfined self-assembly strategy, employing block copolymer formed stable end-merged lamellar micelles. The interlayer distance of the prepared Ir-IrOx/C nanosheets was well controlled at ∼20 nm and Ir-IrOx nanoparticles (∼2 nm) were uniformly distributed within the nanosheets. Importantly, the fabricated Ir-IrOx/C electrocatalysts display one of the lowest overpotential (η) of 198 mV at 10 mA cm-2geo during OER in an acid medium, benefiting from their features of mixed-valence states, rich electrophilic oxygen species (O(II-δ)-), and favorable mesostructured architectures. Both experimental and computational results reveal that the mixed valence and O(II-δ)- moieties of the 2D mesoporous Ir-IrOx/C catalysts with a shortened Ir-O(II-δ)- bond (1.91 Å) is the key active species for the enhancement of OER by balancing the adsorption free energy of oxygen-containing intermediates. This strategy thus opens an avenue for designing high performance 2D ordered mesoporous electrocatalysts through a nanoconfined self-assembly strategy for water oxidation and beyond.

Droplets Patterning of Structurally Integrated 3D Conductive Networks-Based Flexible Strain Sensors for Healthcare Monitoring.

Flexible strain sensors with significant extensibility, stability, and durability are essential for public healthcare due to their ability to monitor vital health signals noninvasively. However, thus far, the conductive networks have been plagued by the inconsistent interface states of the conductive components, which hampered the ultimate sensitivity performance. Here, we demonstrate structurally integrated 3D conductive networks-based flexible strain sensors of hybrid Ag nanorods/nanoparticles(AgNRs/NPs) by combining a droplet-based aerosol jet printing(AJP) process and a feasible transfer process. Structurally integrated 3D conductive networks have been intentionally developed by tweaking droplets deposition behaviors at multi-scale for efficient hybridization and ordered assembly of AgNRs/NPs. The hybrid AgNRs/NPs enhance interfacial conduction and mechanical properties during stretching. In a strain range of 25%, the developed sensor demonstrates an ideal gauge factor of 23.18. When real-time monitoring of finger bending, arm bending, squatting, and vocalization, the fabricated sensors revealed effective responses to human movements. Our findings demonstrate the efficient droplet-based AJP process is particularly capable of developing advanced flexible devices for optoelectronics and wearable electronics applications.

Tip-Viscid Electrohydrodynamic Jet 3D Printing of Composite Osteochondral Scaffold.

A novel method called tip-viscid electrohydrodynamic jet printing (TVEJ), which produces a viscous needle tip jet, was presented to fabricate a 3D composite osteochondral scaffold with controllability of fiber size and space to promote cartilage regeneration. The tip-viscid process, by harnessing the combined effects of thermal, flow, and electric fields, was first systematically investigated by simulation analysis. The influences of process parameters on printing modes and resolutions were investigated to quantitatively guide the fabrication of various structures. 3D architectures with high aspect ratio and good interlaminar bonding were printed, thanks to the stable fine jet and its predictable viscosity. 3D composite osteochondral scaffolds with controllability of architectural features were fabricated, facilitating ingrowth of cells, and eventually inducing homogeneous cell proliferation. The scaffold's properties, which included chemical composition, wettability, and durability, were also investigated. Feasibility of the 3D scaffold for cartilage tissue regeneration was also proven by in vitro cellular activities.

Silkworm-inspired electrohydrodynamic jet 3D printing of composite scaffold with ordered cell scale fibers for bone tissue engineering.

