Particle Surface Research Articles

Provenance of soil parent materials in relation to regional environmental changes in the Songnen Plain, Northeast China

Parent materials have a strong control on soil formation process and soil properties, understanding their provenance can provide important information for soil genesis, classification, and regionalization. The Songnen Plain in northeast China has large areas of Phaeozems and Chernozems, popularly known as “black soils”, but their parent material provenance and sedimentary processes are still unclear. Therefore, this paper analyzes the types and formation process of soil parent materials in the context of regional environmental changes. This analysis is based on the characteristics of grain size distribution and quartz particle morphology at the regional and profile scales. The results indicate that aeolian loess is the predominant parent material. For instance, the surface of quartz particles exhibits characteristics indicative of mechanical impact, which is produced during the process of wind transportation. The particle size distribution curve displays a bimodal pattern, and the soil particle size tends to become finer from west to east. However, in some areas, the soil is influenced by river or lake sediments. The main source areas of aeolian deposits are likely the Gobi and sandy land in the upwind direction of the study area, while the Songhua River alluvial deposits only provide source material in local areas. High-resolution grain size analysis and K-feldspar single-particle OSL chronology show that from the Last Glacial Maximum to the Early Holocene, far-source materials dominated the deposition process. In the Middle Holocene, climate warming increased the frequency of dust activities and accelerated the deposition process. In the late Holocene, climate fluctuations and intensified human activities led to more intense dust storms in the provenance area, which in turn promoted the continuous accumulation of parent materials for soils that developed into Phaeozems and Chernozems.

Self-assembled magnetic particles on hard magnetic materials substrate for simple and rapid SERS detection of organic dye

In this paper, a detection strategy based on Surface-enhanced Raman Scattering (SERS) was proposed to quickly and simply separate target molecules from samples. Fe3O4@SiO2@Ag (FSA) magnetic particles modified with flower-like silver nanosheets were employed for efficient enrichment of target molecules, followed by their self-assembly onto the NdFeB substrate surface in fluid medium. The SERS sensitivity was indirectly adjusted by changing the reaction time to control the morphology of flower-like silver nanosheets on the surface of magnetic particles. SERS experiment showed that the substrate prepared by this detection strategy had high sensitivity, Rhodamine 6G (R6G) could be detected at the concentration of 10−8M and Methylene Blue (MB) could be detected at the concentration of 10−7M, the calculated enhancement factor was 1.34 × 105. In addition, the uniformity of the substrate was evaluated by SERS mapping using 10-6 M R6G, the RSD value of 8.89% was obtained. This detection strategy provides a new idea for simple and rapid SERS detection of organic dye.

Three-dimensional FSI simulation of cell entrapment utilizing acoustic interparticle force in a standing acoustic field

Abstract In recent years, there has been significant development in microfluidic devices for cell separation and sorting using acoustic methods in biomedical applications. The acoustic interparticle force (AIF) arises from particle interactions with the scattered field of other particles, influencing particle motion at close ranges and facilitating optimal trapping and separation. This study analyzes a two-particle system consisting of a fixed particle and a white blood cell (WBC) within a standing acoustic field and creeping flow using fluid-structure interaction (FSI). To reduce computational costs by decoupling the acoustics and FSI, the acoustic pressure equation (AcPr) was solved on the frequency domain to calculate the total acoustic radiation force in each time step. Model accuracy was assessed by evaluating interparticle (AIF) and primary acoustic radiation forces (ARF) on a polystyrene particle and comparing simulation results to analytical and experimental data. Results demonstrate precise ARF performance, with discrepancies in acoustic interparticle force attributed to viscous losses near the particle surface. Moreover, the higher density of the fixed particle compared to WBCs induces significant acoustic interparticle attraction at close distances. Consequently, cell entrapment occurs through strong attraction and collision with fixed aluminum and silicon particles in creeping flow in all three Reynolds numbers 1.4E-3, 2.1E-3, and 3E-3. Increasing Reynolds numbers augment the likelihood of cell separation from the fixed particle. These findings contribute to optimizing cell isolation and entrapment strategies.

