Transport Behavior Research Articles

Transport mechanism of uranyl nitrate in nanopore of geopolymer with different Si/Al ratios: Molecular dynamics simulation

Geopolymer is an amorphous cementitious material produced by geopolymerization using minerals or industrial waste as the main raw material under the action of activators. It can be used for safe treatment of heavy metal and radioactive pollution. This study applied molecular dynamics simulation to investigate the transport behaviour of uranyl nitrate in nanochannel of geopolymer, and focused on the influence of changes in the Si/Al ratio of geopolymer on the adsorption and diffusion of ions and water molecules. The simulation results described by density distribution, radial distribution function (RDF), hydrogen bonding network structure, mean square displacement (MSD) and diffusion coefficient. The density distribution shows that geopolymer has the strongest adsorption capacity for UO22+, followed by NO3−, and finally H2O. The results also indicate that the changes in molecular composition of geopolymer have a significant impact on kinetic characteristics of UO22+, NO3− and H2O. As the Si/Al ratio decreases, the adsorption capacity of geopolymer shows an upward trend, with the most significant improvement in the adsorption of UO22+. In addition, when the Si/Al ratio reduces, the migration rate of UO22+ and NO3− slows down. It could hinder the diffusion of ions in nanopores of geopolymer. The work could optimize the preparation of geopolymer adsorbent, and reveal the transport mechanism of uranyl nitrate in nanopore of geopolymer with different Si/Al ratios at the atomic scale.

Hydrothermal characteristics of ferrofluid in a wavy chamber with magnetic field-dependent viscosity: Effects of moving walls

The present investigation aims to scrutinize the role of different moving walls on the hydrothermal characteristics and thermal performance of a Fe3O4-H2O ferrofluid within a wavy chamber under mixed convection. Notably, the study also takes into consideration the effects of a magnetic field and internal heat generation or absorption phenomena. To achieve this, a numerical simulation employing a compact finite difference method is conducted, focusing on key factors such as the Richardson number (0.1≤Ri≤100), Hartmann number (0≤Ha≤30), magnetic orientation (00≤γ≤900), Grashof number (Gr=104), solid concentrations (0≤ϕnp≤0.04), magnetic number (0≤δ0≤1), Prandtl number (Pr=6.8377), and internal heat generation parameter (−2≤Q≤2). All of this is undertaken while carefully managing the ferromagnetic particle volume fraction. The primary aim is to assess how different types of moving walls affect the transport behavior of the ferrofluid and to determine the impacts of the magnetic field on the hydrothermal characteristics of the ferrofluid. The outcomes of this investigation reveal that the presence of moving walls leads to a non-uniform temperature distribution within the ferrofluid, significantly affecting the overall transport behavior. The addition of ferrofluid particles to the base fluid results in noteworthy enhancements in the average Nusselt numbers, signifying improved convective heat transfer efficiency. Specifically, Case-I experienced an increase of up to 3.21%, Case-II showed an improvement of 0.93%, Case-III exhibited a rise of 1.70%, and Case-IV demonstrated the highest enhancement of 20.71%. Furthermore, the inclusion of magnetic field-dependent viscosity and the internal heat generation coefficient significantly influences the behavior of the ferrofluid. The findings from this study hold paramount importance for the design and optimization of heat transfer systems that employ ferrofluids and have the potential to contribute to the development of novel technologies with a wide range of industrial applications.

Heusler-alloy-based magnetoresistive sensor with synthetic antiferromagnet

Heusler alloy has been widely utilized in magnetoresistive sensors to enhance the device performance. In this work, we theoretically investigate the performance of Heusler-alloy-based magnetoresistive sensors with a synthetic antiferromagnet (SAF) layer. The atomistic model combined with the spin accumulation model will be used in this work. The former is used to construct the reader stack and investigate the magnetization dynamics in the system. The latter is employed to describe the spin transport behavior at any position of the structure. We first perform simulations of the exchange bias (EB) phenomenon in the IrMn/ (CFS) system providing a high EB field. Then, a realistic reader stack of IrMn/CFS/Ru/CFS/Ag/CFS is constructed via an atomistic model. Subsequently, the resistance–area product (RA) and magnetoresistance (MR) ratio of the reader can be calculated by using the spin accumulation model. As a result of the spin transport behavior in the Heusler-alloy-based reader stack including SAF structure at 0 K, an enhancement of the MR ratio up to 120 and RA can be observed. This study demonstrates the important role of the Heusler alloy and SAF layer in the development of magnetoresistive sensors for the application of readers in hard disk drives with an areal density beyond 2 Tb in−2.

