bluuebunny/crossref_metadata_2025 huggingface dataset:
Expressive Suppression of Emotions in Bulimia Nervosa: An Electroencephalography Study
Authors: Desdentado Lorena , Pollatos Olga
Published: December 2024

Objective

Previous research has found dysfunctional emotion regulation in bulimia nervosa (BN), including self‐reported greater habitual use of maladaptive strategies such as suppression than in healthy individuals. However, there is no evidence on the performance in the implementation of expressive suppression in BN. The aim of this study was to investigate brain activity (in terms of ERP) and self‐reported ratings associated with expressive suppression of emotions elicited by positive and negative stimuli in women with BN.

Method

Event‐related potentials (ERP) were recorded from 23 female individuals with BN and 26 matched healthy controls. Participants were shown emotional pictures under two conditions: using facial suppression or attentively viewing. High‐density EEG was used to characterize the time course of emotion regulation.

Results

ERP amplitudes varied significantly with valence, with positive (vs. neutral and negative) pictures eliciting larger ERP amplitudes. However, no significant differences in ERP were observed between the groups or conditions. The BN group reported lower self‐efficacy in implementing suppression compared to the control group, the latter with a positive correlation between the perceived self‐efficacy and the change in emotional arousal between conditions.

Discussion

Our findings suggest that individuals with BN might have difficulties in monitoring the emotion regulation process compared to healthy individuals. This suggests that other processes (e.g., metacognitive difficulties, self‐esteem) rather than a failure to implement suppression, might underlie these results. However, further research is needed to validate this interpretation. Implications and directions for future research are discussed.
Clay Mineral–Hydrophobic Organic Compound Interactions in Miniaturized Adsorption Experiments: Exemplary Studies With Bentonites and Hexachlorobenzene
Authors: Böhm Leonard , Grančič Peter , Butzke Lilli P. , Kaufhold Stephan , Siemens Jan , Tunega Daniel , Gerzabek Martin H.
Published: December 2024

Background

Hydrophobic organic compounds (HOCs) are ubiquitous in the environment. Especially halogenated HOCs can pose a major threat to human and environmental health. They show high affinity toward organic matter (OM), and adsorption processes are extensively investigated. Contrary, adsorption to minerals is often considered negligible, and knowledge on HOC interactions with clay minerals (CM) is still scarce.

Aims

We aimed to apply an optimized method for the straightforward and sensitive quantification of HOC–CM interactions in miniaturized systems to quantify hexachlorobenzene (HCB) adsorption to native bentonites and to evaluate the influence of different mineral characteristics on adsorption.

Methods

HOC–CM interactions were studied in miniaturized batch adsorption experiments with HCB as HOC representative and 21 native bentonites as CM phases. Additionally, five of the bentonites were used as sorbents after wet size fractionation (<2 µm) and homoionic cation exchange (Ca2+). Linear adsorption isotherms and solid–liquid distribution coefficients Kd were calculated after HCB analysis by solid‐phase microextraction (SPME) coupled to GC–MS.

Results

HCB adsorption to selected native bentonites showed a large variation over several orders of magnitude (log Kd 1.8–4.1). Size‐fractionation and Ca2+‐modification tended to slightly decrease the Kd values compared to the five corresponding native bentonites (log Kd: 1.9–3.8 vs. log Kd: 2.0–4.1). Most promising parameters for explaining adsorption strength by different CM characteristics were layer charge density (LCD) and cation exchange capacity (CEC). However, no single factor could be attributed to explain the observed variability of adsorption. The miniaturized batch adsorption method reduces the required amounts of purified CM and toxic chemicals while providing excellent sensitivity and reproducibility.

Conclusions

HOC adsorption to native, smectite‐rich bentonites is mostly moderate but can be as high as adsorption to pure OM phases for some bentonites. The variation in adsorption appears to be controlled by a combination of several factors that might include additional factors not previously considered, especially for the bentonites with the strongest adsorption of HCB.
Harmonizing rhamnolipid biosurfactant production by halophilic Pseudomonas aeruginosa Pa84 by applying response surface methodology
Authors: Sharma Priyanka , Gautam Shantam , Joshi Siddhi , Debnath Mousumi
Published: December 2024

Biosurfactants are gaining attention due to their biobased nature, including reduced toxicity and enhanced biocompatibility. This research work investigates the characteristics of the biosurfactant extracted from the halophilic strain Pa84 of Pseudomonas aeruginosa and optimizes its production using a statistical model. The identity of biosurfactant from P. aeruginosa strain Pa84 as rhamnolipid was determined by comparing the genomic sequences of strain Pa84 with high‐yielding strains of P. aeruginosa that produce rhamnolipid, through Fourier transform infrared and liquid chromatography‐mass spectrometer analyses, and by the presence of rhlA, rhlB, and rhlC genes in the genome of strain Pa84 that are responsible for the production of rhamnolipid. A methodical strategy using a time‐course assessment and statistical software optimized the production of rhamnolipids. After optimization using central composite design‐response surface methodology, the medium composition of 3.34 g/L of NH4Cl, 1.03 g/L of NaCl, and 4 g/L of glycerol were chosen, yielding 7.48 ± 0.0217 g/L of biosurfactant. These findings will help in the development of effective and sustainable bioprocess that produce rhamnolipid biosurfactants, for use in a variety of sectors.
Characterization of the aromatic profile of Ruché wine from Piedmont (Italy) with gas chromatography–mass spectrometry and unsupervised machine learning techniques
Authors: Orecchio Ciro , Rabezzana Roberto , Vincenti Marco , Bonometti Elisabetta , Laurenti Enzo , Operti Lorenza , Rigoletto Monica
Published: December 2024

BACKGROUND

The volatile composition of Ruché, a red wine produced from a native grape in Piedmont (Italy), was investigated using headspace‐solid phase microextraction (SPME) coupled to gas chromatography–mass spectrometry (GC/MS). The main volatile compounds of the wine were identified and quantified. Chemometric techniques were applied to identify features and possible clusters among the different samples.