Fly ash-based zeolite/reduced graphene oxide/polymer anti-corrosion coatings for efficient heat dissipation

Industries are demanding more and more for the high corrosion protection and thermal conductivity of organic coatings. However, organic coatings always have low thermal conductivity, and the effective distribution of inorganic particles within these organic coatings remains imperative for further enhancing both anti-corrosion and thermal conductivity capabilities simultaneously. Herein, a novel method is introduced for the exfoliation of reduced graphene oxide (rGO) through wet ball milling, incorporating fly ash-based zeolites. The resulting particles (A-rGO) formed two structures: rGO sheets wrapped around or partially loaded on the surface of zeolite particles. Notably, the absolute zeta potential of A-rGO measures 47.8, marking a 4.26-fold increase compared to rGO, thereby facilitating enhanced dispersion within the coating matrix. Then, benzoxazine/A-rGO based coatings are made, which formed a thermally conductive pathway and constructed an anti-corrosion barrier. The results showed that the highest thermal conductivity of the prepared coating (A-r-2) was as high as 1.561 W·m−1 K−1, which was 676.1 % higher than that of benzoxazine based coating, and 159.7 % higher than that of the same content of benzoxazine/rGO coating. Furthermore, the low-frequency impedance value of the A-r-2 coating reached 2.433 × 109 Ω·cm2 with a water contact angle as high as 129.8 ± 0.2°. The particles designed in this study provides a new system additive for fabricating highly thermally conductive composite coatings with high corrosion resistance.

Modification of Li3PO4 layer effectively boosting lithium storage and thermal safety performance for LiCoO2 batteries

To meet the demand for high-performance LiCoO2 batteries, it is necessary to overcome challenges such as interface degradation and rapid capacity degradation caused by changes in bulk structure, especially under deep delithiation and high temperature conditions. The ion conductive coating layer of Li3PO4 has been directly modified on the surface of LiCoO2 particles using magnetron sputtering method, significantly improving the lithium storage performance of LiCoO2@Li3PO4 composites. Compared to pure LiCoO2, the modified LiCoO2 sample exhibits obviously better cycle life and high-temperature performance. Especially, under the conditions of 2 and 1 C, the LiCoO2@Li3PO4 electrode delivers excellent cycling performance at high voltage of 4.5 V, with capacity retention rates of 89.7% and 75.7% at room temperature and high temperature of 45 °C, being far greater than those of 12.3% and 29.1% for bare LiCoO2 electrodes. It is discovered that the Li3PO4 coating layer not only effectively enhances interface compatibility and suppresses the irreversible phase transition of LiCoO2, but also further improves the Li+ transport kinetics and significantly reduces battery polarization, ultimately enabling the modified LiCoO2 electrode to exhibit excellent lithium storage performance and thermal safety characteristics under high voltage conditions. Thus, such effective modified strategy can undoubtedly provide an important academic inspiration for LiCoO2 implication.

PNIPAM microgel coatings of LiF crystal radiation detectors

Thin films of poly(N-isopropylacrylamide) (PNIPAM) microgels have recently attracted significant attention as promising candidates for creating switchable interfaces in biomedical and biotechnological applications. In this study, microgel films are proposed as smart coatings for photoluminescent solid-state radiation detectors based on lithium fluoride (LiF). Understanding the impact of the solid substrate is crucial for customising and refining microgel coatings for specific applications. To investigate the effects of surface quality, microgel size, and particle concentration on the properties of microgel films, PNIPAM microgels were spin-coated onto LiF crystal surfaces and characterised through wettability measurements, UV-Vis-NIR spectrophotometry, and Atomic Force Microscopy. This approach enabled effective control over the optical and morphological properties of the films, paving the way for the development of hybrid and potentially biocompatible radiation detectors using PNIPAM microgel films.