Simulation Study on the Mechanical Effect of CO2 Geological Storage in Ordos Demonstration Area

In order to understand the long-term process of CO2 storage and demonstrate its safety, multi-field coupled numerical simulation is considered a crucial technology in the field of geological CO2 storage. This study establishes a site-specific homogeneous thermo-hydro-mechanical coupling model based on TOUGH-FLAC3D coupling program using actual stratigraphic data from the Ordos demonstration area. The analysis investigates the transport behavior of CO2 within the formation considering pore permeability homogeneity, incorporates redistribution of effective stress and rock deformation, and provides a mechanical evaluation of the effectiveness of CO2 sequestration at this specific site. The findings indicate that: (1) the sealing effect of the cap rock depends on the difference of permeability between the reservoirs. The greater the permeability difference, the better the sealing effect. (2) High pore fluid pressure can lead to a decrease in the effective stress of rocks, causing deformation. After simulation calculations, the maximum deformation of rocks can reach 7.79 mm within a decade of CO2 injection. (3) Under the condition of continuous CO2 injection, the pore pressure will not be able to dissipate quickly and will continue to rise, and eventually shear failure will occur in the rock layer, but it is mainly concentrated in the lower part of the cap rock.

Azonia‐Naphthalene: A Cationic Hydrophilic Building Block for Stable N‐Type Organic Mixed Ionic‐Electronic Conductors**

AbstractConjugated polymers that can efficiently transport both ionic and electronic charges have broad applications in next‐generation optoelectronic, bioelectronic, and energy storage devices. To date, almost all the conjugated polymers have hydrophobic backbones, which impedes efficient ion diffusion/transport in aqueous media. Here, we design and synthesize a novel hydrophilic polymer building block, 4a‐azonia‐naphthalene (AN), drawing inspiration from biological systems. Because of the strong electron‐withdrawing ability of AN, the AN‐based polymers show typical n‐type charge transport behaviors. We find that cationic aromatics exhibit strong cation‐π interactions, leading to smaller π–π stacking distance, interesting ion diffusion behavior, and good morphology stability. Additionally, AN enhances the hydrophilicity and ionic‐electronic coupling of the polymer, which can help to improve ion diffusion/injection speed, and operational stability of organic electrochemical transistors (OECTs). The integration of cationic building blocks will undoubtedly enrich the material library for high‐performance n‐type conjugated polymers.

Azonia-Naphthalene: A Cationic Hydrophilic Building Block for Stable N-Type Organic Mixed Ionic-Electronic Conductors.

Conjugated polymers that can efficiently transport both ionic and electronic charges have broad applications in next-generation optoelectronic, bioelectronic, and energy storage devices. To date, almost all the conjugated polymers have hydrophobic backbones, which impedes efficient ion diffusion/transport in aqueous media. Here, we design and synthesize a novel hydrophilic polymer building block, 4a-azonia-naphthalene (AN), drawing inspiration from biological systems. Because of the strong electron-withdrawing ability of AN, the AN-based polymers show typical n-type charge transport behaviors. We find that cationic aromatics exhibit strong cation-π interactions, leading to smaller π-π stacking distance, interesting ion diffusion behavior, and good morphology stability. Additionally, AN enhances the hydrophilicity and ionic-electronic coupling of the polymer, which can help to improve ion diffusion/injection speed, and operational stability of organic electrochemical transistors (OECTs). The integration of cationic building blocks will undoubtedly enrich the material library for high-performance n-type conjugated polymers.

