Effective Separation Research Articles

Deep eutectic supramolecular polymers based HPLC stationary phase: Green synthesis strategy and promising application prospects

BackgroundDeep eutectic solvents (DESs) have been widely and significantly applied in various fields due to their outstanding features such as low cost, easy preparation and good biodegradability. As novel derivatives of DESs, deep eutectic supramolecular polymers (DESPs) combine the macroscopic state of DESs with the covalent interactions of supramolecular polymers, which also possess the properties of DESs as multifunctional materials. Therefore, DESPs are believed to be promising candidates for separation science. However, there are no studies on the application of DESPs as stationary phases for HPLC analysis. ResultsIn this work, a novel DESP based HPLC stationary phase (Poly(DES)@SiO2) was developed for the first time through a green synthesis method by using DES as the polymerization monomer as well as the reaction medium. The results manifest that this novel Poly(DES)@SiO2 column can well interact with analytes through various mechanisms, and realize selective separation of a wide range of structurally similar hydrophilic/hydrophobic substances. More importantly, the separation of hydrophobic analytes on the Poly(DES)@SiO2 column is less time-consuming with fewer organic eluent, although the column efficiency is slightly lower than that of commercial C18 column. Furthermore, the Poly(DES)@SiO2 column exhibits excellent mechanical stability and satisfactory separation repeatability for steroid hormones. Therefore, a reliable method was established for detecting steroid hormones in actual samples with the recoveries ranging from 94.56 % to 103.84 %, which can meet the detection needs of commonly seen steroid hormones in food and the environment. SignificanceIn summary, this work provides some valuable theoretical references for the synthesis of new DESP based stationary phases through a green and facile strategy, and meanwhile, verifies the feasibility of DESP for effective HPLC separations. In addition, the promising application prospect of DESP based stationary phases in the analysis of complex samples has also been demonstrated, expanding the potential application of DES in separation science.

G-C3N4 based Z-scheme photocatalysts for tetracycline degradation: A Comprehensive Review

Graphitic carbon nitride (g-C3N4) has garnered significant attention due to its low cost, ease of preparation, high chemical stability, and non-toxicity. Nevertheless, pristine g-C3N4 faces challenges in simultaneously achieving a broad absorption range, high stability, efficient charge separation, and strong redox capability, which hampers its practical applications. Recently, g-C3N4-based Z-scheme photocatalysts have emerged as research hotspots owing to their robust redox ability, effective charge carrier separation, and capacity to harness visible light for degradation of tetracyclines (TCs) in waters. This review delves into the fundamental photocatalysis, and application of g-C3N4-based Z-scheme photocatalysts for the degradation of TCs pollutants. The review concludes with final remarks and a concise discussion on the prospects of g-C3N4-based Z-scheme photocatalysts.

A straightforward strategy to modulate ROS generation of AIE photosensitizers for type-I PDT

Type-I photodynamic therapy (PDT), valued for its reduced oxygen requirement, generates highly cytotoxic •OH radicals. However, conventional strategies for developing type-I photosensitizers (PSs) are complex and involve intricate organic synthesis. Herein, we present a novel strategy to alter the generation of reactive oxygen species (ROS) by simply manipulating the twisting degree of donor–acceptor (D−A) type aggregation-induced emission (AIE) PSs. Specifically, natural saturated fatty acids are employed to modulate the twisting state of AIE PSs, with higher doping ratios yielding more twisted structures and increased type-I ROS generation. In contrast, fatty acids with higher crystallinity promote planar structures and type-II ROS generation. Theoretical calculations suggest that AIE PSs with highly twisted structures lead to a prominent reduction in ΔEST and effective separation of electron−hole pairs, thereby favoring efficient intersystem crossing and charge transfer. The PDT system primarily driven by type-I ROS exhibits efficient bactericidal activity against clinically drug-resistant bacteria, which remarkably accelerates the recovery of bacteria-infected wounds in mice. This study demonstrates the first example of modulating ROS generation type by manipulating the twisting degree of D−A type AIE PSs, eliminating the need for intricate molecular design and organic synthesis. The proposed strategy opens up new avenues for advancing PDT applications.