Impact of Aluminium and Titanium Additives on Ignition and Combustion in Boron-Loaded Gelled Jet A-1 Fuel

ABSTRACT A high-energy metal has been identified as a possible supplementary energy source for liquid fuel, which can be used to fuel volume-limited propulsive devices. However, the stability of metal particles in liquid fuel is a significant disadvantage, which can be overcome by suspending the particles in the gel fuel network. Boron’s (B) high energy density makes it a potential choice as fuel or energetic fuel additive for propulsion systems. However, the combustion of boron particles is challenging due to a native oxide layer on the boron particle surface that acts as an inhibitor. The influences of aluminum and titanium addition into the gel fuel containing boron particles have been investigated in the present study to understand whether Al or Ti positively enhances the ignition and combustion of boron particles. A droplet combustion study was conducted for gel fuel samples containing boron, boron-aluminum, and boron-titanium combinations. The key analyses include the feature of droplet diameter regression, the effect of Al/Ti additive on the ignition delay of boron particles through spectroscopic analysis, combustion of boron particles through chemiluminescence measurement of intermediate species of boron combustion (BO2) and flame imaging, and analysis of combustion residues. The obtained results and corresponding analyses suggest that the addition of Al particles improves the ignition of boron. In contrast, Ti particles significantly enhance the combustion of boron particles loaded in gel fuel.

Chemically Tagging Cargo for Specific Packaging inside and on the Surface of Virus-like Particles.

Virus-like particles (VLPs) have untapped potential for packaging and delivery of macromolecular cargo. To be a broadly useful platform, there needs to be a strategy for attaching macromolecules to the inside or the outside of the VLP with minimal modification of the platform or cargo. Here, we repurpose antiviral compounds that bind to hepatitis B virus (HBV) capsids to create a chemical tag to noncovalently attach cargo to the VLP. Our tag consists of a capsid assembly modulator, HAP13, connected to a linker terminating in maleimide. Our cargo is a green fluorescent protein (GFP) with a single addressable cysteine, a feature that can be engineered in many proteins. The HAP-GFP construct maintained HAP's intrinsic ability to bind HBV capsids and accelerate assembly. We investigated the capacity of HAP-GFP to coassemble with HBV capsid protein and bind to preassembled capsids. HAP-GFP binding was concentration-dependent, sensitive to capsid stability, and dependent on linker length. Long linkers had the greatest activity to bind capsids, while short linkers impeded assembly and damaged intact capsids. In coassembly reactions, >20 HAP-GFP molecules were presented on the outside and inside of the capsid, concentrating the cargo by more than 100-fold compared to bulk solution. We also tested an HAP-GFP with a cleavable linker so that external GFP molecules could be removed, resulting in exclusive internal packaging. These results demonstrate a generalizable strategy for attaching cargo to a VLP, supporting development of HBV as a modular VLP platform.

Fabrication of nanostructured AgCl-coated Ag2SO4 photocatalysts for efficient antibiotic degradation

Binary AgCl-coated Ag2SO4 nanostructures were fabricated via a facile chemical deposition method and evaluated by the visible-light photodegradation of highly toxic antibiotic tetracycline. The experimental results revealed that AgCl was successfully deposited onto the surface of Ag2SO4 particles, and the as-prepared Ag2SO4@AgCl composites exhibited significantly improved photocatalytic activity under visible light in comparison with Ag2SO4 and AgCl nanoparticles. Notably, the obtained Ag2SO4@AgCl-31 composite emerged as the most effective photocatalyst, achieved a maximum rate constant of 0.08215 min−1 under visible light, which was 3.22 times of Ag2SO4 and 2.42 times that of AgCl, respectively. Furthermore, the as-prepared Ag2SO4@AgCl-31 sample also demonstrated a good photocatalytic stability. The enhanced photocatalytic degradation performance for the Ag2SO4@AgCl composites could be primarily attributed to the formation of the core–shell heterostructures for improved charge separation.