The combination of biomimetic and 3D printing has created novel opportunities for the manufacture of 3D engineered materials. A sub-microscale E-Jet 3D printing method, inspired by the dehydration and protein enrichment process of silkworm, was developed to fabricate composite bone tissue scaffold with the characteristics of controllability, fast and inexpensive. By applying the resultant effects of thermal field and flow field to low viscous composite ink, the concentration gradient biopolymer ink was obtained near the needle tip, mimicking the advanced dehydration of natural spinning apparatus. After electrical shearing force were applied on concentration gradient ink, a stable and fine jet formed. Various printing modes (droplet, continuous fiber) and structure resolutions were achieved by adjusting local solvent evaporation. Thin film, high resolution 2D structures, high aspect ratio well-bonding 3D structures were fabricated. The printed result showed that a 100 µm-sized needle could be employed directly to print patterning down to 800 nm. The printed composite scaffold with controllability of fiber size and space has been proved the feasibility as a medium for bone tissue regeneration. It can be estimated that the novel biomimetic E-Jet 3D printing technique is a new and promising way for bone tissue repairing.

A New Interaction Force Model of Gold Nanorods Derived by Molecular Dynamics Simulation.

Interactions between nanoparticles is one of the key factors governing their assembly for ordered structures. Understanding such interactions between non-spherical nanoparticles and developing a quantitative force model are critical to achieving the ordered structures for various applications. In the present study, the non-contact interactions of two identical gold nanorods (AuNRs) with different aspect ratios have been studied by molecular dynamics simulation. A new interaction potential and force model for two nanorods approaching side-by-side has been proposed as a function of particle surface separation and their relative orientation. In addition, the interaction potentials of two nanorods approaching in other typical orientation configurations (i.e., crossed, head-to-head and head-to-side) have also been investigated.

Feeding spent coffee grounds into reactors: TFM simulation of a non-mechanical spouted bed type feeder.

Due to the increasing coffee production, Spent Coffee Grounds' (SCGs) generation has grown dramatically, hence appropriate management of this solid biomass waste is imperative. SCGs can be used as feedstocks for renewable energy and fuel generation provided that a stable feeding of powders to reactors is maintained. Recently, a non-mechanical spouted bed feeder proved itself an excellent alternative in feeding SCGs to a pilot-scale circulating fluidized bed reactor. Nonetheless, further studies are necessary for the feeder's implementation in commercial applications. Here the feeding of SCGs with the spouted bed feeder is addressed by using Computational Fluid Dynamics. Firstly, a Two-Fluid Model (TFM) is validated against experimental data, and then the effects of five operating and design parameters were analyzed aiming at improving the handling of SCGs. The solids flowrate (WS) in the reactor could be stably controlled from 4 to 30 g/s depending on the settings. The feeder performance is enhanced by operating it under high gas flowrate (Q), high entrainment length (z), and high mass of solids in the feeder (HS). Using feeders with low cone angle (γ) or reactors with large diameter (DR) increases WS, which is appealing for the operation of medium-to large-scale units. The proposed TFM is a cost-effective tool for implementing spouted bed feeders in commercial applications. With the feeder coupled to the process, SCGs are treated continuously in the reactor for energy generation, thus reducing the disposal problems associated with this waste and improving the management of SCGs globally.

Holey Assembly of Two-Dimensional Iron-Doped Nickel-Cobalt Layered Double Hydroxide Nanosheets for Energy Conversion Application.

Layered double hydroxides (LDHs) containing first-row transition metals such as Fe, Co, and Ni have attracted significant interest for electrocatalysis owing to their abundance and excellent performance for the oxygen evolution reaction (OER) in alkaline media. Herein, the assembly of holey iron-doped nickel-cobalt layered double hydroxide (NiCo-LDH) nanosheets ('holey nanosheets') is demonstrated by employing uniform Ni-Co glycerate spheres as self-templates. Iron doping was found to increase the rate of hydrolysis of Ni-Co glycerate spheres and induce the formation of a holey interconnected sheet-like structure with small pores (1-10 nm) and a high specific surface area (279 m2 g-1 ). The optimum Fe-doped NiCo-LDH OER catalyst showed a low overpotential of 285 mV at a current density of 10 mA cm-2 and a low Tafel slope of 62 mV dec-1 . The enhanced OER activity was attributed to (i) the high specific surface area of the holey nanosheets, which increases the number of active sites, and (ii) the improved kinetics and enhanced ion transport arising from the iron doping and synergistic effects.