RESULTS

Forty volatile compounds were unambiguously identified in the 36 wine samples from different producers. The aroma profile was mainly composed of different alcohols and esters but also featured appreciable concentrations of terpenes, aldehydes, and octanoic acid. 2‐Methyl benzaldehyde was identified for the first time. A high concentration of isoamyl alcohol significantly contributed to the aroma complexity. Differences between producers are highlighted.

CONCLUSION

The present work is the first report about the volatile profile of Ruché wines investigated by chemometric methods with quantitative results. Multivariate exploratory approaches revealed minor but distinct differences among the studied wines, likely attributable to variations in winemaking procedures. This study could be developed in future by investigating possible differences between wines according to different production vintages. © 2024 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Collagen peptides alleviate estrogen deficiency‐induced osteoporosis by enhancing osteoblast differentiation and mineralization
Authors: Yang Qi , Mu Zhishen , Ma Xiaoyu , Yang Ximing , Fu Baifeng , Chang Zhihui , Cheng Shuzhen , Du Ming
Published: December 2024

BACKGROUND

Osteoporosis is a systemic skeletal disorder characterized by decreased bone mass and impaired bone microarchitecture because of an imbalance between bone resorption and formation. Existing pharmacological treatments often have significant side effects and mainly focus on inhibiting bone resorption. Other than inhibiting osteoclast‐mediated bone resorption, the present study also investigates the potential role of sheepskin collagen peptide (SSCP) in bone formation by promoting osteoblast proliferation, differentiation and mineralization.

RESULTS

SSCP improved bone mineral density in ovariectomized mice by improving bone volume, trabecular thickness and trabecular number. Histological analysis and tartrate‐resistant acid phosphatase (TRAP) staining revealed denser trabeculae and decreased osteoclast activity, accompanied by a normalized receptor activator of nuclear factor kappa‐B ligand/osteoprotegerin ratio and reduced serum TRAP levels. SSCP promotes the proliferation, differentiation and mineralization of MC3T3‐E1 osteoblast cells by upregulating osteogenic markers such as bone morphogenetic protein (BMO)‐2, runt‐related transcription factor (RUNX)‐2 and β‐catenin. SSCP enhanced bone formation and suppressed bone resorption by activating the WNT/β‐catenin and BMP/Smad signaling pathways.

CONCLUSION

SSCP offers a dual modulatory approach to bone health, addressing both bone formation and resorption. Its activation of key osteogenic pathways and improvement in bone structural integrity highlight its therapeutic potential for managing osteoporosis and enhancing skeletal health. By activating key osteogenic pathways and normalizing bone metabolism markers, SSCP presents a promising therapeutic candidate for osteoporosis and other bone‐related conditions. Further clinical studies are needed to confirm these findings and explore its potential applications. © 2024 Society of Chemical Industry.
Elevated CO2 in dynamic controlled atmosphere storage: Impact on anaerobic metabolism and overall quality of ‘Maxi Gala’ apples
Authors: Schultz Erani Eliseu , Soldateli Francis Júnior , Both Vanderlei , Brackmann Auri , Batista Carine Borges , Thewes Fabio Rodrigo , Mallmann Wendt Lucas , Berghetti Magno Roberto Pasquetti , Ludwig Vagner , Thewes Flavio Roberto
Published: December 2024

BACKGROUND

The present study investigated the effects of high CO2 partial pressures (pCO2) in dynamic controlled atmosphere monitored by respiratory quotient (DCA‐RQ 1.3) on the anaerobic metabolism compounds, physiological disorders and overall quality of ‘Maxi Gala’ apples after 9 months of storage (2.0 °C), plus 7 days of shelf life (20 °C). Two experiments were conducted over 2 years. In the first year, ‘Maxi Gala’ apples were stored under controlled atmosphere (CA – 1.2 kPa O2 + 2.0 kPa CO2), CA + 1‐methylcyclopropene (1‐MCP), DCA by chlorophyll fluorescence (DCA‐CF + 1.2 kPa CO2) and DCA‐RQ 1.3 with different pCO2 (0.4, 1.2, and 1.6). The same treatments were evaluated in the second year, with addition of DCA‐RQ 1.3 + 2.0 kPa CO2.

RESULTS

‘Maxi Gala’ apple stored under DCA‐RQ 1.3 + 0.4 kPa CO2 and DCA‐CF maintained healthy fruit amount similar to DCA‐RQ 1.3 + 1.2 and 1.6 kPa CO2, but with lower flesh firmness. DCA‐RQ 1.3 with higher pCO2 (1.6 or 2.0) increases the production of ethyl acetate, but did not impact physiological disorders compared to DCA‐CF. CA + 1‐MCP maintained high flesh firmness, but reduced healthy fruit amount.