Facile fabrication of BiOI/ZIF-67 Z-scheme heterojunction photocatalyst for visible-light-driven tetracycline degradation

In this paper, a novel Z-scheme BiOI/ZIF-67 photocatalyst (BOI/ZIF) was successfully prepared using an in-situ growth method, and its effectiveness in degrading tetracycline (TC) under visible light was assessed. Using a range of characterization techniques, the crystal structure, elemental composition, microstructure and optical characteristics of the composite catalyst were examined. Simultaneously, a 30% mass ratio catalyst (BOI/ZIF-30) could remove 91% of TC under visible light, which was 41% and 28% greater than the degradation rates of BiOI and ZIF-67, respectively. These results demonstrated that BOI/ZIF exhibited strong photocatalytic activity and excellent stability. The results of the radical quenching experiment and electron spin resonance revealed that h+ and •O2− were the principal chemical substances responsible for TC degradation, corresponding with the suggested charge transfer mechanism of Z-scheme heterojunction. The Z-scheme heterojunction created between BiOI and ZIF-67 improved the effective separation of photogenerated carriers and boosted the efficiency of TC degradation. This study offers a promising method for designing photocatalytic systems to break down antimicrobial contaminants.

Membrane Separations in Biomass Processing.

The development of integrated biorefineries and the greater utilization of biomass resources to reduce dependence on fossil fuel-derived products require research emphasis not just on conversion strategies but also on improving separations associated with biorefining. A significant roadblock towards developing biorefineries is the lack of effective separation techniques evidenced by the lack of literature in this area. Additionally, high conversion yields may only be realized if effective separations generate feedstock of sufficient purity - this makes research into biomass conversion strategies all the more critical. In this review, the challenges associated with biomass separations are discussed, followed by an overview of the most appropriate separation strategies for processing biomass. One of the unit operations most appealing for biorefining, membrane separations (MS), is then considered along with a review of the recent literature utilizing this technique in biomass processing.

Enhanced photocatalytic performance of magnetically reclaimable N-doped g-C3N4/Fe3O4 nanocomposites for efficient tetracycline degradation

The growing environmental challenge posed by the persistence of tetracycline (TC) antibiotics in natural waters is of increasing concern. To address this, there is an imperative need for advanced methods to mitigate TC residues. Herein, we demonstrate the preparation of nitrogen-doped graphitic carbon nitride integrated with magnetic Fe3O4 (N-g-CN/Fe3O4) composites, showcasing narrow band gaps optimized for TC degradation. These advanced materials, conceived through a thermal poly-condensation approach, utilize citric acid and melamine as precursors for nitrogen and g-CN, respectively. These composites exhibit a face-centered cubic architecture, with particle dimensions between 8 to 12 nm and encompassing both meso and microporous structure. The results of the Brunauer–Emmett–Teller analysis indicated specific surface areas of 6.73 m²/g for g-CN, 69.80 m²/g for N-g-CN, 62.55 m²/g for Fe3O4, and 148.32 m²/g for N-g-CN/Fe3O4. These values demonstrate an increase in surface area upon the incorporation of heteroatom of nitrogen and Fe3O4, into the g-CN matrix, thus influence the photocatalytic performance. Under solar light exposure, the synthesized photocatalysts demonstrated photocatalytic activity with a degradation efficiency of 94.16 % within 120 min. Specifically, the N-g-CN/Fe3O4 (22.5 %) composites exhibited remarkable photocatalytic efficiency due to the narrow band gap energy between N-g-CN and Fe3O4, enhanced light absorption in the visible range, and effective charge carrier separation and transportation to the pollutants. N-g-CN/Fe3O4 (22.5 %) composites demonstrated good recyclability (five cycles), magnetic sustainability, and stability for the degradation of TC and emerging pollutants from wastewater using photocatalysts. Similarly, FGCN composites exhibited good recyclability (five cycles), magnetic retrievability, and stability for degrading organic and emerging pollutants from wastewater through photocatalysis. This efficiency can be attributed to the harmonious combination of nitrogen doping, refined surface area, and the natural heterojunction between N-g-CN and Fe3O4.