Mechanisms underlying the detrimental impact of micro(nano)plastics on the stability of aerobic granular sludge: Interactions between micro(nano)plastics and extracellular polymeric substances

Microplastics (MPs) and nanoplastics (NPs) present in wastewater can pose a negative impact to aerobic granular sludge (AGS). Herein, this study found that MPs and NPs (20 mg/L) deteriorated the sludge settleability and granule integrity, resulting in a 15.7 % and 21.9 % decrease in the total nitrogen removal efficiency of the AGS system, respectively. This was possibly due to the reduction of the extracellular polymeric substances (EPS) content. The subsequent analysis revealed that tyrosine, tryptophan, and humic acid-like substances in EPS exhibited a higher propensity for chemisorption and inhomogeneous multilayer adsorption onto NPs compared to MPs. The binding of EPS onto the surface of plastic particles increased the electronegativity of the MPs, but facilitated the aggregation of NPs through reducing the electrostatic repulsion, thereby mitigating the adverse effects of MPs/NPs on the AGS stability. Additionally, comprehensive analysis of the extended Derjaguin-Landau-Verwey-Overbeek theory indicated that the suppressed aggregation of microorganisms was the internal mechanisms contributing to the inadequate stability of AGS induced by MPs/NPs. This study provides novel insights into the detrimental mechanisms of MPs/NPs on the AGS stability, highlighting the key role of EPS in maintaining the structural stability of AGS when exposed to MPs/NPs.

A computational approach to identifying peptide inhibitors againstWhite Spot Syndrome Virus: Targeting the virus envelope protein

The white spot syndrome virus (WSSV), a rapidly replicating and highly lethal pathogen that targets Penaeid shrimp, has emerged as one of the most widespread viruses globally due to its high virulence. With effective chemotherapeutics still unavailable, the pursuit of novel and viable strategies against WSSV remains a crucial focus in the field of shrimp farming. The envelope proteins of WSSV are essential for virus entry, serving as excellent targets for the development of antiviral therapeutics. Novel strategies in the design of inhibitory peptides, especially those targeting envelope protein (VP28) located on the surface of the virus particle, play a critical role as a significant virulence factor during the early stages of inherent WSSV infection in shrimp. In this direction, the current computational study focused on identifying self-inhibitory peptides from the hydrophobic membrane regions of the VP28 protein, employing peptide docking and molecular dynamics simulation (MDS) approaches. Such inhibitory peptides could be useful building blocks for the rational engineering of inhibitory therapeutics since they imitate the mechanism of binding to homologous partners used by their origin domain to interact with other molecules. The N-terminal sequence of VP28 has been reported as the potential site for membrane interactions during the virus entry. Moreover, drug delivery systems mediated by chitosan and gold nanoparticles are being developed to enhance the therapeutic efficacy of anti-viral peptides. These systems can increase the solubility, stability, and selectivity of peptides, possessing better qualities than conventional delivery methods. This computational study on self-inhibitory peptides could be a valuable resource for further in vitro and in vivo studies on anti-viral therapeutics in the aquaculture industry.

Preparation of polystyrene microplastic particles by solvent-dissolution-precipitation

The reliable characterisation of the physicochemical properties of micro-sized plastic particles requires quality reference materials for establishing, calibrating, and validating methods. Heterogeneity in particle size, shape and surface chemistry are important factors for reference materials for them to mimic environmental microplastics. This paper introduces a method for preparing model polystyrene micro and nano plastic reference materials using a solvent dissolution-precipitation approach. Polystyrene microplastic particles with mean particle sizes of 0.35, 15.7, 30.0 and 52.3 micron were produced using solvent precipitation under different synthesis conditions with the particle present in a well dispersed and partially dispersed system. The particle size can be controlled by reducing the initial polystyrene-cyclohexane concentration and adjusting the volume of methanol. At a fixed polystyrene-cyclohexane ratio, particles within the specified size range were consistently produced. Chemical analysis using pyrolysis-gas chromatography-mass spectrometry revealed that synthesized microplastics maintain their chemical properties, aligning with the original composition of virgin polystyrene pellets. A similar conclusion was drawn after examining the surface chemistry of the virgin and synthesised microplastic particles using ATR-FTIR analysis. The polystyrene particles produced in this way may be of use as reference materials and might be of interest for toxicological studies.