CONCLUSION

The present study has demonstrated that DCA‐RQ 1.3 with 1.6 or 2.0 pCO2 can be adopted for ‘Maxi Gala’ apples storage, resulting in similar or better fruit quality than DCA‐RQ 1.3 + 1.2 kPa CO2. Additionally, the adoption of high pCO2 in the DCA‐RQ storage system can result in cost reductions related to CO2 adsorption. © 2024 Society of Chemical Industry.
Effects of Rurality, Socioeconomic Status, and Race on Head and Neck Squamous Cell Carcinoma Outcomes
Authors: Torres‐Small Sofia , Davies Camron , Kumsa Fekede Asefa , Maroda Andrew , Shaban‐Nejad Arash , Gleysteen John P. , Schwartz David L. , Wood C. Burton
Published: December 2024

Objective

To examine how rural residence interacts with SES and race/ethnicity relative to Head and neck squamous cell carcinoma (HNSCC) treatment delay and outcomes.

Methods

The SEER database was queried for patients aged ≥18 with HNSCC. Out of 164,337 cases, 126,052 remained after exclusions for missing data. Statistical tests performed included Chi‐squared tests, log‐binomial regression models, and parametric accelerated failure time (AFT) models, with a significance level of α < 0.05.

Results

About 38% of patients residing in lowest SES census tracts were rural, whereas over 98% of patients from highest SES tracts were urban. Delayed treatment was associated with shorter median survival [aTR = 0.968, 95% confidence interval (CI): 0.939, 0.999]. Risk for treatment delay increased with decreasing SES and was greater for those with minoritized race/ethnicity status. Rurality was associated with a lower risk [aRR: 0.917, 95% CI: 0.892, 0.946] of treatment delays but was not predictive for patient survival (aTR: 1.019 [0.978, 1.061]). Cancer‐specific mortality increased with decreasing SES and was higher in patients with minoritized race/ethnicity status.

Conclusion

Rurality was associated with decreased risk for treatment delay but not with worse survival relative to urban residence, whereas low SES and minority status remained predictive for poor outcome regardless of geographic context (level of evidence: 4). Although these findings argue against HNSCC survival deficits specific to rural populations, there remains concern regarding potential care shortfalls in rural populations not detected in this sample. Confirmatory patient‐level analysis should be prioritized to optimize support along the rural/urban divide.

Level of Evidence

IV Laryngoscope, 2024
Lignin Derivative as Visible‐Light Photo‐Initiating System for the Development of Biocide Materials under Light Irradiation
Authors: Elian Christine , Mouhoubi Fares , Moilleron Régis , Andaloussi Samir Abbad , Ha‐Thi Minh‐Huong , Chiappone Annalisa , Cosola Andrea , Lajnef Sonia , Peyrot Fabienne , Versace Davy‐Louis
Published: December 2024

The design of a new visible‐light methacrylated‐based kraft lignin photosensitizer (MAcL) of iodonium salt (Iod) for the free‐radical polymerization (FRP) of polyethylene glycol dimethacrylate (PEGDMA) under LEDs@405, 455, 470, 505, and 530 nm is reported. As demonstrated by laser flash photolysis (LFP) and electron paramagnetic resonance spin‐trapping (EPR ST) experiments, the combination of MAcL with an electron acceptor (Iod) and trimethylolpropane tris(3‐mercaptopropionate) (TT) used as a crosslinker, leads to the formation of highly efficient initiating radicals, i.e., thyil and carbon‐centred radicals, promoting thus the FRP of PEGDMA. The final methacrylate conversions of PEGDMA are very high and range from 80 to 95% under LED@530 nm and LED@405 nm, respectively. For the first time, MAcL is also used as a biocide agent as it produces singlet oxygen when exposed to visible light. The resulting photoinduced bio‐based materials incorporating MAcL demonstrate tremendous antibacterial properties against Staphylococcus aureus (S. aureus), inducing 100% bacterial death.
Interface microstructure and mechanical properties of selective laser melting‐formed CuCrZr alloy for 316 L stainless steel
Authors: Wang Y. , Liu B. , Tang Q. , Huo W. , Li Z. , Bai Y.
Published: December 2024

A bimetallic structure combines the properties of two constituent materials and has a high comprehensive performance. Selective laser melting has been widely studied for its advantages such as high utilization of raw materials, short processing cycles, and the ability to form complex structures. The 316 L‐CuCrZr bimetallic structure was successfully prepared using selective laser melting. Its microstructural analysis and energy spectrum analysis indicated that the 316 L stainless steel and the CuCrZr alloy formed a good interfacial bond and that the elements at the interface exhibited a gradient distribution. The tensile strength of 316 L‐CuCrZr was 280.97 MPa, which was close to the strength of the CuCrZr alloy. The interface hardness showed a decreasing trend from that of the stainless steel to that of the copper alloy, which indicated that the interface between the 316 L stainless steel and the CuCrZr alloy was well bonded.
Parasympathetic Dysfunction Prevails in GBA1‐Associated Parkinson's Disease
Authors: De Santis Tiziana , Cocco Antoniangela , Castiglioni Paolo , Ferrarin Maurizio , Mineri Rossana , Morenghi Emanuela , Avenali Micol , Albanese Alberto
Published: December 2024

Background

The role played by sympathetic and parasympathetic autonomic branches in patients with Parkinson's disease carrying variants in the GBA1 gene (GBA‐PD) is still elusive.

Objectives

To characterize cardiovascular autonomic function in GBA‐PD and I‐PD patients with early and mid‐stage disease.

Methods

These assessments were performed: cardiovascular autonomic tests, analysis of heart rate and blood pressure variability, cardiac noradrenergic imaging. The frequency and severity of autonomic symptoms were comparatively assessed with the SCOPA‐AUT questionnaire.

Results

Compared to the I‐PD cohort, GBA‐PD patients displayed an increased burden of autonomic symptoms. Autonomic tests revealed worse parasympathetic scores in GBA‐PD while sympathetic indexes and the degree of cardiac sympathetic binding were comparable in the two groups. Heart rate variability indexes also revealed lower vagal modulation in the GBA‐PD group.