Computational investigation of dust mite allergens in a realistic human nasal cavity.

Aim: Inhaled allergens from house dust mite (HDM) are a major source of allergic disease such as allergic rhinitis and asthma. It has been a challenge to properly evaluate health risks caused by HDM related allergens including mite bodies, eggs and fecal pellets. This paper presents a numerical study on particle deposition of dust mite allergens in a human nasal cavity. Materials and methods: A realistic nasal cavity model was reconstructed from CT scans and a Computational Fluid Dynamics analysis of steady airflow was simulated. The discrete phase model was used to trace particle trajectories of three dust mite related particles. Results: The flow and particle model were validated by comparing with nasal resistance measurement and previous literature respectively. Aerodynamic characteristics and deposition of dust mite allergens in the nasal cavity were analyzed under different breathing conditions including rest and exercising conditions. Conclusions: The numerical results revealed the roles of different nasal cavity regions in filtering various types of dust mite allergens with consideration of breathing conditions.

Fabrication of Nanopillar Crystalline ITO Thin Films with High Transmittance and IR Reflectance by RF Magnetron Sputtering.

Nanopillar crystalline indium tin oxide (ITO) thin films were deposited on soda-lime glass substrates by radio frequency (RF) magnetron sputtering under the power levels of 100 W, 150 W, 200 W and 250 W. The preparation process of thin films is divided into two steps, firstly, sputtering a very thin and granular crystalline film at the bottom, and then sputtering a nanopillar crystalline film above the bottom film. The structure, morphology, optical and electrical properties of the nanopillar crystalline ITO thin films were investigated. From X-ray diffraction (XRD) analysis, the nanopillar crystalline thin films shows (400) preferred orientation. Due to the effect of the bottom granular grains, the crystallinity of the nanopillar crystals on the upper layer was greatly improved. The nanopillar crystalline ITO thin films exhibited excellent electrical properties, enhanced visible light transmittance and a highly infrared reflectivity in the mid-infrared region. It is noted that the thin film deposited at 200 W showed the best combination of optical and electrical performance, with resistivity of 1.44 × 10-4 Ω cm, average transmittance of 88.49% (with a film thickness of 1031 nm) and IR reflectivity reaching 89.18%.

Dynamic modelling on the confined crystallization of mono-sized cubic particles under mechanical vibration.

The dynamic crystallization of cubic granular particles under three-dimensional mechanical vibration is numerically investigated by the discrete element method. The effects of operational conditions (vibration, container shape and system size) and particle properties (gravity and friction) on the formation of crystals and defects are discussed. The results show that the formation and growth of clusters with face-to-face aligned cubic particles can be easily realized under vibrations. Especially, a single crystal with both translational and orientational ordering can be reproduced in a rectangular container under appropriate vibrations. It is also found that the gravitational effect is beneficial for the ordering of a packing; the ordering of frictional particles can be improved significantly with an enlarged gravitational acceleration. The flat walls of a rectangular container facilitate the formation of orderly layered structures. The curved walls of a cylindrical container contribute to the formation of ring-like structures, whereas they also cause distortions and defects in the packing centers. Finally, it is shown that the crystallization of inelastic particles is basically accomplished by the pursuit of a better mechanical stability of the system, with decreasing kinetic and potential energies.

Topologically close-packed characteristic of amorphous tantalum.

The structural evolution of tantalum (Ta) during rapid cooling was investigated by molecular dynamics simulation, in terms of the system energy, the pair distribution function and the largest standard cluster analysis. It was found that the critical cooling rate for vitrification was about R ≥ 0.25 K ps-1, two orders lower than other metals (such as Au, Ag, Al, Zr and Zn) and that the meta-stable σ phase (ß-Ta) not only appears on the pathway from liquid to the stable body-centred cubic crystal, but is also easily obtained at room temperature as a long-lived metastable phase with some probability. The most interesting point is that the liquid, amorphous and ß-Ta phases share a nontrivial structural homology; the intrinsic topologically close-packed (TCP) structures in liquids are inherited and developed in different ways, resulting in amorphous or crystalline solids, respectively. With highly local packing fractions and geometrical incompatibility with the global close-packed (such as hcp, fcc and bcc) crystals, TCP structures inevitably result in structural heterogeneity and favour vitrification. As a superset of icosahedrons, TCP structures are ubiquitous in metallic melts, and just before the onset of crystallization reach their maximal number, which is much bigger in Ta than in other poor-GFA metals; so we argue that the strong forming ability of TCP local structures significantly enhances the glass forming ability of pure metals. These findings open up a new perspective that could have a profound impact on the research into metallic glasses.