Pattern-based assessment of the influence of catchment characteristics on urban stormwater quality

ABSTRACT Use of traditional catchment characteristics and lack of effective separation of catchment characteristics from rainfall characteristics limits the adequate understanding of the actual influences of catchment characteristics on stormwater quality. In this context, this study adopted a pattern-based separation approach to identifying common events from three rainfall clusters of study catchments, where rainfall characteristics for identified common 8, 9 and 36 events are similar, but catchment characteristics are different. This study identified that the locations of pervious surfaces and urban forms are also important catchment characteristics. The contribution of the pervious area to runoff is significant for long durational (cluster 1) and high-intensity (cluster 3) rainfall events associated with low antecedent dry days and initiated at around 35 mm rainfall depth. A catchment having a large impervious area and pervious area located at far distances from the drainage system can contribute more pollutant load at first 10% runoff volume. High socio-economic developed urban form can contribute a high fraction wash-off corresponding to 10–70% runoff volume due to traffic-related behaviour and various anthropogenic activities. The developed knowledge will overcome the shortcomings of lumped characteristics-based treatment design and improve the efficiency of current stormwater treatment system design practices.

The Impact of Pandemic-Induced Separation and Visitation Restrictions on the Maternal-Infant Dyad in Neonatal Units: A Systematic Review.

The COVID-19 pandemic affected the maternal-infant dyad, especially due to visitation restrictions in neonatal units. These changes may impact the psychological, physical, and developmental health of mothers and newborns. This systematic review evaluates the impact of enforced separation and restrictive visitation policies in neonatal units during the pandemic, focusing on the maternal-infant dyad. Data sources include CINAHL, MEDLINE, Web of Science, APA PsycINFO, Academic Search Ultimate, and Embase, covering studies published between 2020 and 2024. A detailed search was conducted using terms related to COVID-19, maternal and neonatal health, and visitation restrictions in neonatal units. Articles were included if they were peer-reviewed, written in English, and focused on the impact of visitation restrictions on maternal and neonatal health. The data extraction process began with 789 references. After removing duplicates, we screened titles and abstracts. We then conducted a full-text assessment of the remaining studies, selecting 14 that met the inclusion criteria. The analysis showed significant emotional, psychological, and developmental impacts on mothers and newborns due to pandemic-induced separation and inconsistent policies. It highlighted depressive symptoms, stress, bonding disruptions, and the effectiveness of virtual bonding. The review emphasizes the need for family-centered care, coping strategies, and virtual bonding in neonatal units. It calls for culturally sensitive policies to support mothers and infants during crises. The review also highlights the importance of studying the long-term effects of pandemic-induced separations and improving support for future health emergencies.

Copper porphyrin modified BiOBr/Bi19S27Br3 for efficient CO2 photoreduction

The insufficient solar light response ability of the photocatalyst, rapid recombination of interface charges, and lack of active sites significantly inhibit the efficiency of photocatalytic CO2 reduction. Addressing these challenges simultaneously is a very challenging task. Herein, an interface engineering coupled surface polarization strategy is proposed to optimize the CO2 photoreduction performance. The copper tetracarboxyphenylporphyrin (CuTCPP) modified BiOBr/Bi19S27Br3 (BBS) heterostructure was developed. The built-in electric field formed between BiOBr and Bi19S27Br3 interfaces induces the effective interfacial charge separation, while the surface polarization of CuTCPP induces the transfer of electrons from the conduction band (CB) of BBS to the CB of CuTCPP. Benefiting from this unique configuration and abundant active sites in CuTCPP, greatly improved photocatalytic CO2 reduction performance can be realized. Without adding cocatalysts and sacrificial agents, the optimized CO generation performance of CuTCPP-BiOBr/Bi19S27Br3 (BBS-CT) is 3.5 times higher than that of BBS. This work provides valuable insights of interface engineering coupled surface polarization strategy for collaborative improve the photocatalytic CO2 reduction performance.