Conclusions

The cardiovascular autonomic profile in GBA PD is characterized by a prominent cardiovagal dysfunction compared to I‐PD.
CMMSE: Solutions in a Broad Sense to the Boundary Value Problem for First‐Order Partial Differential Systems
Authors: Bekbauova Altynshash
Published: December 2024

This article examines the initial‐boundary value problem for a system of first‐order partial differential equations. Issues of existence and uniqueness of the solution in a broad sense are considered, while taking into account both periodic and multipoint conditions. The definition of a solution in a broad sense is introduced; the initial problem is reduced to the initial‐boundary value problem for ordinary differential equations. The two‐point boundary value problem for ordinary differential equations systems is studied by the Dzhumabaev method (parameterization method), which allows us to move on to the equivalent multipoint boundary value problem with functional parameters. An algorithm to find an approximate solution to the problem in a broad sense has been developed.
A liberalized diet does not improve caloric intake during neutropenia in patients undergoing hematopoietic stem cell transplants: A prospective randomized controlled trial
Authors: Schulz Jenna N. , McGee Kristina H. , Weaver Michael T. , Wingard John R. , Williams Precious D. , Cline Christina L. , Farhadfar Nosha , Lynch‐Kelly Debra , Al‐Mansour Zeina A. , Dahl Wendy J.
Published: December 2024

Background

The neutropenic diet has been a long‐standing approach to preventing infection in patients with hematopoietic stem cell transplants (HSCTs), although data on its efficacy are inconclusive and its restrictive nature might contribute to harm by reducing dietary intake in this patient population who typically experiences poor oral intake. The aim was to determine if a liberalized diet (LD), in comparison with a neutropenic hospital diet (ND), would improve energy intake and lessen weight loss during neutropenia in patients with HSCTs.

Methods

A randomized controlled trial was conducted in a single‐center HSCT/hematologic malignancy unit. The diet interventions were initiated when absolute neutrophil counts dropped to <500 cells/mm3; oral dietary intake was assessed during neutropenia until neutrophil recovery, which averaged 9.5 days.

Results

Meal intake compliance (consuming at least 50% of meals/day) was not different between groups (LD, 47%; ND, 43%; P = 0.66). Of the 191 patients assessed (LD, n = 92; ND, n = 99), mean (SD) energy, 678 (349) vs 724 (393) kcal/d (P = 0.46), and protein, 30.3 (18.5) vs 30.4 (18.1) g/day (P = 0.89) did not differ between groups nor did weight change, 0.3 (2.5) vs 1.2 (4.1) kg (P = 0.22) during neutropenia. None vs higher than or equal to grade 1 mucositis, allogeneic vs autologous stem cell transplantation, and fewer days on intervention favored higher energy and protein intakes.

Conclusion

Energy intake during neutropenia did not improve with a LD encouraging fresh fruits and vegetables. Thus, alternative approaches to improving dietary intake, such as energy‐dense and nutrient‐dense foods with sensory characteristics acceptable to patients experiencing significant mucositis, require exploration.
Transformation towards the sustainable management of peatlands: A characterisation of farmers in the Teufelsmoor, Germany
Authors: Hünnebeck‐Wells Amelie , Loos Jacqueline , Abel Susanne , Nordt Anke
Published: December 2024

Peatland restoration through rewetting is a pivotal solution to counteract the climate crisis.

Since many peatlands with the potential for rewetting are farmland, rewetting can only be achieved in collaboration with peatland farmers. However, the discord between the need to rewet peatlands and the implementation of rewetting measures calls for a transformation in how peatlands are managed.

To explore their willingness towards rewetting, interviews were conducted with 19 peatland farmers in the Teufelsmoor, Germany. Here, we categorised the perceptions, challenges and opportunities of rewetting as operational impediments, knowledge and awareness of peatlands and rewetting, collaboration between stakeholders and peatland perceptions and sense of identity.

Based on these results, we characterised peatland farmers as Pioneers, Sceptics, Pragmatists and Hobby Farmers.

This characterisation showcases peatland farmers as a group with differing perceptions towards rewetting and highlights the need for different approaches to foster a transformation to agriculture that works with peatlands and peatland farmers to ameliorate the climate crisis.

Read the free Plain Language Summary for this article on the Journal blog.
Effects of different nano‐SiO2/silane coupling agent “rigid‐flexible” hybrid interfaces on the mechanical performance of basalt fiber/epoxy composites
Authors: Jiang Lin , Yang Yunhui , Sheng Jie , Li Yongzhe , Huang Zhengqiang , Li Jiquan , Geng Tie
Published: December 2024

Poor interfacial compatibility is a key factor limiting the mechanical properties of basalt fiber reinforced polymer composites (BFRPs). Constructing hybrid interfaces that combine rigid nanoparticles with flexible sizing agents presents a promising strategy to enhance these properties. In this study, we first identified the most suitable coupling agent from a series of candidates, including amino, epoxy, and methacryloxy functional groups. Using the selected coupling agent as a flexible sizing agent and inorganic nano‐SiO2 as the rigid component, two types of interfaces were developed: a homogeneous organic/inorganic hybrid interface and a gradient‐modulus structure, which were fabricated via direct deposition and in‐situ growth methods, respectively. The results demonstrated that BFRPs with gradient modulus interface effectively absorb and dissipate crack energy under loading, resulting in significantly improved mechanical properties. The interlaminar shear strength (ILSS), tensile strength, and flexural strength increased to 56.24, 541, and 793 MPa, respectively, representing improvements of 40.81%, 15.35%, and 32.38%. Fracture morphology analysis further confirmed the reinforcement mechanism of the “rigid‐flexible” hybrid interfaces. This work can provide valuable insights for developing high‐performance basalt fiber‐reinforced composites.