Quantification of Gas Transport Behavior During Coalbed Methane Extraction in A Coal Seam Considering a Dual-Porosity/Single-Permeability Model

Quantification of Gas Transport Behavior During Coalbed Methane Extraction in A Coal Seam Considering a Dual-Porosity/Single-Permeability Model

Effect of hydrostatic pressure on thermal transport properties of Tl3XSe4 (X = V, Ta, Nb): A First-Principles study

Recently, Tl3XSe4 (Abbreviated as TlXSe; X = V, Ta, Nb) crystals have been found to exhibit ultra low lattice thermal conductivities κl (∼0.15 W/mK at 300 K), ultra high figure of merit ZT (3 ∼ 4 at 300 K) and thus show great potentials in the fields of thermoelectric and engineering thermal management. Generally, thermal insulation devices and thermoelectric devices are used in harsh working environment, such high/low temperature, high pressure and so on. In order to further evaluate the industrial application values of TlXSe crystals, in this work, we explored their thermal transport behaviors under high pressures based on first-principles calculations method. The results show that TlXSe materials can maintain structural stability under high pressure up to 8 GPa, and their κl values increase about 2 ∼ 4 times under the high pressure of 0 ∼ 8 GPa. The increases of κl values are mainly due to the co-coupling effects of the increased phonon harmonicity and decreased phonon anharmonicity caused by high pressures. For all that, the κl values of TlXSe compounds are still below 0.5 W/mK at 300 K under the high pressure of 0 ∼ 8 GPa, which are also lower than those of most thermal insulation and thermoelectric materials. This work highlights the future potential applications of TlXSe crystals in thermal management, thermoelectric and many other fields, and thus provides useful information for further experimental and theoretical studies.

Uniqueness of Nanoscale Confinement for Fast Water Transport: Effect of Nanotube Diameter and Hydrophobicity.

Inspired by the enhanced water permeability of carbon nanotubes (CNTs), molecular dynamics simulations were performed to investigate the transport behavior through nanotubes made of boron nitride (BNNT), silicon carbide (SiC), and silicon nitride (SiN) alongside carbon nanotubes (which have different hydrophobic attributes) considering their implication for reverse osmosis (RO) membranes under different practical environments. According to our findings, not only do CNTs but also other kinds of nanotubes exhibit transition anomalies with increasing diameter. Utilizing the robust two-phase thermodynamic (2PT) methods, the current examinations shed light on thermodynamic origin of favorable water filling of these nanotubes. The results show that regardless of the nanotube material, the filling of water inside small nanopores (d < 10 Å) as well as within pores of diameter larger than 15 Å will always be favored by the entropy of filling. However, the entropic preference for filling nanotubes with a diameter of 10-15 Å depends on the constituent material. In particular, the enhancement in total entropy of confined water was mainly due to the increased rotational freedom of confined water molecules. The thermodynamic origin of water transport was correlated with the structural and fluidic behavior of water inside these nanotubes. The observed data for density, flow, structure correlation functions, water-water coordination, tetrahedral order parameter, hydrogen bonds, and density of states functions quantitatively support the observed entropy behavior. Of critical importance is that the present study demonstrates the effectiveness of RO filtration using nanotubes of boron nitride rather than carbon. Furthermore, it was found that one should avoid the use of silicon nanotubes unless filtration needs to be performed under harsh environments where nanotube of other materials cannot survive. Specifically, the results show that both the structural and dynamic properties of water confined in BNNTs are similar to those of CNT's, and for SiNT it is similar as SiC. Our results show that besides the nanotube material, the chirality index of the nanotube also plays a significant role in determining the structure, dynamics and thermodynamics of confined water molecules.

Surface Roughness Effects on Confined Nanoscale Transport of Ions and Biomolecules.