Mesoporous ZnMn2O4 Microtubules Derived from a Biomorphic Strategy for High-Performance Lithium/Sodium Ion Batteries.

ZnMn2O4 microtubules (ZMO-MTs) with a mesoporous structure are fabricated by a novel yet effective biomorphic approach employing cotton fiber as a biotemplate. The fabricated ZMO-MT has approximately an inner diameter of 8.5 µm and wall thickness of 1.5 µm. Further, the sample of ZMO-MT displays a large specific surface area of 48.5 m2 g-1. When evaluated as a negative material for Li-ion batteries, ZMO-MT demonstrates an improved cyclic performance with discharge capacities of 750.4 and 535.2 mA h g-1 after 300 cycles, under current densities of 200 and 500 mA g-1, respectively. Meanwhile, ZMO-MT exhibits superior rate performances with high reversible discharge capacities of 614.7 and 465.2 mA h g-1 under high rates of 1000 and 2000 mA g-1, respectively. In sodium ion batteries applications, ZMO-MT delivers excellent high discharge capacities of 102 and 71.4 mA h g-1 after 300 cycles under 100 and 200 mA g-1, respectively. An excellent rate capability of 58.2 mA h g-1 under the current density of 2000 mA g-1 can also be achieved. The promising cycling performance and rate capability could be benefited from the unique one-dimensional mesoporous microtubular architecture of ZMO-MT, which offers a large electrolyte/electrode accessible contact area and short diffusion distance for both of ions and electrons, buffering the volume variation originated from the repeated ion intercalation/deintercalation processes.

Seedless Synthesis of Monodispersed Gold Nanorods with Remarkably High Yield: Synergistic Effect of Template Modification and Growth Kinetics Regulation.

Gold nanorods (AuNRs) are versatile materials due to their broadly tunable optical properties associated with their anisotropic feature. Conventional seed-mediated synthesis is, however, not only limited by the operational complexity and over-sensitivity towards subtle changes of experimental conditions but also suffers from low yield (≈15 %). A facile seedless method is reported to overcome these challenges. Monodispersed AuNRs with high yield (≈100 %) and highly adjustable longitudinal surface plasmon resonance (LSPR) are reproducibly synthesized. The parameters that influence the AuNRs growth were thoroughly investigated in terms of growth kinetics and soft-template regulation, offering a better understanding of the template-based mechanism. The facile synthesis, broad tunability of LSRP, high reproducibility, high yield, and ease of scale-up make this method promising for the future mass production of monodispersed AuNRs for applications in catalysis, sensing, and biomedicine.

Nanoarchitectured Design of Porous Materials and Nanocomposites from Metal-Organic Frameworks.

The emergence of metal-organic frameworks (MOFs) as a new class of crystalline porous materials is attracting considerable attention in many fields such as catalysis, energy storage and conversion, sensors, and environmental remediation due to their controllable composition, structure and pore size. MOFs are versatile precursors for the preparation of various forms of nanomaterials as well as new multifunctional nanocomposites/hybrids, which exhibit superior functional properties compared to the individual components assembling the composites. This review provides an overview of recent developments achieved in the fabrication of porous MOF-derived nanostructures including carbons, metal oxides, metal chalcogenides (metal sulfides and selenides), metal carbides, metal phosphides and their composites. Finally, the challenges and future trends and prospects associated with the development of MOF-derived nanomaterials are also examined.