Highlights

Suitable silane coupling agent was selected for basalt fiber (BF) reinforced epoxy composites.

Organic/inorganic hybrid and gradient modulus interfaces were established.

Uniformly distributed SiO2 and fully covered silane boosts interfacial bonding.

Interfacial, tensile and flexural properties of modified BFRPs all improved.
Machine learning‐driven optimization and prediction of poly(lactic acid)/poly(butylene‐adipate‐co‐terephthalate)/clay blend nanocomposites in structure–property relationships: A combination of experimental and computational techniques
Authors: Akbarzadeh Mahsa , Gorji Tayebeh , Tayouri Mohammad Iman , Estaji Sara , Akbari Homa , Ahmadi Zahed , Dawi Elmuez A. , Khonakdar Hossein Ali
Published: December 2024

The melt‐mixing method in a twin screw extruder was utilized to develop blended nanocomposites of poly(lactic acid: PLA) and poly(butylene‐adipate‐co‐terephthalate: PBAT) with three combinations of weight percent 90/10, 70/30, and 50/50 (w/w) which contain 1, 3, and 5 phr of organic clays (Cloisite 30B). As a result, both x‐ray diffraction analysis and scanning electron microscopy revealed a consistent compatibilization effect of the nanoclays (NCs) within the PLA/PBAT matrix. The interfacial adhesion between the blend components is improved in matrix droplet structures, where the PBAT domains are evenly dispersed owing to the uniform dispersion of NCs at optimal 3 phr. Furthermore, NCs at this concentration acted as nucleating agents in the PLA/PBAT blends and enhanced the crystallization rate of the blend nanocomposites by lowering the cold crystallization temperature of the 90/10 blend by 5°C, as determined by differential scanning calorimetry (DSC). The neat PLA/PBAT blends displayed a drop in tensile strength and modulus, but their properties were restored when NCs were interfacially localized. In addition, elongation at the break point increased from ∼5.5% (70/30) to ∼5.9% (70/30/1). A comparison was also made between the theoretical values of the tensile modulus calculated using three‐phase mathematical models and the experimental results. According to the Carreau‐Yasuda model, the viscosity of blend nanocomposites increases with the addition of NC. The percolation threshold between the two filler contents was also elucidated as the storage modulus increased significantly from 70/30 (∼28 Pa) to 70/30/3 (∼2000 Pa) at low frequency. Furthermore, machine learning (ML) has been demonstrated to be an effective tool for data‐driven multi‐physical modeling that can be exploited to optimize rheological properties. The extreme gradient boosting (XGBoost) model yields the most accurate viscosity (η) prediction. Finally, the thermal stability of the blended components was examined via thermogravimetry analysis (TGA) and was found to be improved with the use of NCs.

Highlights

Structure–property models were developed by experimental and computational data.

Young's modulus was predicted with high accuracy by Paul and Halpin‐Tsai models.

XGBoost modeled the rheological data well based on the machine learning technique.
Simultaneous improvement of thermal and mechanical properties of PP/SEBS/clay nanocomposite produced by Fused Filament Fabrication method
Authors: AbdulAmeer S. , Altalbawy Farag M. A. , Adhab Ali Hussein , Rachchh Nikunj , Tham Jacquline , Kumar Raman , Kulshreshta Ankur , Chandra Subhash , Mahdi Morug Salih , Mansoor Aseel Salah , Radi Usama Kadem , Abd Nasr Saadoun
Published: December 2024

The aim of the work described in this paper is to improve the thermal stability and mechanical properties of polypropylene (PP)/styrene‐ethylene‐butylene‐styrene (SEBS)/clay nanocomposites fabricated by fused filament fabrication (FFF). The response surface method is used to investigate the effect of print speed, nozzle temperature, and nano‐clay content on the thermal stability, tensile strength, and impact resistance of the PP/SEBS/clay nanocomposite. In addition, the microstructure of the printed samples was analyzed by SEM and TEM images. Increasing the nano‐clay amount significantly enhanced the melting temperature of the nanocomposite, while increasing nozzle temperature and print speed had a slight influence on the melting temperature. Moreover, the highest tensile strength of the nanocomposite was attained at a clay content of 3 wt%, due to the good distribution of the nanoparticles in the PP matrix. The impact resistance of the nanocomposite was also enhanced with an increase in print speed, while an increase in nozzle temperature and clay content reduced the impact resistance. The optimization results indicated that the melting temperature, tensile strength, and impact resistance of the PP/SEBS/clay nanocomposite can be enhanced simultaneously by a print speed of 80 mm/s, nozzle temperature of 242°C and nano‐clay content of 3.2 wt%.

Highlight

Fabrication of PP/SEBS/clay nanocomposite using the FFF process.

Studying the effect of FFF parameters on the thermal and mechanical properties.

Predicting the optimum values of the FFF parameters.
Facilitators and Barriers to Increasing Equity in Cystic Fibrosis Newborn Screening Algorithms
Authors: Madden Kellyn , Mueller Rebecca , Brown Camille , Valverde Kathleen D. , Langfelder‐Schwind Elinor
Published: December 2024

Background

Newborn screening (NBS) for cystic fibrosis (CF) was universally implemented in the United States in 2010 to improve disease outcomes. Despite universal screening, disparities in outcomes currently exist between people with CF (PwCF) with Black/African, Asian, Indigenous, and Latino/Hispanic ancestry in comparison to PwCF of European ancestry. This is in part because CFTR panels used for newborn screening are often based on variants common in European ancestries leading to higher rates of false negatives for PwCF from minoritized racial and ethnic groups.