Construction of Co-Modified MXene/PES Catalytic Membrane for Effective Separation and Degradation of Tetracycline Antibiotics in Aqueous Solutions

The application of antibiotics has advanced modern medicine significantly. However, the abuse and discharge of antibiotics have led to substantial antibiotic residues in water, posing great harm to natural organisms and humans. To address the problem of antibiotic degradation, this study developed a novel catalytic membrane by depositing Co catalysts onto MXene nanosheets and fabricating the polyethersulfone composite (Co@MXene/PES) using vacuum-assisted self-assembly. The dual role of MXene as both a carrier for Co atoms and an enhancer of interlayer spacing led to improved flux and catalytic degradation capabilities of the membrane. Experimental results confirmed that the Co@MXene/PES membrane effectively degraded antibiotics through peroxymonosulfate activation, achieving up to 95.51% degradation at a cobalt concentration of 0.01 mg/mL. The membrane demonstrated excellent antibacterial properties, minimal flux loss after repeated use, and robust anti-fouling performance, making it a promising solution for efficient antibiotic removal and stable water treatment.

Comparative characteristics of separation plastics of the anterior abdominal wall in the prevention of compartment syndrome in herniology

Research Objective: To evaluate the effectiveness of separation plastic in reducing intra-abdominal hypertension in midline ventral hernia surgery in an experimental setting. Materials and Methods. Research Subjects: 15 pigs weighing 30-35 kg with an original model of midline ventral hernia. In the acute experiment, intra-abdominal hypertension was created at 40 mmHg and the aponeurosis tension was set at 3.6 N. A comparative analysis was conducted to assess the impact of separation plastics of the anterior abdominal wall by Ramirez, Carbonell, and Novitsky on intra-abdominal pressure and central hemodynamics. Results: A direct correlation was found between intra-abdominal pressure and aponeurosis tension. Ramirez separation plastic of the anterior abdominal wall reduced intra-abdominal pressure by 50.5±1.1%, Carbonell by 53.5±2.8%, and Novitsky by 59±3.3%. Conclusion: The original model of midline ventral hernia in the acute experiment can be used to study intra-abdominal hypertension and ways to reduce it. Separation plastics decrease intra-abdominal pressure, improve central hemodynamic parameters, and blood oxygen saturation. The most effective separation plastic of the anterior abdominal wall is the posterior component according to Novitsky.

Perceived Convenience, Social Influence and Household Waste Sorting Behavior of Young Residents: An Empirical Study From a Developing Country

Waste management remains a challenge, especially for developing countries and effective waste separation plays a critical role of reduction in the amount of waste to ensure sustainable development goals. Aiming to investigate the waste sorting behavior of young residents in the second most populous city such as Hanoi, hosting numerous universities and colleges in Vietnam, we conducted an online survey with students from 10 universities in Hanoi via online platform and a sample size of 331 valid responses have been collected. Since we wish to provide insights into young residents’ awareness, knowledge, and behavior about environmental protection and waste separation, the convenience sampling method is employed. The result suggests that five influential factors positively affect young residents’ sorting behavior among which environmental attitude and perceived convenience have a greater impact on young residents’ sorting behavior. The underlying reasons are then discussed to provide policy implications which include environmental science courses as well as regulations on waste sorting at source.

Development of photoactive ZnS-SiO2 composites on biogenic silica matrix for organic pollutant degradation.

