bluuebunny/crossref_metadata_2025_split huggingface dataset:
Efficient Hydrogenation of N‐Heterocycles Catalyzed by NNP–Manganese(I) Pincer Complexes at Ambient Temperature
Authors: Papa Veronica , Fessler Johannes , Zaccaria Francesco , Hervochon Julien , Dam Phong , Kubis Christoph , Spannenberg Anke , Wei Zhihong , Jiao Haijun , Zuccaccia Cristiano , Macchioni Alceo , Junge Kathrin , Beller Matthias 
Published: October 2022

AbstractManganese‐catalyzed hydrogenation reactions have aroused widespread interest in recent years. Among the catalytic systems described, especially PNP‐ and NNP–Mn pincer catalysts have been reported for the hydrogenation of aldehydes, ketones, nitriles, aldimines and esters. Furthermore, NNP−Mn pincer compounds are efficient catalysts for the hydrogenolysis of less reactive amides, ureas, carbonates, and carbamates. Herein, the synthesis and application of specific imidazolylaminophosphine ligands and the corresponding Mn pincer complexes are described. These new catalysts have been characterized and studied by a combination of experimental and theoretical investigations, and their catalytic activities have been tested in several hydrogenation reactions with good to excellent performance. Especially, the reduction of N‐heterocycles can be performed under very mild conditions.
Comparative analysis of ethanol‐steam and ‐autothermal reforming for hydrogen production using Aspen Plus
Authors: Rosha Pali , Ibrahim Hussameldin 
Published: October 2022

AbstractA comparative analysis of the ethanol reforming concerning steam and autothermal reformer was conducted to the evaluate parametric conditions for a hydrogen‐rich product stream. The present simulation study includes a first attempt to report the optimal parametric conditions for ethanol‐steam and ‐autothermal reformer. Various operating parameters, including temperature, pressure, steam‐to‐ethanol ratio, and oxygen‐to‐ethanol ratio, were considered in this analysis. The result illustrated that the hydrogen mole fraction increased with rising temperature in the steam reforming of ethanol, but it remained constant beyond reaction temperature of 750°C. On the other hand, as the pressure and the steam‐to‐ethanol ratio increased, the H2 mole fraction decreased. Furthermore, with an enriched oxygen‐to‐ethanol ratio reactant stream, H2 and CO contents in the product effluent were found to be reduced in the autothermal ethanol reforming. The results showed that an autothermal reforming strategy under optimized parameters (temperature of 600°C, steam‐to‐ethanol ratio of 5, and oxygen‐to‐ethanol ratio of 0.6) produced the maximum H2 yield (3.78 kmol/h) per mole of ethanol. It was observed that introducing O2 into the reformer helped reduce the amount of energy required for the steam reforming reaction. This study indicates that, although considerable work has been conducted on reforming catalysts development, simulation‐based studies are still useful to help understand the overall process behaviour without undertaking laborious, high‐cost involved time‐consuming experiments.
Mathematical modelling for 1,6‐hexanediol diacrylate photopolymerization in presence of oxygen
Authors: Vo Anh‐Duong Dieu , Abdi Kaveh , Tak Jurre F. U. , van der Velden Luuk , Willemse Robin X. E. , van der Linden Marjolein N. , Iedema Piet D. , McAuley Kimberley B. 
Published: October 2022

AbstractA dynamic model is proposed for the photopolymerization of 1,6‐hexanediol diacrylate (HDDA) with the bifunctional initiator bis‐acylphosphine oxide (BAPO) in the presence of oxygen. The model tracks time‐varying concentrations of monomer, oxygen, and different radical end groups using ordinary differential equations. An analytical expression is derived for the mass‐transfer of oxygen. Oxygen‐related parameters are estimated using real‐time Fourier‐transform infrared reflection (FTIR) vinyl conversion data, which were collected during polymerization of HDDA films with different thicknesses, initiator concentrations, and light intensities. The resulting model and parameter estimates provide good predictions for experiments involving thin films up to 12 μm, with BAPO levels ranging from 1 to 4 wt.% and relatively low light intensities (200–1000 W/m2).
Analytical solutions of reaction–diffusion phenomena by porous cylindrical pellets with finite length
Authors: Cho Young‐Sang 
Published: October 2022