Methods

This study investigated how states evaluate and update their CFNBS algorithms through semi‐structured interviews with professionals from four states with ethnically diverse populations and one national consultant. Interviews were transcribed verbatim and analyzed through inductive thematic analysis.

Results

Five themes were identified encompassing facilitators, barriers, and motivations for evaluating and updating CF NBS algorithms. Facilitators of effective evaluation and updating of algorithms included effective communication with CF clinical centers and extensive support for CF as compared to other conditions. Although participants stated that their respective NBS programs were aware of the disparate impact of their CF panels on PwCF from minoritized racial and ethnic groups, motivations to decrease this disparity were hampered by a range of funding and logistical barriers, such as limited information about false negative cases and difficulties incorporating next generation sequencing technology.

Conclusions

This study shed light on the experiences of states considering alterations to their CFNBS panels, revealing several key barriers and facilitators to implementing equitable CFNBS algorithms.
Segmentation of RDX and TNT in X‐Ray Computed Tomography Reconstructions of Melt‐Cast Explosives
Authors: Rogers Brian M. , Hardy Anthony J. , Coffee Keith R. , Zaka Fowzia , Sain John D. , Karimi Seemeen S. , Gagliardi Franco J. , Browne Jolyon A. , Tringe Joseph W.
Published: December 2024

Three‐dimensional mesoscale characterization of heterogeneous melt‐cast high explosives is challenging because of the difficulty differentiating binder from explosive crystals: two functionally different materials which are typically similar in density by design. Here, we report an algorithm which can differentiate hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) from 2,4,6‐trinitrotoluene (TNT) in x‐ray computed tomography (CT) volumes with tens of microns resolution. This method allows us to quantify RDX/TNT content, porosity, and RDX domain size. We calibrated the segmentation algorithm using simulated x‐ray CT volumes containing object models of RDX crystals within a TNT matrix. We then segmented and analyzed CT data for Composition B (Comp B), a 60/40 RDX/TNT mixture, and Cyclotol, a 75/25 RDX/TNT mixture. We examined melt‐cast samples fabricated with 100% theoretical maximum density (TMD) and 85% TMD. For the 100% TMD Comp B and Cyclotol samples, the RDX content values calculated by segmentation were 3% and 9% lower, respectively, than the values measured by high‐performance liquid chromatography on material from the same synthesis lots. This result is consistent with the expected underreporting of RDX content resulting from x‐ray CT resolution limits on RDX particles with diameters smaller than 25 µm. The 85% TMD samples were less accurately segmented with our algorithm due to the confounding presence of voids.
Combined Solid‐Phase Extraction of Organic, Organic Peroxide, and Inorganic Explosives for Post‐Blast Residue Analysis
Authors: Cruse Courtney A. , Fowble Kristen L. , Armas Stephanie , Thomas Jennifer L. , Borchers Amara E. , Pavone David C. , Mulder Haley A. , Sipe Sarah N. , Miller Jason V. , Tipple Christopher A. , Miller Mark L.
Published: December 2024

Post‐blast explosives residue may contain organic and/or inorganic explosives. Current methods employed involve splitting the sample swab in two for syringe extraction for each explosive type (acetone for organics, water for inorganics). A comprehensive solid‐phase extraction (SPE) trace sample clean‐up procedure for the combined recovery of 12 organic, 2 organic peroxide, and 15 inorganic analytes from explosives residue on cotton swabs is demonstrated and validated. By keeping the sample whole and using a single extraction process, the proposed method saves time, provides a more representative sample, and increases the possibility of detecting explosives that might be present on collection swabs. Thus, recoveries are improved for one class of explosives without sacrificing recoveries of another analyte or explosives class in the process. Extractions were demonstrated by syringe filtration and SPE from cotton balls (CBs) and cotton‐tipped applicators (CAs). For SPE of both matrices, organic explosives (nitramines, nitrate esters, nitroalkanes, and nitroaromatics) had a limit of detection (LOD) of 500 ppb or lower, organic peroxides had higher LODs at 5 ppm or lower, and most inorganic anions and cations had LODs at 1 ppm or lower. Application to 32 post‐blast samples, 9 burned powders simulating post‐blast, and 1 pre‐blast sample successfully demonstrated the SPE method with both cotton matrices in a comparison study of the two extraction procedures. SPE resulted in a lower false screen rate (number of compounds that met the screening criteria, but not confirmed present) when compared to syringe extraction.
A detailed study on heat of reaction and heat rate determination of nitrobenzene hydrogenation to aniline reaction using power compensation reaction calorimeter
Authors: Kumar Rajendra , Mane Pradip R. , Shingote Savita K. , Mali Nilesh A.
Published: December 2024

The present study reports experimental heat of reaction and heat rate data of nitrobenzene hydrogenation to aniline reaction with process parameter variation. A high‐pressure isothermal power compensation reaction calorimeter was used for this work. A systematic and step‐by‐step procedure is also reported to determine the heat of reaction and heat rate for a highly exothermic reaction. The sensitivity of experimental molar heat of reaction (kJ/mol) and evolved heat rate (W) values for nitrobenzene hydrogenation reaction was analyzed for various important process parameters, such as temperature, pressure, substrate quantity, solvent quantity, catalyst quantity, RPM, and hydrogen feed rate. Nitrobenzene hydrogenation reactions were conducted using ethanol as solvent and 5% Pd/C as a catalyst with 55–65°C temperature and 7–9 Bar absolute pressure range. More than 99.99% conversion of nitrobenzene to aniline was obtained, and no other by‐products were found. The average experimental nitrobenzene hydrogenation heat of reaction of 21 different experiments was found to be −581.87 kJ/mol, and the maximum heat rate during the nitrobenzene hydrogenation reaction was found to be 16.16 W for experiments using 10 gm of nitrobenzene in solvent.
Furan Substitution and Ring Fusion Strategies for Enhancing the Fluorescence Performance of Oligothiophene
Authors: Zhang Yaoxuan , Zhu Xiping , Zheng Shaohui
Published: December 2024