Sulfide ZnS-SiO2 composite photocatalysts with biogenic silica matrix were prepared by sol-gel method based on wet gel and xerogel. FT-IR, SEM, XRD, EDXRF, UV-Vis, and XPS methods were systematically used to characterize the obtained materials. The use of support allowed to obtain stable porous (SBET = 79-105 m2g-1; Vpore = 0.25-0.17 cm3·g-1) ZnS-SiO2 photocatalysts in aqueous solutions. Zn2+ content in methyl orange solution after its degradation was 0.4 MPC. ZnS-SiO2 composites had 3.68-3.70eV band gap. The obtained materials were photoactive under different irradiation conditions (sunlight, UV-light, Xenon light, visible light) due to effective separation of charge carriers (e- and h+). Methyl orange degradation degree under UV light excitation was 35-88%, under sunlight - 11-30%. ZnS-SiO2 composite synthesized using silica xerogel showed a greater photoactivity due to a presence of cone-shaped or cylindrical pores with one open end in its structure and a higher content of ZnS photoactive component. A comparative study of photocatalytic performance of methyl orange degradation by ZnS-SiO2 under UV irradiation was investigated using radical scavengers. •O2- was main active species during MO degradation under UV irradiation, and electrons played additional role during the photocatalytic process.

Dual Sulfone-Bridged Triphenylamine Heteroaromatics for High-Performance Blue Organic Electroluminescence.

Polycyclic heteroaromatics (PHAs) are a highly versatile class of functional materials, especially applicable as efficient luminophores in organic light-emitting diodes (OLEDs). Those constructed by tethered phenyl surrounding the main group center attract extensive attention due to their excellent OLED device performance. However, the development of such a class of emitters is often limited to boron, nitrogen-doped π-conjugated heterocycles. Herein, we proposed a novel kind of blue emitter by constructing a donor-acceptor molecular configuration, utilizing a dual sulfone-bridged triphenylamine (BTPO) core and mono/di-diphenylamine (DPA) substituents. The twisted D-A molecular structures and appropriate donor strength facilitate the effective separation of natural transition orbitals, endowing the emitters with charge-transfer dominant hybridized local and charge-transfer characteristics for the excited states. Both BTPO-DPA and BTPO-2DPA own small S1-T1 splitting energy, thus demonstrating blue thermally activated delayed fluorescence. The more symmetrical structure and enhanced CT features brought by additional DPA moiety confer BTPO-2DPA with a shorter delayed fluorescence lifetime, a higher fluorescence quantum yield and narrower emission. Therefore, BTPO-2DPA based OLED devices exhibit superior blue electroluminescence performance, with external quantum efficiencies reaching 12.31 %.

Photocatalytic degradation of ampicillin antibiotics in aqueous solution utilizing ZnFe2O4/MWCNTs/TiO2 ternary nanocomposite under solar light irradiation

In this study, a novel photocatalyst composed of zinc ferrite (ZnFe₂O₄), titanium dioxide (TiO₂), and multi-walled carbon nanotubes (MWCNTs) was successfully synthesized via the hydrothermal method, and evaluated for the degradation of ampicillin (AMP) in aqueous solutions. The synthesized nanocomposites were thoroughly characterized using various analytical techniques, including XRD, HR-SEM, HR-TEM, EDX, UV-Vis, FT-IR, BET, and XPS analysis. Crystallite sizes of 24.18 nm for ZnFe₂O₄ and 17.8 nm for TiO₂ were determined. The composite exhibited a band gap of 1.4 eV, indicating its enhanced photocatalytic activity. The photocatalytic performance was assessed under varying conditions, including different nanocomposite dosages (0.3–1 g/L), AMP concentrations (10–50 mg/L), and pH values (2–12). The optimal AMP degradation efficiency of 99.2 % was achieved using 0.7 g/L of the photocatalyst, 10 mg/L of AMP, and a pH of 12 under 90 min of solar irradiation. These optimal parameters were then applied to evaluate AMP degradation using ZnFe2O4, TiO2, and ZnFe2O4/MWCNTs individually, with the degradation rate analyzed using a pseudo-first-order model. The superior photocatalytic efficiency can be primarily attributed to improved charge transfer dynamics and effective electron-hole separation, enabled by the doping of MWCNTs. Hydroxyl radicals (OH•) were identified as the primary reactive species responsible for AMP degradation. Furthermore, the catalyst retained 91 % of its photocatalytic efficiency after eight consecutive cycles, demonstrating excellent stability and reusability. These results underscore the potential of the ZnFe₂O₄/MWCNTs/TiO₂ composite as a highly effective and sustainable photocatalyst for removing pharmaceutical pollutants from aquatic environments.