AbstractAnalytical solutions were derived to predict transient change of intra‐particle concentration inside cylindrical pellets with finite length immersed in an infinitely large medium. After the derivation of steady‐state concentration by eigenfunction expansion, a transient solution was obtained by the separation of variables. Effects of the Thiele modulus (Φ) and aspect ratio of the pellet (H/R) were studied by calculating the average intra‐particle concentration at a stationary state. The effectiveness factor (η) was also affected by H/R and Φ, since irreversible first order kinetics was assumed. As Biot number (Bi) increased, both intra‐particle concentration and η increased due to the decrease of the mass transfer resistance of the surrounding film. Good agreement between analytical and numerical solutions was confirmed for both steady‐state and transient solution by comparing the analytical results with the numerical solutions by finite element method. To extend the results to a batch reactor with finite volume, Duhamel's theorem was applied by assuming time‐dependent boundary conditions to reflect the change in bulk concentration as a function of time. A method was proposed to measure intra‐particle diffusivity for batch adsorber by setting Φ = 0. To investigate the effect of H/R, η could be included in material balance of batch, continuously stirred tank reactor (CSTR), and fixed bed reactors to predict reactor performance assuming a pseudo‐steady state. First‐order reaction by egg‐shell catalysts as well as nonlinear reaction with two reactants could be solved numerically assuming finite cylindrical pellets. By solving coupled differential equations of material and energy balances, dynamic catalysis was confirmed from the enhancement of conversion, assuming forced oscillation of inlet temperature in CSTR.
Functional Poly(ionic liquid) Porous Membranes: From Fabrications to Advanced Applications†
Authors: Hu Yingyi , Xu Luyao , Wang Lei , Shao Yue , Wang Hong 
Published: October 2022

Comprehensive SummaryPolyelectrolyte porous membranes (PPMs) belong to the most interesting classes of materials, because the synergy of tunable pore sizes and charge nature of polyelectrolyte endow them with wide‐ranging practical applications. However, owing to the water solubility and ionic nature of the polyelectrolytes, traditional polyelectrolytes are difficult to use in scalable preparation of high‐quality PPMs through the well‐developed industrial methods. Poly(ionic liquid)s (PIL) are a subclass of functional polyelectrolytes bearing ionic liquid groups in their repeating unites, inheriting the advantages of ionic liquids (ILs) and macromolecular architecture features. In recent years, along with rapid development of PIL materials chemistry, considerable and significant developments involving the novel preparation methods, and structure‐property‐function relationships of PPMs have been made. In this review, we highlight the latest discovery and proceedings of PPMs, particularly the advancements in how to tailor structures and properties of PPMs by rational structure design of PILs. The formation mechanisms of various PPMs were also discussed in detail from the viewpoint of PILs molecular structures. A future perspective of the challenges and promising potential of PPMs is cast on the basis of these achievements. We expect that these analyses and deductions will be useful for the design of useful PPMs and serve as a source of inspiration for the design of future multifunctional PPMs.
Impact of frailty on mortality and quality of life in patients with a history of cancer undergoing transcatheter aortic valve replacement
Authors: Kosaraju Nikitha , Wu Perry , Leng Mei , Bolano Marielle , Rafique Asim M. , Shen John , Satou Nancy , Huchting Jeanne , Goldwater Deena , Aksoy Olcay , Yang Eric H. 
Published: October 2022