Oligothiophenes have attracted a lot of attention due to their excellent photoelectric properties. However, the effects of ring fusion and furan substitution on the optoelectrical properties of oligothiophenes are still unclear. In this study, based on popular pentathiophene, eight molecules including three ring‐fused and five furan‐substituted derivatives are systematically designed, and their frontier molecular orbitals, dipole moments, planarity, exciton binding energy (Eb), singlet‐triplet energy differences, and fluorescence quantum yields are calculated. The computed data demonstrate that full‐ring fusion and two‐ and more‐furan substitutions can greatly enhance the fluorescence quantum yields. Five potential molecules with about 100% of fluorescence quantum yield, i.e., TTTTT, SOSOS, OSOSO, SOOOS, and OOOOO, are screened. The results show that to obtain high fluorescence quantum yield, high Eb is required, and the flexible torsional displacement during the excitation from ground to the first excited state should be removed as much as possible. This work sheds some light on the future design of high‐performance oligothiophene‐based fluorescent materials.
Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions
Authors: Richer Michelle , Kim Taewon D. , Ayers Paul W.
Published: December 2024

We consider wavefunctions built from antisymmetrized products of two‐electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one‐electron wavefunctions (orbitals) (i.e., a Slater determinant). Extensive use of geminals in wavefunctions has been limited by their high cost stemming from the many combinations of the two‐electron basis functions (orbital pairs) used to build the geminals. When evaluating the overlap of the APG wavefunction with an orthogonal Slater determinant, this cost can be interpreted as the cost of evaluating the permanent, resulting from the symmetry with respect to the interchange of orbital pairs, and the cost of assigning the occupied orbitals to the orbital pairs of the wavefunction. Focusing on the latter, we present a graphical interpretation of the Slater determinant and utilize the maximum weighted matching algorithm to estimate the combination of orbital pairs with the largest contribution to the overlap. Then, the cost due to partitioning the occupied orbitals in the overlap is reduced from to . Computational results show that many of these combinations are not necessary to obtain an accurate solution to the wavefunction. Because the APG wavefunction is the most general of the geminal wavefunctions, this approach can be applied to any of the simpler geminal wavefunction ansätze. In fact, this approach may even be extended to generalized quasiparticle wavefunctions, opening the door to tractable wavefunctions built using components of arbitrary numbers of electrons, not just two electrons.
Characterization of the Spin and Crystal Field Hamiltonian of Erbium Dopants in Silicon
Authors: Holzäpfel Adrian , Rinner Stephan , Sandholzer Kilian , Gritsch Andreas , Chanelière Thierry , Reiserer Andreas
Published: December 2024

The integration of coherent emitters into low‐loss photonic circuits is a key technology for quantum networking. In this context, nanophotonic silicon devices implanted with erbium are a promising hardware platform that combines advanced wafer‐scale nanofabrication technology with coherent emission in the minimal‐loss band of optical fibers. Recent studies have reported two distinct sites in the silicon lattice in which erbium can be reproducibly integrated with particularly promising properties. Here, for an in‐depth analysis of these sites, resonant fluorescence spectroscopy is performed on a nanophotonic waveguide in magnetic fields applied along different orientations. In this way, the site symmetry is determined, the spin Hamiltonian is reconstructed and a partial fit of the crystal field Hamiltonian is performed. The obtained quantitative description of the magnetic interaction allows the optimization of Zeeman splittings, optical branching ratios or microwave driving to the needs of future experiments. Beyond that, the derived site symmetry constrains the location of the erbium dopant in the silicon unit cell. This is a key step toward a detailed microscopic understanding of the erbium sites, which may help to improve the integration yield, thus paving the way to efficient nanophotonic quantum memories based on the Er:Si platform.
Tunable Two‐Axis Twist Interaction of Multiple Spins Using Two‐Phonon Drive in a Spin‐Mechanical System
Authors: Zhang Di‐Jia , Qiao Yi‐Fan , Yao Xiao‐Yu , Chen Jia‐Qiang , Pan Xue‐Feng , Ren Yu‐Meng , Zheng Jun‐Cong , Dong Xing‐Liang , Hei Xin‐Lei , Li Peng‐Bo
Published: December 2024

Spin‐spin interactions play an important role in quantum computing and quantum metrology. Here a simple scheme is proposed to control the induced spin‐spin interactions in a spin‐mechanical hybrid system, where a tunable two‐phonon drive without a complex nonlinear process can be easily acquired. In this scheme, the nitrogen‐vacancy (NV) centers are coupled to a mechanical cantilever through either magnetic gradient or strain coupling. Through modulating the spring constant of the mechanical cantilever with a time‐dependent pump, an intrinsic nonlinear drive can be acquired and the interaction of the NV spins can be easily controlled using the adjustable two‐axis twist (TAT) Hamiltonian. This proposal needs neither additional nonlinear resources nor optical pumping and driving of multi‐level atoms, which tremendously facilitates the experimental realization of this scheme. Then, the TAT Hamiltonian is used to achieve the Heisenberg‐limited spin squeezing. The considered dissipations will not interfere the generation of squeezed spin states. Besides, it is found that the spin squeezing is robust against the variation of the parameters in the system. This scheme can make it feasible to generate the interaction between spins in solid‐state spin‐phonon systems.
Recent Advances in Salt‐Assisted Synthesis of 2D Materials
Authors: Wang Yan , Huang Liang
Published: December 2024