An environmentally friendly depressant for magnesite and calcite flotation separation: Selective depression and adsorption mechanism

The similar crystal structures and chemical properties of magnesite and calcite make their effective separation through flotation challenging. This study explores the use of Glutamic acid diacetic acid tetrasodium salt (GLDA), a novel environmentally friendly chelating reagent, to enhance the flotation separation of magnesite and calcite. Flotation test results indicate that in a sodium oleate (NaOL) system, GLDA selectively inhibits the flotation of calcite. Under optimal conditions (slurry pH=9.20, GLDA 15 mg/L, and NaOL 140 mg/L), a flotation concentrate with an MgO grade of 46.21 %, CaO grade of 1.39 %, and an MgO recovery rate of 73.17 % was achieved. GLDA minimally affects the hydrophobicity of magnesite but significantly reduces the hydrophobicity of calcite. The selective inhibition mechanism of GLDA was investigated using zeta potential measurements, FTIR, and XPS analyses. Results show that GLDA selectively reacts with Ca sites on the calcite surface, adsorbing and covering it, thereby preventing NaOL from adsorbing on the calcite. Conversely, GLDA has a minor impact on the Mg sites on the magnesite surface, resulting in a negligible effect on NaOL adsorption by magnesite. Consequently, GLDA enhances the flotation separation efficiency of magnesite and calcite. The research results have potential for application in the purification of low-grade magnesite ore.

Z-scheme driven charge transfer in g-C3N4/α-Fe2O3 nanocomposites enabling photocatalytic degradation of crystal violet and chromium reduction

In this study, we demonstrated the design and fabrication of iron oxide-embedded protonated graphitic carbon nitride (α-Fe2O3/p-g-C3N4) nanocomposites for photocatalytic dye degradation and heavy metal reduction applications under sunlight irradiation. The developed nanocomposites, with varying weight percentages of α-Fe2O3, were characterized for their structural (XRD, FTIR, XPS), optical (absorption and photoluminescence), morphological (FE-SEM, TEM), and electrochemical (EIS) properties to elucidate their structure-property relationships. The synthesis method ensures the uniform dispersion of α-Fe2O3 nanoparticles, with a particle size range of 50–60 nm, onto p-g-C3N4. XPS analysis suggests the formation of an electrical layer at the interface of α-Fe2O3/p-g-C3N4, facilitating the formation of a Z-scheme heterojunction. The photoluminescence and EIS spectra of the nanocomposite indicated effective separation and transfer of photo-induced charge carriers, aided by a reduced bandgap energy of ∼2.63 eV. Notably, the optimized 10 wt% α-Fe2O3/p-g-C3N4 nanocomposite exhibited superior photocatalytic activity, degrading nearly 100 % of crystal violate dye and reducing 98 % of Cr(VI) ions, compared to bare p-g-C3N4, which degraded around 43 % of the dye and reduced 39 % of Cr(VI) ions under sunlight irradiation. Scavenger studies indicated that α-Fe2O3/p-g-C3N4 nanocomposites produce adequate superoxide anions and hydroxyl radicals for dye degradation and heavy metal ion reduction. The composite also demonstrated consistent recyclability up to 5 cycles with around 100 % cyclical efficiency. The pH-dependent photoreduction and cyclic dye degradation by the 10 wt% α-Fe2O3/p-g-C3N4 photocatalyst indicated excellent stability, making it suitable for the treatment of multi-pollutant wastewater.