New geopolymer preparation methods and its application by recycle of double-waste: ground granulated blast furnace slag and fly ash

ABSTRACT This article mainly studies new geopolymer preparation methods by recycle of double waste:ground granulated blast furnace slag (GGBFS) and fly ash as geopolymer precursor, through different mass ratio of GGBFS and fly ash, to prepare geopolymers by alkali activation, the samples is cured at ambient temperature and the mechanical test is carried out together with the analysis of XRD, SEM and EDS to research the mechanism of strengthening and geopolymerisation. After analysis we find that the sample prepared by 30% mass ratio of GGBFS have good initial strength and short setting time, as well as best mechanical performance, which is attributed to moderate Ca2+ introduction accelerates the speed of geopolymerisation and the reactants of N-A-S-H gel, C-A-S-H gel and hydrated C-S-H help to bridge the gaps between the different hydrated phases, unreacted particles and matrix, result in a homogeneous and compacted geopolymeric sample. When GGBFS mass ratio above 50%, the mechanical of samples is deteriorated due to too much hydrated calcium containing compounds are formed and covered on the unreacted GGBFS particles surface to block further geopolymerisation. The acid attack test and water resistance test are carried out to analysis the durability between 30% GGBFS introduced geopolymer and ordinary Portland cement (OPC). In additional, a field application in case of 30% GGBFS introduced geopolymer grouting repair material indicated desirable construction based on visual observation and ground-penetration radar scanning.

The improved cyclic resistance of bio-treated sands with various gradations for liquefaction mitigation: Density increase and/or cementation?

MICP (microbial induced calcium carbonate precipitation) method shows a huge potential in solving geological and geo-environmental engineering problems, such as liquefaction mitigation, soil remediation, erosion control, slope stabilization and dust control., due to its low-carbon, sustainable and undisturbing character. For the liquefaction mitigation, previous studies showed the remarkable enhancement in cyclic behavior of bio-cemented soils. Little attention has been paid to how soil gradation affects the effectiveness of MICP method in enhancing soil properties, which is one of the key factors of soil mechanical behavior. MICP method has been mainly used in fine sands (mostly <1 mm) with narrow gradation and a certain number of particles smaller than 75 μm. As a result, few papers discussed the application of bio-cementation to soils with larger grains. In addition, the respective contributions of density increase and cementation on cyclic resistance enhancement is still not clear. In this study, a fine sand (0.1–1 mm), a coarser sand (1–5 mm), and a mixture of both, were used, featuring a larger mean size (d50 mm) and uniformity coefficient (Cu) than in most previous studies. In this study, cyclic undrained triaxial tests were performed to analyze the liquefaction potential of loose and dense untreated specimens, and initially loose treated specimens. Results show that sand gradation has a great influence on the cyclic behavior and MICP effectiveness. For all the sands, the MICP treatment gives rise to a significant increase in cyclic resistance and mitigates liquefaction. This enhancement is due to the formation of cementitious precipitates in the pores or on the surface of particles, which creates (1) bridges between particles and/or change in grain characteristics (i.e., size, roughness, angularity), and (2) an increase in density. For sands with various gradations, these two effects differ in magnitude: in the coarsest sand, the effect of density increase appears to be predominant whereas, in the finest and medium sands, the formation of bonds seems to play the major part. These results are important to evaluate the possibility of using this method to improve cyclic resistance in various sands, and to compare the treatment effect with other techniques.

The Effect of α-Fe2O3(0001) Surface Containing Hydroxyl Radicals and Ozone on the Formation Mechanism of Environmentally Persistent Free Radicals.

