化学•材料最新文献

{"title":"Computer-based tools for assessment of small-scale hydropower resources and project feasibility: a review","authors":"Petras Punys","doi":"10.1016/j.rser.2025.115717","DOIUrl":"10.1016/j.rser.2025.115717","url":null,"abstract":"<div><div>This article analyses and compares computer-based tools designed for small hydropower (SHP) potential assessment, site planning, and design, focusing on the initial assessment phase of project evaluation. The review draws from various sources, including open-access publications, research papers and projects, data repositories, and web resources. This paper presents more than 40 software tools currently in use, their main features, comparative analysis, and research studies using them, including a brief reminder of historic software tools. These tools can provide simple initial estimates or be sophisticated software considering unconventional (in-conduit) hydro. They are categorised into four groups: i) Hydraulic turbine selection (4 software), ii) Site feasibility assessment (18), iii) Environmental flow assessment (5), iv) Web-based hydropower atlases (9), and v) Multicriteria analysis (3).</div><div>The review highlights that while there are numerous tools for site assessment, the development of new tools for turbine selection, particularly for innovative hydro turbines, has declined. It also notes the increasing adoption of digital platforms and web-based mapping for hydropower, driven by advancements in GIS, which aid in identifying feasible hydro sites. Special tools for applying multicriteria analysis to evaluate conflicting and other aspects of hydropower development are also discussed. The paper emphasises the importance of user feedback in improving these tools. It critically reviews the available tools, summarises best practices, and provides guidelines for their further application and enhancement in hydropower resource assessment and project site feasibility evaluation. This review aims to assist SHP designers and practitioners in selecting the most suitable software.</div></div>","PeriodicalId":418,"journal":{"name":"Renewable and Sustainable Energy Reviews","volume":"216 ","pages":"Article 115717"},"PeriodicalIF":16.3,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816680","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":"Multiset Variational Quantum Dynamics Algorithm for Simulating Nonadiabatic Dynamics on Quantum Computers","authors":"Jingjing Li, Weitang Li, Xiaoxiao Xiao, Limin Liu, Zhendong Li, Jiajun Ren, Weihai Fang","doi":"10.1021/acs.jpclett.5c00739","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c00739","url":null,"abstract":"Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth parametrized quantum circuit (PQC) is a key difficulty. Here, we propose a multiset variational quantum dynamics algorithm (MS-VQD) tailored for nonadiabatic dynamics involving multiple electronic states. The MS-VQD employs multiple PQCs to represent the electronic–nuclear coupled wave function, with each circuit adapting to the motion of the nuclear wavepacket on a specific potential energy surface. By simulating excitation energy transfer dynamics in molecular aggregates described by the Frenkel–Holstein model, we demonstrate that the MS-VQD achieves the same accuracy as the traditional VQD while requiring significantly shallower PQCs. Notably, its advantage increases with the number of electronic states, making it suitable for simulating nonadiabatic quantum dynamics in complex molecular systems.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"17 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820145","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":"Pd-Catalyzed Selective Arylative Cascade Cyclization of 1,6-Diynes and Dibenzoxaborins for Fused Naphthalene Derivatives","authors":"Muniganti Naveen Kumar, Shivunapuram Mahesh, Jagadeesh Babu Nanubolu, Maddi Sridhar Reddy","doi":"10.1021/acs.joc.5c00034","DOIUrl":"https://doi.org/10.1021/acs.joc.5c00034","url":null,"abstract":"A palladium-catalyzed new mode of cascade arylative cyclization of 1,6-diynes is disclosed using dibenzoxaborin as an arylating agent featuring transmetalation and selective migratory insertion as the key steps. This process enables the efficient construction of polysubstituted fused naphthalene skeletons via the formation of three new C–C bonds through dual regioselectivity in both arylation as well as C–H functionalization. Some control experiments and kinetic isotope effect (KIE) studies were conducted to elucidate the reaction mechanism, and some product diversifications were achieved to showcase the synthetic potential.","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":"17 1","pages":""},"PeriodicalIF":4.354,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143813956","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":"TCT-Mediated and Water-Controlled Synthesis of Benzofuran-3(2H)-ones Bearing a Quaternary Carbon Center via a Radical Process Using Dimethyl Sulfoxide as a Dual Synthon","authors":"Qing Chen, Zhao Du, Chuanqi Liu, Xiaoqian Wang, Wantong Yue, Yilei Wang, Zhihua Peng","doi":"10.1021/acs.joc.5c00201","DOIUrl":"https://doi.org/10.1021/acs.joc.5c00201","url":null,"abstract":"An efficient and attractive method for the synthesis of valuable benzofuran-3(2<i>H</i>)-one derivatives bearing a quaternary center in one step by employing dimethyl sulfoxide (DMSO) as a dual synthon under metal-free conditions has been developed. In this reaction, DMSO activated by cyanuric chloride (TCT) provides two different units (CH₃ and SMe) in the target molecules, and the construction of the quaternary carbon center in the benzofuran-3(2<i>H</i>)-ones can be controlled by the addition of water. Furthermore, the functional group compatibility and synthetic value were demonstrated by scope evaluation and gram-scale experiments. The mechanistic studies show that the reaction may proceed via a radical process.","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":"183 1","pages":""},"PeriodicalIF":4.354,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143813958","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":"Ab Initio Insights into the Surface Passivation-Driven Moisture Resistance in CsSnI3 Perovskites","authors":"Yongjiang Li, Mingjie Shi, Weihao Qi, Ming-Hui Shang, Yapeng Zheng, Yong Xu, Jinju Zheng, Weiyou