Fabrication of pyridine incorporated and O-doped g-C3N4/COF: A type-II heterojunction for enhanced hydrogen production under visible light irradiation

The fabrication of heterojunction photocatalysts is important for achieving highly efficient electron transfer, charge separation, and catalytic activity. In this study, we report the successful creation of a type II heterojunction between pyridine incorporated and O-doped g-C3N4 (POCN) and a covalent organic framework (COF). The heterojunction formation significantly reduced the fluorescence intensity of the POCN/COF, indicating effective separation of electron-hole pairs. Additionally, POCN/COF demonstrated excellent interface charge transfer resistance and photocurrent response. Its hydrogen production rate was remarkably high at 3500 μmol g⁻1 h⁻1, about 1.6 times that of pure COF (2200 μmol g⁻1 h⁻1) and 3.5 times that of the physical mixture (1000 μmol g⁻1 h⁻1), and it also exhibited enhanced stability. This indicates that it can be effectively fabricated into a heterojunction of POCN and COF. The optimal value for adding POCN was approximately 5 wt% of COF. This demonstrates greater activity compared to other composite catalysts made from graphitic carbon nitride and COF. This study presents a valuable approach for fabricating reusable heterojunction photocatalytic systems and efficiently generating hydrogen from natural energy sources.

Donor-Acceptor Type Supra-Carbon-Dots with Long Lifetime Photogenerated Radicals Boosting Tumor Photodynamic Therapy.

Carbon dots (CDs) have gained significant interest because of their potential in biomedical applications. Nevertheless, developing CDs with efficient photoinduced charge separation for tumor photodynamic therapy (PDT) remains a challenge. This study presents a novel class of supra-carbon-dots (supra-CDs) developed by fusing red emissive CDs with 2,3-dicyanohydroquinone (DCHQ) via post-solvothermal treatment. In supra-CDs, the core, acting as electron donors, is formed by assembled CDs with substantial sp2 domains, the fused interface originating from DCHQ with electron-withdrawing groups functions as the electron acceptor. This configuration creates the unique donor-acceptor nanostructure. Upon white light irradiation, the excited electrons from the assembled CDs were transferred to the electron-withdrawing interface, whereas the photogenerated holes were retained within the assembled CDs as radicals, leading to effective photoinduced charge separation. The separated photogenerated electrons then react with oxygen to generate superoxide radicals. Simultaneously, the photogenerated holes undergo oxidation of crucial cellular substrates. This dual action underscores the exceptional cell-killing efficacy of supra-CDs. Moreover, the increased particle sizes (~20 nm) ensure supra-CDs to exhibit a notable capacity for tumor accumulation via the improved permeability and retention effect, thereby achieving satisfactory anti-tumor PDT efficacy in a mouse subcutaneous tumor model.

Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules

Sunscreen molecules play a critical role in protecting skin from ultraviolet radiation, yet their efficient detection and separation pose challenges in environmental and analytical contexts. In this work, we employ a multilevel modeling approach to investigate the molecular interactions between representative sunscreen molecules and the polydimethylsiloxane (PDMS) polymer, a material widely recognized for its sorbent properties. Our goal is to explore how these interactions can be fine-tuned to facilitate the effective separation of sunscreen molecules in portable membrane inlet mass spectrometry (MIMS) systems, potentially leading to the development of new membrane materials. Using a combination of advanced computational techniques—force field molecular dynamics simulations, semiempirical GFN2-xTB, and density functional theory calculations—we assess the interaction strength and noncovalent interactions of sunscreen molecules, namely oxybenzone, naphthalene, benzo[a]anthracene, avobenzone, and 1,3,5-trichlorobenzene, with PDMS. Additionally, the effect of temperature on the interaction dynamics is evaluated, with the aim of extending the sorbent capacities of PDMS beyond light polar molecules to larger, polar sunscreen compounds. This study provides critical insights into the molecular-level interactions that may guide the design of novel membrane materials for efficient molecular separation.