化学•材料最新文献

{"title":"Green hydrogen production: A review of technologies, challenges, and hybrid system optimization","authors":"Taoufik Brahim ,&nbsp;Abdelmajid Jemni","doi":"10.1016/j.rser.2025.116194","DOIUrl":"10.1016/j.rser.2025.116194","url":null,"abstract":"<div><div>Green hydrogen produced via renewable-powered water electrolysis is a promising solution for decarbonizing energy systems. This review evaluates key production technologies, including alkaline, PEM, and solid oxide electrolysis, as well as biological methods such as fermentation and biophotolysis, highlighting trade-offs in efficiency, scalability, and sustainability. A mathematical model is proposed to optimize hybrid systems integrating photovoltaics, electrolyzers, fuel cells, hydrogen storage, and batteries, accounting for component degradation over a 25-year period. Environmental impacts, including water consumption and material scarcity, are analyzed alongside economic and systemic challenges. The study underscores the need for technological innovation, policy support, and integrated system design to accelerate the deployment of green hydrogen.</div></div>","PeriodicalId":418,"journal":{"name":"Renewable and Sustainable Energy Reviews","volume":"225 ","pages":"Article 116194"},"PeriodicalIF":16.3,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144842675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanistic and Kinetic Study of Tetrabutylammonium Bromide for Facilitating NO2 Absorption in Sulfite Solutions with Inhibition of O2-Induced Oxidation.","authors":"Jingwen Qian,Mingyi Yu,Zheng Lian,Shule Zhang,Qin Zhong","doi":"10.1021/acs.est.5c04291","DOIUrl":"https://doi.org/10.1021/acs.est.5c04291","url":null,"abstract":"An innovative strategy in wet flue gas denitration technology was proposed to control nitrogen oxide emissions from cement kiln. Here the use of tetrabutylammonium bromide (TBAB) as an additive improved the absorption and utilization efficiency of sulfite absorbents for NO2. Compared with the sulfite solution, the stability time and absorption efficiency of adding TBAB were increased from 25 to 76 min and from 91.2 to 98.4%, respectively. Continuous absorption for 480 min indicated the feasibility of TBAB for repeated use. Moreover, we propose an antioxidant mechanism, including the capture of SO3•- by TBA+, and the reduction of SO3•- by Br-. The successive steps kept the sulfite from the cyclic depletion of the radical chain reaction of \"Generate SO3•--Introducing O2-Consuming SO32-\" due to O2. A new application of TBAB in free radical trapping and antioxidant is given. Furthermore, a kinetic model describing the macroscopic absorption rate was developed based on different operating conditions.","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"52 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144857677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ca²⁺ Stoichiometry Controls the Binding Mode of the PKCα C2 Domain to Anionic Membranes.","authors":"Muyun Lihan, Emad Tajkhorshid","doi":"10.1021/acs.jpcb.5c03908","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c03908","url":null,"abstract":"<p><p>The activation of the cell signaling enzyme protein kinase Cα (PKCα) requires the association of its N-terminal regulatory region to cell membranes containing signaling lipids such as diacylglycerol, phosphatidylserine (PS), and phosphatidylinositol 4,5-bisphosphate (PIP2). The C2 domain, one of the N-terminal regulatory domains, targets and binds to PS/PIP2-containing membranes in a Ca²⁺-dependent manner via its Ca²⁺-binding loops and lysine-rich cluster. Here, we utilized multiple replicas of highly mobile membrane mimetic (HMMM) simulations to investigate how the Ca²⁺-binding stoichiometry of PKCα controls membrane binding of the C2 domain. Our HMMM simulations revealed two distinct C2 membrane-binding modes with specific lipid interactions in response to different Ca²⁺-binding stoichiometries at the Ca²⁺-binding loops of the C2 domain. Electrostatic interactions between anionic lipids and Ca²⁺-binding loops/lysine-rich cluster account for driving the initial targeting of the C2 domain to membranes with PS and PIP2. Once the C2 domain is bound to the membranes, the Ca²⁺-binding stoichiometry at the Ca²⁺-binding loops alters the population of the two membrane-binding modes. Our results suggest that Ca²⁺-dependent signaling of PKCα activation might occur through modulation of its membrane-binding modes, which could in turn affect the overall modular organization of PKCα.