AbstractBackgroundTranscatheter aortic valve replacement (TAVR) is increasingly offered for aortic stenosis (AS) treatment in patients with a history of cancer. The impact of frailty on outcomes in this specific patient population is not well described.HypothesisFrailty is associated with mortality and poorer quality of life (QOL) outcomes in patients undergoing TAVR with a history of cancer.MethodsThis retrospective single center cohort study included AS patients who underwent TAVR from August 1, 2012 to May 15, 2020. Frailty was measured using serum albumin, hemoglobin, gait speed, functional dependence, and cognitive impairment. The primary outcome was a composite of all‐cause mortality and QOL at 1 year. A poor primary outcome was defined as either all‐cause mortality, Kansas City Cardiomyopathy Questionnaire overall summary (KCCQ‐OS) score <45 or a KCCQ‐OS score decline of ≥10 points from baseline. Regression analysis was used to determine the impact of frailty on the primary outcome.ResultsThe study population was stratified into active/recent cancer (n = 107), remote cancer (n = 85), and non‐cancer (n = 448). Univariate analysis of each cohort showed that frailty was associated with the primary outcome only in the non‐cancer cohort (p = .004). Multivariate analysis showed that cancer history was not associated with a poor primary outcome, whereas frailty was (1.7 odds ratio, 95% confidence interval [CI]: 1.1–2.8; p = .028).ConclusionsFrailty is associated with mortality and poor QOL in the overall and non‐cancer cohorts. Further investigation is warranted to understand frailty's effect on the cancer population. Frailty should be heavily considered during TAVR evaluation.
Molecular Docking Studies, Synthesis and Biological Evaluation of Substituted Pyrimidine‐2,4‐diamines as Inhibitors of Plasmodium falciparum Dihydrofolate Reductase
Authors: Somandi Khonzisizwe , Seanego Tswene D. , Dlamini (née Molatsane) Tebogo , Maree Matthew , de Koning Charles B. , Vanichtanankul Jarunee , Rattanajak Roonglawan , Saeyang Thanaya , Yuthavong Yongyuth , Kamchonwongpaisan Sumalee , Rousseau Amanda L. 
Published: October 2022

AbstractA series of 5‐[(phenethylamino)methyl]pyrimidine‐2,4‐diamines were assessed in silico as potential inhibitors of Plasmodium falciparum dihydrofolate reductase (PfDHFR), synthesised and tested for inhibitory activity against PfDHFR in vitro. The compounds displayed promising inhibitory activity against both wild‐type (Ki 1.3–243 nM) and quadruple mutant (Ki 13–208 nM) PfDHFR in the biochemical enzyme assay, but were less potent in the whole‐cell P. falciparum assay (IC50(TM4/8.2) 0.4–28 μM; IC50(V1S) 3.7–54 μM). Further investigation into the pharmacokinetic properties of these compounds may guide the development of more potent analogues.
A case report on non‐metastatic Ewing sarcoma of the lumbar spine in a young patient
Authors: Mandal Shobha , Baniya Srijana , Rohita Dipesh Kumar , Yadav Gopal Kumar , Lowry Philip 
Published: October 2022

AbstractBackgroundEwing sarcoma (ES), the second most common malignant bone tumor after osteosarcoma in the second decade, occurs in 0.9% of cases as the primary non‐sacral form.CaseA 20‐years‐old male presented with acute paraparesis of bilateral lower limb and numbness following initial back pain for the last 6 months. Magnetic resonance imaging (MRI) of the lumbar spine revealed a 4 cm enhancing soft tissue mass at the L4/L5 vertebra extending into the spinal canal with compression of the thecal sac. The computed tomography (CT) of the chest, abdomen, and pelvis revealed aggressive lytic lesions in the L4 spinous process with soft tissue extension into the spinal canal with no other site of distant metastasis. He was treated with IV steroids (Injection dexamethasone 10 mg IV followed by 4 mg tablet dexamethasone q6h; subsequently tapered off). A core needle biopsy showed a small, round blue cell neoplasm, (suggestive of a primitive neuroectodermal) stained positive for CD99 and vimentin stain. The diagnosis of ES lumbar spine was made which was treated with surgical resection with an appropriate margin measuring 8 × 4.5 × 2.5 cm with decompression and L4/5 laminectomies, which had a negative margin in the surgical pathology report. Concomitant local radiotherapy and chemotherapy [cycles of vincristine 2 mg/m2, adriamycin/doxorubicin 75 mg/m2, cyclophosphamide 1200 mg/m2 (VDC) with mesna rescue alternating with cycles of ifosfamide 1800 mg/m2 and etoposide 100 mg/m2 (IE)] was started. The motor strength was regained gradually with preserved spine biomechanics and oncological control with no recurrence in 2‐year follow‐ups.ConclusionsThe presentation of lumbar ES can vary from local pain and swelling to acute paraparesis. Timely diagnosis and treatment with multimodal therapy, namely, steroids for acute spinal cord compression and surgery with chemoradiotherapy for ES can improve spinal biomechanics and oncological control.
How does green credit policy improve corporate social responsibility in China? An analysis based on carbon‐intensive listed firms
Authors: Chen Yi , Xu Zhongwen , Wang Xuehao , Yang Yining 
Published: October 2022