The formation of environmentally persistent free radicals (EPFRs) is mediated by the particulate matter's surface, especially transition metal oxide surfaces. In the context of current atmospheric complex pollution, various atmospheric components, such as key atmospheric oxidants ·OH and O3, are often absorbed on particulate matter surfaces, forming particulate matter surfaces containing ·OH and O3. This, in turn, influences EPFRs formation. Here, density functional theory (DFT) calculations were used to explore the formation mechanism of EPFRs by C6H5OH on α-Fe2O3(0001) surface containing the ·OH and O3, and compare it with that on clean surface. The results show that, compared to EPFRs formation with an energy barrier on a clean surface, EPFRs can be rapidly formed through a barrierless process on these surfaces. Moreover, during the hydrogen abstraction mechanism leading to EPFRs formation, the hydrogen acceptor shifts from a surface O atom on a clean surface to an O atom of ·OH or O₃ on these surfaces. However, the detailed hydrogen abstraction process differs on surfaces containing oxidants: on surfaces containing ·OH, it occurs directly through a one-step mechanism, while, on surfaces containing O3, it occurs through a two-step mechanism. But, in both types of surfaces, the essence of this promotional effect mainly lies in increasing the electron transfer amounts during the reaction process. This research provides new insights into EPFRs formation on particle surfaces within the context of atmospheric composite pollution.

Up-conversion luminescence and temperature sensing properties of Ho3+-, Tm3+-, and Yb3+-codoped Bi2WO6 materials in a water environment

A series of x%Ho3+, 5 %Tm3+, y%Yb3+:Bi2WO6 (x = 0, 0.5, 1, 3, 5; y = 0.5, 1, 3) luminescent materials was prepared using a high-temperature solid-phase method. The microstructure, up-conversion luminescence, and temperature sensing properties of the synthesized powders were analyzed. X-ray diffraction patterns revealed that doping with Ho3+, Tm3+, and Yb3+ ions at certain concentrations did not affect the orthorhombic crystal structure of the Bi2WO6 host. Scanning electron microscopy revealed that the morphology of the sample consisted of lumpy particles with a particle size range of 1–5 µm and agglomeration. SEM mapping and energy-dispersive X-ray spectroscopy analyses revealed that each element was relatively uniformly distributed on the particle surface. Under 980 nm excitation (380 mW), the strongest luminescence of the sample was obtained when both Ho3+ and Yb3+ doping concentrations were 1 %. Compared with the luminescence of the 5 %Tm3+ and 1 %Yb3+:Bi2WO6 sample, with increasing Ho3+ concentrations, the luminescence intensity of Tm3+ was first enhanced and subsequently weakened, whereas the luminescence of Ho3+ was significantly weakened, which indicates the positive energy transfer from Ho3+ → Tm3+. At 980 nm (80–380 mW), for the 1 %Ho3+, 5 %Tm3+, and 1 %Yb3+:Bi2WO6 sample, the 538 nm, 545 nm, 660 nm, and 804 nm emission peaks originated from the two-photon absorption. FIR660 nm/804 nm, FIR545 nm/804 nm, and FIR538 nm/804 nm were used to characterize the temperature and corresponded to temperature sensitivities Sr of 0.0046 K−1, 0.022 K−1 and 0.024 K−1 at 573 K, respectively. At 498 K, the minimum temperature resolution δT values were 0.03384 K, 0.03203 K and 0.04373 K. When the temperature increased from 298 K to 573 K, the powder sample luminescence gradually shifted from the yellow-green region to the red region. The results of environmental discoloration and thermochromic performance tests indicate that this sample has potential application in optical anti-counterfeiting. FIR804 nm /660 nm and FIR804 nm /538 nm were obtained for the 40 NTU turbidity suspension under identical excitation conditions. At 298 K, for the 40 NTU turbidity sample, the maximum Sr values were 0.0197 K−1 and 0.0405 K−1; at 340 K, the minimum temperature resolutions δT values were 0.54037 K and 0.66237 K. When the temperature decreased from 340 K to 298 K, the luminescence of the 40 NTU suspension samples gradually shifted from the yellow region to the green region.