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory.","authors":"Kayo Suda, Kiyoshi Yagi, Daisuke Yokogawa","doi":"10.1021/acs.jpclett.5c01961","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01961","url":null,"abstract":"<p><p>We present a new approach for calculating hyper-Raman (HR) spectra of molecules in solution, combining the reference interaction site model self-consistent field method coupled with the constrained spatial electron density distribution (RISM-SCF-cSED) and second-order vibrational quasi-degenerate perturbation theory (VQDPT2). With solvents described using the integral equation theory and anharmonic vibrations modeled with VQDPT2, this method enables the efficient computation of HR spectra in solution with a low computational cost. We demonstrate its application to water, neat <i>N</i>-methylacetamide (NMA), and acetonitrile solutions, showing that the peak positions and shifts in the HR spectra of NMA in solution are predicted with high accuracy. Furthermore, the calculated depolarization ratios for each vibronic mode showed a strong agreement with experimental results. The proposed method serves as a powerful theoretical framework for calculating molecular structures and solvation effects, such as those in biomolecules and peptide bonds, in the context of HR spectra in solution.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":" ","pages":"8666-8672"},"PeriodicalIF":4.6,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rheology guided additive manufacturing of thermosetting syntactic foams: mechanical behavior and failure mechanisms","authors":"Caleb Beckwith,&nbsp;Juan Fadhel,&nbsp;Andrew Park,&nbsp;Nikhil Gupta","doi":"10.1016/j.compositesa.2025.109248","DOIUrl":"10.1016/j.compositesa.2025.109248","url":null,"abstract":"<div><div>Hollow glass microspheres (HGMs) are reinforced in an acrylate-based photopolymer resin to develop a digital light processing based additive manufacturing (AM) method for fabricating composites called syntactic foams. Extrusion based AM methods have been developed for thermoplastic syntactic foams, but inherent challenges have prevented researchers from making progress in developing AM methods for thermosetting resin matrix syntactic foams. Rheological analysis guided the optimal printing temperatures to maintain flow consistency across mixture compositions during manufacturing. Stirring the mixture during printing proved essential for mitigating particle flotation, which is a major issue in syntactic foam manufacturing due to the density difference between particles and the matrix. Mechanical testing revealed that compressive performance benefited significantly from in-situ mixing, with compressive modulus increasing with HGM volume fraction. Micro-computed tomography confirmed particle distribution and porosity trends, while microscopy illustrated the transition from matrix-dominated to particle-dominated fracture behavior with increasing filler content.</div></div>","PeriodicalId":282,"journal":{"name":"Composites Part A: Applied Science and Manufacturing","volume":"199 ","pages":"Article 109248"},"PeriodicalIF":8.1,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144852761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spatially and Seasonally Resolved Predictions Reveal Widespread Ecotoxicological Risk from Pharmaceutical Mixtures in German (Saxon) Rivers.","authors":"Shixue Wu,Björn Helm,Geovanni Teran-Velasquez,Peter Krebs,Rohini Kumar","doi":"10.1021/acs.est.5c01639","DOIUrl":"https://doi.org/10.1021/acs.est.5c01639","url":null,"abstract":"Pharmaceutical pollution is escalating due to the increasing prevalence of diseases driven by an aging population and socioeconomic and hydroclimatic changes, challenging the EU's goal of achieving a toxic-free environment. To comprehensively assess pharmaceutical pollution in rivers, we developed a spatially resolved model to predict pharmaceutical concentrations and associated ecological risks across 1 km river stretches in Saxony, Germany. We focused on five pharmaceuticals: two antiepileptics (carbamazepine, gabapentin), two antibiotics (ciprofloxacin, sulfamethoxazole), and one antidiabetic (metformin); and their toxicity to three aquatic species: algae, daphnia, and fish. Model evaluation demonstrated a good level of accuracy, with 95-100% of simulations aligning within 1 order of magnitude of observed values across spatial and temporal scales (2008-2014). Pharmaceutical-wise, low environmental concentrations led to a reduced performance of ciprofloxacin, whereas frequent observations of carbamazepine demonstrated its improved model skill. Further, ecological risk assessments for single toxicity indicated significant risks in over half of the Saxon rivers, with exposure frequencies reaching up to 80% for the analyzed pharmaceuticals. For mixture toxicity, the risk frequency increased to 99%, revealing widespread ecotoxicological risks. Our framework identifies transport trajectories and risk hotspots of pharmaceutical pollution, enabling spatiotemporal predictions under global change conditions to support proactive measures for a healthier planet.","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"96 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144851227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to 'Quaternary ammonium grafted chitosan hydrogel with enhanced antibacterial performance as tannin acid and deferoxamine carrier to promote diabetic wound healing', [Coll. Surf. B: Biointerfaces, 244 (2024) 114160].","authors":"Weichen Sun, Xiaoting Zuo, Yu Zhang, Chengyan Zhou, Shuai Guo, Wenjuan Li, Mingtao Run, Jianglei Qin","doi":"10.1016/j.colsurfb.2025.115006","DOIUrl":"https://doi.org/10.1016/j.colsurfb.2025.115006","url":null,"abstract":"","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":" ","pages":"115006"},"PeriodicalIF":5.6,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Atomic