AbstractFor China to become carbon neutral, green financing is seen as a crucial avenue, wherein the green credit policy, which was introduced in 2012, is a crucial tool. However, whether the policy would work and how to improve its effectiveness remain unknown. This study attempts to analyze the policy's effects on carbon performance, a crucial measure of Corporate Social Responsibilities (CSR), particularly in carbon‐intensive industries, using a sample of Chinese listed companies from 2009 to 2018. As a result, first, it's confirmed that the policy can boost carbon performance of carbon‐intensive firms. Additionally, this study has verified that firm's R&D investment intensity has no mediating role in the relationship between the policy and carbon performance, while debt financing cost partly mediating the relationship, implying the policy fails to stimulate technological innovation. Moreover, firms with stronger environmental regulation intensity, weaker financing constraints, poorer corporate governance and more analyst following have greater promotion in carbon performance after the policy execution. Finally, the policy significantly improves the quality of corporate environment information disclosure. Briefly, this study enriches theoretical grounding regarding strategies of green reform in carbon‐intensive industries and provides implications for emerging economies to improve green finance via enhancing CSR.
Satellite greenness and solar‐induced chlorophyll fluorescence reveal reverse desertification in Gurbantunggut Desert
Authors: He Panxing , Ma Jun , Ye Huawei , Han Zhiming , Ma Xiaoliang , Alitengbieke Hali , Shi Mingjie , Liu Huixia , Wang Huanbo , Sun Zongjiu 
Published: October 2022

AbstractThe desertification reversal is a process of revegetation and natural restoration in fragile dryland areas due to human activities and climate change mediation. Understanding the impact of desertification reversion on terrestrial ecosystems, including vegetation greenness and photosynthetic capacity, is crucial for land policy‐making and carbon‐cycle model improvement. However, the phenomenon of desertification reversal is rarely mentioned in previous studies, which dramatically limits the understanding of vegetation dynamics in the arid area. Therefore, it is of great necessity to investigate the status of desertification reversal on the ecosystem in arid areas. In this study, we first reported the phenomenon of desertification reversion over the southern edge of the Gurbantunggut Desert through the Moderate‐resolution Imaging Spectroradiometer classification map year by year. We discussed the consequences, ways, and causes of desertification reversion. Our results showed that the desertification reversal significantly increased vegetation greenness and photosynthetic capacity, which largely offset the negative impact of desertification on the ecosystem productivity; cropland expansion and grassland's natural restoration were the two main ways of desertification reversal; the improvement of soil‐water condition was an essential environmental factor leading to the phenomenon of reverse desertification. This finding highlights the importance of desertification reversal in the carbon cycle of dryland ecosystems and prove that desertification reversal is an integral part of global and dryland vegetation greening.
Effect of the Asian monsoon on the northward migration of the brown planthopper to northern South China
Authors: Yang Shi‐Jun , Bao Yun‐Xuan , Zheng Xin‐Fei , Zeng Juan 
Published: October 2022