Towards an efficient metal energy carrier for zero–emission heating and power: Iron powder combustion

In this study, the metal cyclonic combustor (MC2) was utilized to investigate the formation of nanoparticles (nPMs) and NOx during the combustion of iron powder under varying input conditions of equivalence ratio and oxygen concentration. Findings unveiled a consistent trend: both nanoparticle and NOx formations exhibit a similar response to changes in input conditions. Specifically, as the input equivalence ratio was increased or the oxygen concentration decreased, a simultaneous reduction in the formation of these pollutants was observed. This suggests a common influence of these factors on both nanoparticle and NOx formation. Additionally, the research highlighted a critical parameter in maintaining a self-sustainable stationary flame: ensuring that the iron particles remained relatively close together, with a maximum particle-to-particle distance of approximately 0.5 mm or a minimum total iron particle surface area of at least 0.02 mm2 per mm3 volume burner for oxidizer oxygen concentrations ranging from 13.5 % to 21 %. These findings provide valuable insights for optimizing the utilization of iron powder as a suitable option for burning in combustion processes and in the iron energy carrier cycle, enabling good energy conversion while minimizing environmental impacts. Novelty and Significance StatementThis study includes the first-ever measurements of nanoparticles and NOx formation during iron powder combustion at different input equivalence ratios and oxygen concentrations using a practical lab-scale burner. The concept can be adapted for commercial and industrial uses in heating and power. Furthermore, the findings of this study can be used to determine the optimum conditions for low emissions with a self-sustainable stationary flame during iron powder combustion, providing valuable insights into the combustion characteristics of iron powder and offering practical guidance for optimizing its combustion processes in the iron energy carrier cycle.

An Analytical Model for Predicting the Rate Performance of Battery Cells Under Mixed Kinetic Control

The prediction of battery performance conventionally relies on resource-intensive numerical simulations based on the porous electrode theory. For computational speedup, simplified physics-based models have proven attractive as they still capture the underlying reaction mechanisms to a certain degree. In this class of models, physical complexity is usually reduced by assuming a single rate-limiting reaction. For example, the single particle model describes battery cells limited only by the solid diffusion pathway [1]. On the flipside, our previous analytical model exploited inefficiency of electrolyte transport, particularly in thick electrodes [2]. With advancement in both electrode and electrolyte technologies, however, it becomes challenging for these models to handle more realistic batteries.In this work, we propose an improved physics-based analytical model that enables mixed control of both kinetic processes, reflecting both salt depletion and particle size effect. An extension to our uniform reaction (UR) model, the new model uses salt distribution in electrolyte to probe the accessible lithium in the electrode level. The added solid diffusion module calculates the equilibrium potential at particle surface, lithium concentration at particle surface (Cs), and in turn the particle-level depth of discharge. We refer to the model as the URCs model, recognizing its two components. The model features higher tunability as it now accepts function-valued electrode and electrolyte properties. It also allows for prediction of discharge voltage curves and energy output of the cell.The model is compared with numerical simulation over a wide range of cell parameters. It shows good agreement with simulated results in rate performance test, specific energy output test, and discharge voltage curves. Better alignment is observed for the NMC/Li half cell than the NMC/Gr full cell, likely due to mixed reaction type in the graphite anode. Figure 1 shows the comparison of voltage curves across various C rates for a half cell with 70um NMC electrode and particles of 4um radius. Additionally, the cells are optimized for their specific capacity against electrode thickness and porosity. The optimal parameters predicted by the model lie closely to the global optimum from numerical simulation. Figure 2 shows the optimization results for a full cell with particles of 4um radius, overlaid on contour lines generated from the URCs model.The model offers a speed up of over 500 times compared with state-of-art P2D solvers [3]. Furthermore, its compatibility with gradient-based optimization algorithms opens possibilities for more efficient global optimization schemes, in which the number of function calls can be reduced. The high efficiency and the analytical nature of the URCs model render it a powerful tool for both on-board applications and battery cell design.[1] Doyle, M. and Newman, J., 1997. Analysis of capacity–rate data for lithium batteries using simplified models of the discharge process. Journal of Applied Electrochemistry, 27, pp.846-856.[2] Wang, F. and Tang, M., 2020. A quantitative analytical model for predicting and optimizing the rate performance of battery cells. Cell Reports Physical Science, 1(9).[3] Sulzer, V., Marquis, S.G., Timms, R., Robinson, M. and Chapman, S.J., 2021. Python battery mathematical modelling (PyBaMM). Journal of Open Research Software, 9(1). Figure 1