Charges vs Experimental Observables: Assessment of Predictions by Density Functionals.","authors":"Boris Galabov,Diana Cheshmedzhieva,Ivan Atanasov,Sonia Ilieva,Henry F Schaefer","doi":"10.1021/acs.joc.5c01461","DOIUrl":"https://doi.org/10.1021/acs.joc.5c01461","url":null,"abstract":"Atomic partial charges have been described as proxy variables, vague conceptor noumenon (in contrast to phenomenon). Still, these quantities find wide application in chemistry, physics, and biology research. In this study, we assess the physical relevance of the partial charges concept by examining the correspondence between theoretically derived charges and experimentally measured vibrational frequency shifts of the methanol OH stretching mode Δν(OH)exp induced by hydrogen bonding with variously substituted nitriles. The Δν(OH)exp shifts in 4-fluorophenol upon hydrogen bonding with mono- and disubstituted pyridines have been shown to correlate nearly perfectly with an alternative atom-centered theoretical parameter─the electrostatic potential at the basic nitrogen in the respective monomers. We explore the correspondence between the Δν(OH)exp shifts for methanol complexes with nitriles and the partial charges at the CN nitrogen derived from different models. The theoretical charges are evaluated using several frequently used density functionals─B3LYP, ωB97X-D, PBE, PBE0, M06, and M06-2X combined with the aug-cc-pVTZ basis set. The effects of the basis set choice were also considered. Applications of the different density functionals revealed remarkable consistencies for both the magnitude of estimated charges and the strength of correlations with the Δν(OH)exp shifts. Altogether, the results obtained provide clear support for the physical significance of the partial charges concept.","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.354,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144857779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sydnone Photochemistry: Formation of Nitrenes.","authors":"Didier Bégué, Maryam Miri, Avat Arman Taherpour, Manabu Abe, Curt Wentrup","doi":"10.1021/acs.joc.5c01317","DOIUrl":"https://doi.org/10.1021/acs.joc.5c01317","url":null,"abstract":"<p><p>Photolysis of 3-phenyl- and 3-(3-pyridyl)-sydnones <b>9</b> in Ar matrices is known to furnish Earl's bicyclic lactone (bicyclo[2.1.0]oxadiazolone) <b>10</b> followed by the elimination of CO₂ and the formation of carbodiimides <b>6</b>. Laser photolysis of 3-arylsydnones at 266 nm in an MTHF matrix at 5 K generates triplet arylnitrenes <b>8</b>, which are characterized by their zero-field splitting parameters determined from their electron spin resonance (ESR) spectra. The potential routes from nitrile imines <b>3</b>, diazirines <b>4</b>, imidoylnitrenes <b>5</b>, and carbodiimides <b>6</b> to arylnitrenes <b>8</b> are investigated computationally at the M06-2X/6-311+G(d,p) level. Imidoylnitrenes <b>5</b> are the key intermediates in the matrix photolyses of sydnones as well as tetrazoles, whereby the triplet states of <b>5</b> dissociate to a nitrene (<b>8</b>) and a nitrile, and the open-shell singlet state rearranges to a carbodiimide <b>6</b>; these two processes have nearly the same activation energies of 20-22 kcal/mol.</p>","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unraveling the Reaction Mechanism of HCN Intervention on the NPAHs Formation in NH₃/Acenaphthylene Combustion using Theoretical Calculations.","authors":"Jianmin Liu, Pan Wang, Tong Yan, Changluo Zheng, Chengcheng Ao, Lidong Zhang","doi":"10.1021/acs.jpca.5c04357","DOIUrl":"https://doi.org/10.1021/acs.jpca.5c04357","url":null,"abstract":"<p><p>The objective of this study is to elucidate the nitrogen chemistry mechanisms underlying the reaction between NH₃ and polycyclic aromatic hydrocarbons (PAHs), resulting in the formation of nitrogen-containing polycyclic aromatic hydrocarbons (NPAHs). This study employs the acenaphthylene radical as a model system and combines G3(MP2,CC)//B3LYP/6-311+G(d,p) theory with transition state analysis to systematically map potential energy surfaces for HCN-C₂H₂ addition reactions at various sites. The MESS program was carried out to determine rate constants across temperatures of 300-2500 K and pressures ranging from 0.01 to 100 atm. Findings reveal a kinetic preference for C-terminal HCN addition over N-terminal pathways, with rate constants increasing by 2-3 orders of magnitude under low-temperature and high-pressure conditions. Moreover, competitive interactions between HCN and C₂H₂ were observed during the formation of PAHs. At elevated temperatures, comparable rate constants suggest that HCN disrupts traditional hydrogen-abstraction-acetylene-addition (HACA) mechanisms, thereby promoting the formation of NPAHs. Furthermore, theoretical calculations and kinetic simulations confirm the interaction between HCN and PAHs, which can effectively slowdown the formation of larger PAHs species. These findings provide a viable strategy for optimizing ammonia combustion systems and advancing low-emission energy technologies.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}