AbstractAs wind‐borne migration of insects is strongly influenced by atmospheric circulation and weather systems, the relationships between insect population abundance and meteorological conditions are substantial. The brown planthopper (BPH), Nilaparvata lugens (Stål), is one of the major wind‐borne insects hampering rice production in Asia, and its migration is significantly influenced by the Asian monsoon, a main component of the Asian climate system. However, the degree and mechanisms of the effects of monsoon on BPH migration have been little studied. In this paper, the effect of the Asian monsoon on the northward migration of BPH from the Indochina Peninsula to northern South China (NSC) was investigated based on the BPH light‐trap data and meteorological data for 39 years. The results show that the level of BPH migration in May could indicate the degree of annual pest outbreaks in NSC and that the southeast monsoon was more critical in this northward migration than the previously recognized southwest monsoon. The significance of the southeast monsoon stemmed from the strong effect of South China Sea subtropical high on BPH migration under a unique weather system distribution, the Polar low–Continental low–West Pacific subtropical high pattern. Furthermore, based on the key areas of migration obtained from the composite analysis, the multivariable linear regression prediction model could effectively predict the occurrence of BPH in NSC. These results indicate the importance of interactions between monsoons during BPH northward migration, which reflects the complex relationship between BPH migration and atmospheric motion.
New multimedia resources for ecological resilience education in modern university classrooms
Authors: Hogan Katharine F. E. , Fowler Julie A. , Barnes Conor D. , Ludwig Alison K. , Cristiano Dominic J. , Morales Daniel , Quiñones Rubi , Twidwell Dirac , Dauer Jenny M. 
Published: October 2022

AbstractSolutions to global problems such as climate change and biodiversity loss require educational frameworks and accompanying teaching resources that are theory‐based, interdisciplinary, and accessible to broad undergraduate and graduate student audiences. Ecological resilience theory (ERT) is a framework with established interdisciplinary application to complex global problems, but despite an emphasis on the utility of resilience in national higher education frameworks, we found that many current ecology textbooks incorporate multiple definitions and highly variable amounts of discussion on core resilience concepts. To facilitate the use of innovative teaching resources in ERT in universities, this paper describes four free multimedia tools and templates that align with national education frameworks and are available for innovation and development by educators interested in ERT. The products are (1) content modules on core terms and concepts of ERT, (2) a classroom game and discussion, (3) interactive case studies, and (4) a complementary podcast based on resilience concepts and interviews with resilience experts to supplement formal classroom education. We contextualize the opportunities of ERT and thinking for students in university classrooms, as well as the benefits of involving graduate students and encouraging their initiative with this type of project. We conclude with a brief discussion of future opportunities for these types of educational resources. Our intent is that these resources be available for educators and researchers to facilitate interdisciplinarity, collaboration, and innovation to address complex global problems from a core educational framework of ERT.
Using local and regional trait hypervolumes to study the effects of environmental factors on community assembly
Authors: Mao Wei , Sun Zhibin , Forrestel Elisabeth J. , Griffin‐Nolan Robert , Chen Anping , Smith Melinda D. 
Published: October 2022

AbstractDetermining how local and environmental conditions affect community assembly processes is critical to understanding and preserving ecosystem functions. A combination of plant traits is required to capture the broad spectrum of strategies that species employ to respond to varying environmental conditions. The trait hypervolume (i.e., n‐dimensional trait space) accurately describes such multi‐trait characteristics. Here we use hypervolume mismatch metric, defined as the difference between the observed trait hypervolume and the trait hypervolume inferred from local and/or regional species pools, to investigate plant community assembly. Our method suggests plant traits should be categorized a priori to quantify trait hypervolumes associated with environmental variation (i.e., resource utilization strategies). Using the plant trait data from North American and South African grassland communities, this hypervolume mismatch metric can be applied to different categories of traits and scales, thus providing new insights into community assembly processes. For example, the trait hypervolumes calculated from physiological traits (e.g., mean stomatal length, stomatal pore index, and mean stomatal density) were highly correlated with regional environmental factors. By contrast, local species pool factors explained a greater proportion of variation in hypervolumes estimated from leaf stoichiometric traits (e.g., leaf nitrogen [N] content, leaf carbon [C] content, and leaf C/N ratio). Therefore, this hypervolume mismatch framework can accurately identify the separate impacts of regional versus local species pools on community assembly across environmental gradients.