Biological channels, especially membrane proteins, play a crucial role in metabolism, facilitating the transport of nutrients and other materials across cell membranes in a bio-electrolyte environment. Artificial nanopores are employed to study ion and biomolecule transport behavior inside. While the non-specific interaction between the nanopore surface and transport targets has garnered significant attention, the impact of surface roughness is overlooked. In this study, Nanopores with different levels of inner surface roughness is created by adjusting the FIB (Focus Ion Beam) fabrication parameters. Experiments and molecular dynamics (MD) simulations are employed to demonstrate that greater roughness results from larger FIB beam currents and shorter processing times. Lower roughness increases the capture rate of biomolecules, while greater roughness enhances the normalized blockade current (ΔI/I0 ). The phenomenon of rougher nanopores are attributed to a barrier-dominated capture mechanism and more likely to induce DNA folding. This transport barrier exists in rough nanopores by utilizing steer molecular dynamics (SMD) simulations to investigate the force profile of a dA10 DNA molecule during translocation is demonstrated. This work illustrates how surface roughness influences the ionic current features and the translocation of biomolecules, paving a new way for tunning the molecule transport in nanopores.

Pollutant transport behavior through polymer cutoff wall: Laboratory test and analytical model investigation

Polymer cutoff wall has emerged as a new and promising technology for anti-seepage and anti-pollution in geotechnical engineering. With notable advantages such as rapid sealing, high efficiency, and environmental friendliness, this technology has garnered significant attention. This study presents a systematic investigation into the transport characteristics of pollutants in polymer materials, with a specific focus on the transport mechanisms through polymer cutoff wall. The research investigates various factors that influence the pollutant transport characteristics in polymer materials. The objective is to analyze the pollutant transport behavior and obtain the transport parameters. Moreover, the study develops and solves a one-dimensional transport model incorporating partition-diffusion-partition mechanisms, aiming to determines the long-term service performance of polymer wall. These findings contribute to a better understanding of pollutant transport through polymer walls, which is crucial for the future advancement and utilization of this technology.

Columnar Liquid Crystal Enables In‐Situ Dispersing of Excess PbI2 Crystals for Efficient and Stable Perovskite Solar Cells

AbstractExcess PbI2 has been deemed as indispensable component to boost the efficiency of perovskite solar cells (PSCs). However, the random aggregation of PbI2 crystals seriously disturbs the transport behavior of the carrier and accelerates the degradation of perovskite film. Herein, an effective strategy to in situ disperse excess PbI2 crystals via the columnar liquid crystal (T6TE) is developed. Rapid self‐assembly induced by intermolecular π–π interaction enables T6TE to form the ordered columnar phase with “edge‐on” orientation in perovskite. The columnar T6TE can efficiently disperse excess PbI2 crystals with the merits of strong negative electrostatic potential and highly steric hindrance. Target perovskite deserves preferable crystallization and reconstructed surface, leading to reduced defects density, less residual stress, and efficient carrier transport. Besides, the T6TE significantly impedes the degradation of perovskite film and the formation of Pb0 defects. Resultant T6TE‐assisted PSCs achieve the champion power conversion efficiency (PCE) of 24.27% for mixed Cs+‐FA+‐MA+ perovskite. The PCE of a larger area (1 cm2) device reaches to 21.50%. The unencapsulated device maintains ≈85% of the initial PCE after 1500 h storage in the atmosphere with 40–60% relative humidity. This work provides a new strategy to in situ disperse excess PbI2 by incorporating columnar liquid crystal for the first time.

Effect of surface roughness and morphology on the adsorption and transport of CH4/CO2 mixtures in nanoporous carbons

We report here molecular simulations of the adsorption and transport behaviour of CH4/CO2 mixtures in two types of non-ideal carbon nanopores. One model decorates an otherwise slit pore with surface imperfections which disrupt the smooth walls; a second model considers a disordered media, formed of randomly arranged coronene flakes, resulting in significant tortuosity. Boundary-Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) and External Force Non-Equilibrium Molecular Dynamics (EF-NEMD) are used to study adsorption and transport properties in both types of pores with varying degrees of rugosity and tortuosity. Intermolecular interactions and bulk fluid properties are described by the statistical associating fluid theory (SAFT) coarse-grained Mie potential and equation of state respectively. Strong CO2 adsorption and fast CH4 transport are observed in smooth slit pores. Small instances of surface rugosity change the dynamics significantly, reducing the transport diffusivity by over an order of magnitude. The fast plug-like flow reported in slit pores dissipates with increasing rugosity, indicating a fundamental change in the flow pattern. Furthermore, rugose pores exhibit a lower capacity for CO2 adsorption, suggesting the performance of CO2 -enhanced oil recovery may be overestimated by the smooth pore models. A pore characteristic factor is shown to be appropriate to correlate the transport diffusivities in nano-pores.