(Invited) Sub-Particle-Resolution Microscopy Reveals Inter-Facet Junction Effects on Particulate Photoelectrodes

This presentation will describe our recent work in using single-particle/single-molecule imaging approaches to study photoelectrocatalytic properties of particulate semiconductor photocatalysts, important for many solar energy conversion technologies. In anisotropically shaped photocatalyst particles, the different constituent facets differ in their electronic and thus photoelectrocatalytic properties, and between different facets they may form inter-facet junctions at their adjoining edges, analogous to lateral two-dimensional (2D) heterojunctions or pseudo-2D junctions made of few-layer 2D materials. Using subfacet-level multimodal functional imaging, we uncover inter-facet junction effects on anisotropically shaped bismuth vanadate (BiVO4) particles and identify the characteristics of near-edge transition zones on the particle surface, which underpin the whole-particle photoelectrochemistry. The imaging tools, the analytical framework and the inter-facet junction concept pave new avenues towards understanding, predicting and engineering (opto)electronic and photoelectrochemical properties of faceted semiconducting materials, with broad implications in energy science and semiconductor technology.

Investigation of Dry-Made NMC 811 Electrodes with Varying Binder and the Conductive Agent Contents

Lithium-ion battery electrode materials consist of active materials (AM), conductive agents, and binders. Although conductive agents and polymeric binders occupy a small portion of the electrode, they play an indispensable role. Conductive agents are needed to improve the electronic conductivity of the electrode, while binders ensure mechanical integrity by providing particle/particle cohesion and electrode-film/substrate adhesion. Optimizing the interactions of active materials, conductive agents, and binders is crucial for achieving the desired electrode performance and durability. Although multiple studies have explored the impact of electrode composition for slurry-based electrodes, it is still unclear how composition affects the electrodes made by dry processes. In this study, we performed a detailed investigation of the effects of the different electrode compositions by changing the ratio of polyvinylidene difluoride (PVDF) binder and carbon black (CB) for dry-made LiNi0.8Mn0.1Co0.1O2 (NMC 811) electrodes. The electrostatic spray deposition method was used as a dry electrode fabrication process due to its many advantages, such as reduced energy consumption and inexpensive processing requirements. We investigated electrodes of four different compositions, 96:3:1, 96:2:2, 90:7.5:2.5, and 90:5:5 (AM:PVDF: CB), corresponding to PVDF/CB mass ratios of 1:1 and 3:1.We found that electrodes with a high PVDF/CB ratio of 3:1 have larger impedance than electrodes with a low PVDF/CB ratio of 1:1 due to the insulating aggregates of PVDF alone, causing deteriorated electrochemical performance. At the PVDF/CB ratio of 1:1, an even distribution of PVDF/CB on the AM particle surfaces and in the pores between the AM particles was observed. For both PVDF/CB ratios of 1:1 and 3:1, increasing the total amount of PVDF and CB (e.g., decreasing the AM amount) in the composite electrode enhanced both the C-rate and cycling performance. However, electrodes with the PVDF/CB ratio of 1:1 at high AM content (96%) still showed a comparable C-rate performance to that with lower AM content (90%). Thus, dry-made electrodes with high AM content can achieve a good high C-rate performance, especially for high-energy-density applications.This study provides a better understanding of the effects of CB/PVDF, which is key to finding an optimal structure and composition of the dry-made electrodes.