Two‐dimensional (2D) materials have been attracting extensive interest due to their remarkable chemical, optical, electrical, and magnetic properties, making them ideal candidates for a broad range of applications. Developing facile synthesis methods that can fabricate high‐quality 2D materials in an efficient, scalable, and cost‐effective way is essential. Among the emerging techniques, salt‐assisted methods to synthesize 2D materials, including molten salt method, salt‐assisted chemical vapor deposition, and salt‐template method, has demonstrated significant potential in fulfilling these requirements. This review highlights recent advancements in the synthesis of 2D materials through salt‐assisted methods, focusing on their preparation processes and wide‐ranging applications. It also explores the role of salts, in various forms, in directing the formation of 2D structures, providing insights for strategic synthesis design. Finally, challenges and future directions in salt‐assisted synthesis are discussed, emphasizing strategies to enable controllable, high‐yield production of 2D materials.
Intrinsic Multicolor Emissive Aliphatic Linear Polyphosphate Esters From the Charge‐Transfer‐Induced Enhanced Spatial Electronic Communication
Authors: Bai Lihua , Ge Xiaoqian , Li Hengyu , Ma Xiangtao , Gao Jiyan , Yan Hongxia , Liu Xiangrong , Zhao Shunsheng , Yang Hui , Yu Chunxia , Li Juanmin
Published: December 2024

Unconventional fluorescent polymers are attracting increasing attention because of their excellent biocompatibility and wide applications. However, these polymers typically exhibit weak long‐wavelength emission. Herein, three novel aliphatic linear polyphosphate esters are prepared via a one‐pot polycondensation reaction. Such polymers can generate strong blue, green, yellow, and red fluorescence under different excitations. Experimental and theoretical results showed that the cluster of C═C and phosphate ester groups attracted the negative charge of isolated functional groups, and the alkane chains and hydrogen atoms also provided a negative charge for spatial electronic communication. Then, intrinsic fluorescence arises from the charge‐transfer‐induced enhanced spatial electronic communication. Additionally, these polymers show potential applications in fluorescence film, ion detection, bacteria imaging, and visualization of the NaCl crystallization process. This work provides a universal design strategy for developing strong long‐wavelength emissive polymers and gains new insight into intrinsic emission mechanisms.
Interfacial Field‐Effect Enabling High‐Performance Perovskite Photovoltaics
Authors: He Xiao‐Ying , Wang Kai‐Li , Chen Jing , Chen Chun‐Hao , Xia Yu , Huang Lei , Jin Run‐Jun , Nizamani Namatullah , Su Zhenhuang , Gao Xingyu , Wang Zhao‐Kui
Published: December 2024

Currently, the power conversion efficiency (PCE) of inverted perovskite solar cells (PSCs) is still limited by reduced open‐circuit voltage (VOC), due to defect‐induced charge recombination. Most studies focus on defect passivation and improving carrier transport through introducing passivating molecules or macroscopic physical fields. Herein, to mitigate energy level mismatch and recombination losses induced by interface defects, an interface electric‐field passivation is introduced, employing the ordered arrangement of the dipole molecule benzenesulfonyl chloride (BC). An enhanced VOC is achieved without the introduction of an external physical field, owing to the interfacial dipole field effect and chemical passivation by BC. Subsequently, an inverted device with a PCE of 25.41% is obtained, alongside exceptional stability, retaining 95% of the initial efficiency after 1157 h. This work demonstrates the effective dipole‐induced interfacial field‐effect passivation in inverted PSCs and contributes to further advancements in the efficiency and stability of inverted devices.
Organogel Polymer Electrocatalysts for Two‐Electron Oxygen Reduction
Authors: Li Lili , Wang Binbin , Chen Hongni , Wu Han , Xing Yali , Xia Yanzhi , Long Xiaojing
Published: December 2024

Polymer gels, renowned for unparalleled chemical stability and self‐sustaining properties, have garnered significant attention in electrocatalysis. Notably, organic polymer gels that exhibit temperature sensitivity and incorporate suitable polar nonvolatile liquids, enhance electronic conductivity, and impart distinct morphological features, but remain largely unexplored as electrocatalysts for oxygen reduction reaction (ORR). To address this issue, an innovative strategy is proposed for synergistic modulation of the rigidity of mainchain molecular skeleton and length of alkyl sidechains, enabling the development of organogel polymers with a sol–gel temperature‐sensitive phase transition that promises high selectivity and enhanced activity in electrocatalytic processes. Notably, the shortening of alkyl sidechain length can significantly affect the gelation behavior and internal microstructure of the catalyst, which modifies the electron state, ultimately impacting the catalytic activity of the gel polymer catalysts. In particular, phenyl‐containing Ph‐FL1 with short alkyl sidechains demonstrates outstanding 2e− ORR activity in alkaline medium, achieving a remarkable hydrogen peroxide (H2O2) selectivity of 98.6% with an impressive yield of 4.08 mol g−1 h−1. This performance surpasses most metal‐free carbon‐based electrocatalysts. Through theoretical calculation, the carbon atom (site‐3) of C═N group is identified as potential active sites, representing a significant advancement toward designing cost‐effective and efficient ORR electrocatalysts.