Breaking the Permeability-Selectivity Trade-Off: Advanced carbon molecular sieve membranes derived from thermally rearranged Mixed-Matrix membrane precursors

A crucial problem in membrane-based gas separation is to fabricate membranes with excellent permeability, selectivity, and stability. Here, a high-performance carbon molecular sieves membrane of TR-CMS/SSZ-13 was successfully produced by pyrolyzing a thermally rearranged (TR) mixed matrix membrane (MMM) that obtained from a copolyimide precursor (6FDA/ODA/6FAP(3:2)) and SSZ-13 zeolite as filler at 450 °C. The effect of SSZ-13 zeolite content and structures of precursors on the transport behavior of derived CMS membranes was thoroughly studied. After TR process, the as formed polybenzoxazole (PBO) chain resulted in an enhanced rigidity, higher fractional free volume (0.15 vs 0.17), and a significantly increased (1898 times) BET surface area. Further enhancing the treatment temperature to 650 °C, the formed TR-CMS membranes exhibited a huge improved BET surface area from 228.2 to 639.3 m2/g, delivering a remarkable gas separation performance with H2 permeability of 7089 Barrer and H2/CH4 selectivity of 136. When doping with SSZ-13 till 15 wt%, the TR-CMS/SSZ-13–15 % showed an even higher H2 (9726 Barrer) and CO2 permeability (6932 Barrer), as well as H2/CH4 (150 vs 136) and CO2/CH4 (107 vs 57) selectivity than the pure TR-CMS, which surpassed the newest 2019 Robeson Upper bound. This can associate with the strong interaction between the modified SSZ-13 and the polymer matrix that prevent the collapse of the aromatic strand during the pyrolysis process, thereby create more ultra-micropore volume and concentration. Conclusively, pyrolyzing TR-MMM precursor is an effective way to form high-performance membranes with good potential for CO2 separation and H2 purification.

Spatial distribution, isomer signature and air-soil exchange of legacy and emerging poly- and perfluoroalkyl substances

Widespread occurrences of various poly- and perfluoroalkyl substances (PFAS) in terrestrial environment calls for the growing interest in their transport behaviors. However, limited studies detected PFAS with structural diversity in tree barks, which reflect the long-term contamination in atmosphere and play a vital role in air-soil exchange behaviors. In this study, 26 PFAS congeners and typical branched isomers were investigated in surface soils and tree barks at 28 sites along the Taihu Lake, Taipu River, and Huangpu River. Concentrations of total PFAS in soils and tree barks were 0.991–29.4 and 7.99–188 ng/g dw, with PFPeA and PFDoA were the largest contributors in the two matrices. The highest PFAS levels were found in the Taihu Lake watershed, where textile manufacturing and metal plating activities highly prosper. With regard to the congener and isomer signatures, short-chain homologs dominated in soils (65.5%), whereas long-chain PFAS showed a major proportion in barks (41.9%). The composition of linear isomers of PFOS, PFOA and PFHxS implied that precursor degradation might be an important source of PFAS in addition to the 3M electrochemical fluorination (ECF). Additionally, the distance from the emission source, total organic carbon (TOC), logKOA and logKOW were considered potential influencing factors in PFAS distributions. Based on the multi-media fugacity model, about 71% of the fugacity fraction (ffs) values of the PFAS were below 0.3, indicating the dominant deposition from the atmosphere to the soil. The average fluxes of air-soil exchange for PFAS were −0.700 ± 11.0 ng/(m2·h). Notably, the estimated daily exposure to PFAS ranged from 9.57 × 10−2 to 8.59 × 10−1 ng/kg·bw/day for children and 3.31 × 10−2 to 3.09 × 10−1 ng/kg·bw/day for adults, suggesting low risks from outdoor inhalation and dermal uptake. Overall, results from distribution with structural diversity, air-soil exchange and preliminary risk assessment. This study provided in-depth insight of PFAS in multi-medium environment and bridged gaps between field data and policy-making for pollution control.

An experimental study of the effect of individual upper airway anatomical features on the deposition of dry powder inhaler formulations

This study aims to investigate the effects of different pharynx anatomical features on the delivery of inhaled aerosols. Six in-vitro upper airway models reconstructed using anatomical images acquired by Magnetic Resonance Imaging (MRI) were used for the experiments. A geometrically accurate airway model was produced, and five other different airway models, each missing one or more specific anatomical features: the uvula, epiglottis, and/or soft palate, were derived from the original model. Hence, the geometrical boundaries of the six models were the same except at regions where specific anatomical structures were removed, and this was done to allow meaningful comparisons between the different geometries to be made using specific measurements. Spray-dried mannitol powder (volume median particle size and span were 3.22 μm and 1.90 μm, respectively) was loaded into a capsule-based dry powder inhaler with different resistance, an Osmohaler™ (low resistance), or Handihaler® (high resistance), attached to the inlet of the airway model, which its outlet was connected to a Next-Generation Impactor (NGI). The studies were performed using flow rates of 30 and 60 LPM. High-performance liquid chromatography (HPLC) was used to quantify the mass deposition of particles in different stages of the NGI and airway replicas. Results from this study show that widening the space between the oral cavity and oropharynx, exemplified by one of the six replicas developed, significantly decreases upper airway deposition as well as increases the fine particle fraction. The case with the highest deposition (63.5%) occurred in the pharynx replica with the soft palate present (at 60 LPM with the Hanihaler), while the lowest deposition (26.0%) occurred in the replica without the soft palate and epiglottis (at 30 LPM with the Osmohaler). This study highlights that in addition to the resistance of the inhalers, their interactions with the human airway anatomical features are likely to play important roles in the subsequent lung dose. Results from this study are novel because while the effects of different inhaler resistance in a given airway replica is known, the effects contributed by specific pharynx anatomical features on particle transport behaviour have not been studied experimentally or reported on in the literature. This study shows that space adjacent to the soft palate affects particle deposition dramatically but the effect appears to be more significant when using the Handihaler and for the high flow rate cases.

Modulated transport and magnetic behavior in antiferromagnetic NdNiO3/SrIrO3 bilayers

Antiferromagnetic spintronics is intrigued due to its unique properties that could break through the restrictions in ferromagnets. A 3d/5d transition metal oxide heterostructure is a good platform in antiferromagnetic spintronics research since the strong spin–orbit coupling in 5d oxides may bring about delicate interaction with the correlation energy and motivate unconventional phenomena. Here, the transport and magnetic characters of bilayers composed of antiferromagnetic 3d perovskite NdNiO3 and 5d perovskite SrIrO3 were investigated. The decreased metal–insulator transition and Néel temperature associated with suppressed negative magnetoresistance, emerged spin-glass like phenomenon, and the humped nonlinear Hall effect were observed in NdNiO3/SrIrO3 bilayers, which were absent in NdNiO3 and SrIrO3 pure films. It suggests the important role of interfacial interaction between NdNiO3 and SrIrO3 in modulating heterostructure transport and magnetic behavior and also manifests that complex magnetic structures might be realized in NdNiO3/SrIrO3 bilayers.

Electrolyte Flow through Porous Carbon Electrodes Under Compression in the Hydrogen-Bromine Redox Flow Battery

The conditions of electrolyte flow affect the performance of redox flow batteries through the combined effect of pumping energy and electrode overpotential. In the hybrid hydrogen-bromine flow battery the conditions of electrolyte flow depend on the trans-membrane pressure exerted by hydrogen gas in the membrane electrode assembly, which has a compressive effect on the liquid side electrode.This study aims at characterizing the effect of hydrogen pressure on flow characteristics and investigate its effect on transport behavior. We selected two types of porous carbon electrodes, carbon paper and carbon cloth, with and without surface conditioning, and study liquid flow at the compression ratios expected in a hydrogen-bromine cell under increasing operation pressure.Combination of electrode characterization with electrolyte velocity measurements obtained by particle image velocimetry in flow-through configuration allow characterization of liquid flow through porous electrodes, and attempt to relate it to electrode morphology. Electrochemical testing is then is used to reveal the effect of electrode compression on electrochemical active surface area, estimated by the capacitance of the double layer, and cell polarization.The velocity field is revealed to be highly dependent on the fiber structure of the electrode and surface conditioning. The effect of compression manifests early and impacts the uniformity of flow through the porous structure. Additionally, the changes in active area and cell resistance result in a complex combination of factors that determine cell polarization. Figure 1

Exploring the Transmembrane Behaviors of Dietary Flavonoids under Intestinal Digestive Products of Different Lipids: Insights into the Structure-Activity Relationship In Vitro.

This study aimed to investigate the transmembrane transport behavior and structure-activity relationships of various dietary flavonoids in the presence of dietary lipids derived from different sources in vitro. Results revealed that the digestion products of soybean oil (SOED) and lard (LOED) augmented the apparent permeability coefficients of most dietary flavonoids, and SOED exhibited higher transport compared with LOED. The structural properties of flavonoids and the potential interactions between fatty acids in these digestion products and flavonoids may influence the outcomes. 3D quantitative structure-activity relationship analyses revealed that incorporating small-volume groups at position 8 of the A-ring augmented the transmembrane transfer of flavonoids in the LOED system compared with the control group. By contrast, the integration of hydrophobic groups at position 5 of the A-ring and hydrogen bonding acceptor groups at position 6 of the A-ring enhanced the transmembrane transportation of flavonoids in the SOED system. Molecular dynamics simulations revealed that the SOED system may facilitate the interactions with flavonoids to form more stable and compact fatty acid-flavonoid complexes compared to the LOED system. These findings may provide valuable insights into flavonoid absorption to facilitate the development and utilization of functional foods or dietary supplements based on dietary flavonoids.

(Invited) Leveraging Imaging Techniques to Accelerate the Advancement of Polymer Electrolyte Membrane Water Electrolyzers

Polymer electrolyte membrane water electrolyzers (PEMWEs) are critically needed to meaningfully incorporate clean renewable energy into our energy, transportation, and manufacturing sectors, for without this energy conversion mechanism, the intermittency of renewable energy will always pose a prohibitive cost barrier to practical use. However, in addition to overcoming the intermittency issue of renewable energy, energy storage also has the power to transform current energy infrastructure, particularly when plagued by older systems that lack modularity and flexibility. For example, electricity grids are often constrained to move electricity in and out of a jurisdiction with careful predictions based on past use and future needs. This comes at a cost when electricity must be sold at a loss to prevent a catastrophic surplus of electricity in the grid. While the potential for PEMWEs is tremendous, we must reduce their capital and operating costs in order to reach widespread adoption. In recent years, important work in the field has contributed to advancing PEMWEs in a variety of areas from new materials to flow field design; however, experimental validation, particularly spatially resolved, is necessary to take a fully informed approach to tailoring these materials and architectures.In this talk, I will discuss how we use X-ray and neutron imaging, both ex situ and operando, to provide high spatial and temporal resolution experimental performance and materials characterization for PEMWEs to inform our design process for new materials fabrication, new architectures, and operating parameters. We obtained nano-scale, 3D imaging of PEMWE catalyst layers to inform the stochastic simulations used to uncover the influence of pore size and ionomer distributions on electrical and ionic conductivities. We also used operando X-ray imaging to elucidate the influence of catalyst layer and porous transport layer interfacial conditions on liquid and gas transport behaviour. By applying neutron imaging, we elucidated the impact of temperature on the distribution heterogeneity of liquid water reactant at the catalyst layer. I will also discuss how we are using soft X-rays to perform synchrotron-based scanning transmission X-ray microscopy with absorption spectroscopy to uncover heterogeneity across performance and material characteristics for the PEMWE. Through these highly resolved techniques (in terms of time and space), we aim to advance our predictive models for designing next generation materials, interfaces, and flow configurations for high performance water electrolyzers.