Yang","doi":"10.1021/acs.jpcc.5c01457","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c01457","url":null,"abstract":"The lead-free γ-CsSnI₃ perovskite, which is a promising photovoltaic material for efficient solar energy harvesting, suffers from two critical limitations: intrinsic phase instability and rapid degradation caused by water infiltration. To address these challenges, this study proposes a ligand engineering strategy to stabilize γ-CsSnI₃ through surface passivation. Using transition state search (TSS) calculations, we systematically investigate the effects of oriented ligands with tailored molecular lengths on water resistance. Theoretical analyses reveal that the spontaneous degradation of unpassivated CsSnI₃ arises from negative water adsorption energy (−0.547 eV), driven by dual mechanisms: (1) hydrogen bonding between water molecules and surface H/O atoms, and (2) electrostatic interactions with exposed Cs⁺/I^– ions. While short-chain ligands such as ortho-aminothiophene (2-ATP⁺) create nanoscale gaps (3.8 Å), enabling water diffusion, meta-aminoethylthiophene (3-TPE⁺) with extended molecular chains establishes a robust hydrophobic barrier, imposing a 0.299 eV (28.8 kJ/mol) diffusion energy barrier that effectively blocks water permeation. This work establishes a structure–property relationship for perovskite passivation, providing a rational design principle for developing durable lead-free photovoltaic materials.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"25 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pt 5d Density of States in Pt3Mg–N–C Catalyst Governed by Ligand Effect","authors":"Jiabin Xu, Jiatang Chen, Yun-Mui Yiu, Jun Zhong, Yining Huang, Tsun-Kong Sham","doi":"10.1021/acs.jpclett.5c00201","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c00201","url":null,"abstract":"In alloy systems, the strain and ligand effects are prevalent, but it is challenging to study the impact of either on the material structure independently. We conducted high-energy-resolution fluorescence detection (HERFD) X-ray absorption spectroscopy (XAS) and resonant X-ray emission spectroscopy (XES)/resonant inelastic X-ray scattering (RIXS) spectroscopy on a Pt₃Mg alloy-based carbon material (Pt₃Mg–N–C). By introducing a size-comparable atom, the strain effect is minimized, allowing the Pt d-density of states (d-DOS) to be primarily affected by the ligand effect. The experimental results reveal that Pt gains electrons in Pt₃Mg–N–C, exhibiting a more symmetric d-band shape and a downshift of the d-band center compared to Pt metal, which is further confirmed by density functional theory (DFT) calculations. The correlation between the Pt d-DOS and oxygen reduction reaction (ORR) activity is also discussed.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"99 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820143","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":"Solvent Effect on Bond Heterolytic Energy of Nickel Phenolate Complexes in Acetonitrile and Dimethyl Sulfoxide","authors":"Bin-Rui Mo, Jin-Dong Yang, Jin-Pei Cheng","doi":"10.1021/acs.jpclett.5c00645","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c00645","url":null,"abstract":"Solvents can profoundly influence reaction outcomes and mechanisms through the solvation of the reaction components. Here, we determined the Ni–O bond heterolytic energy [Δ<i>G</i>_het(Ni–O)] of nickel phenolates using dimethyl sulfoxide (DMSO) and acetonitrile (MeCN) as solvents. The results showed that Δ<i>G</i>_het(Ni–O) in DMSO is larger than that in MeCN. This counterintuitive thermodynamics suggests that low-polarity MeCN can stabilize ionic species, generated from Ni–O bond heterolysis, more effectively than high-polarity DMSO, challenging the conventional notion of solvent polarity effects. Further experimental and theoretical studies elucidated the origin of this unique solvent effect, which cannot be observed in Pd–O systems. This work underscores the crucial role of solvents in modulating the stability of transition metal species, which can even reverse reaction thermodynamics.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"66 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820146","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":"Large Area Monolayer Graphene Transfer in Ultra-High Vacuum","authors":"Darius Merk, Stefano Rusponi, Harald Brune","doi":"10.1021/acs.jpcc.4c08196","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08196","url":null,"abstract":"Graphene transfer methods either employ support layers that have to be removed after transfer, giving rise to impurities, or are based on delamination from bulk crystals, yielding only small flakes with various thicknesses. We present a graphene transfer method overcoming these disadvantages and working under ultrahigh vacuum. It is based on wafer bonding and uses a Teflon-supported graphene bilayer as a source. We demonstrate transfer of one graphene monolayer onto atomically clean Ir(111) and Cu(100) single-crystal surfaces over 5 × 5 mm² large areas. Auger electron spectroscopy reveals that 70–100% of a graphene monolayer is transferred and that this layer is free from chemical defects, even within the detection limit of synchrotron-based X-ray absorption spectroscopy. Raman and X-ray absorption spectroscopy evidence high structural quality of the transferred graphene, and scanning tunneling microscopy shows the same moiré structure of graphene on Ir(111) that is obtained for chemical vapor deposition on that substrate. We show the versatility of our approach by creating a graphene bilayer on Ir(111). Our method enables us to cap entire surfaces in ultrahigh vacuum with a monolayer of clean 2D material, either for sealing them from the environment or for the creation of novel 3D metamaterials by sequential epitaxial growth and graphene transfer.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"11 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Institutional barriers to vehicle-to-grid implementation in Europe","authors":"Mark W. Van Eijk ,&nbsp;Jan Anne Annema ,&nbsp;Mylène Van der Koogh ,&nbsp;Zofia Lukszo","doi":"10.1016/j.rser.2025.115653","DOIUrl":"10.1016/j.rser.2025.115653","url":null,"abstract":"<div><div>Vehicle-to-grid (V2G) could help balance and regulate the electricity grid. While research papers have focused primarily on the technological potential of V2G services and consumer adaptation, the institutional barriers obstructing the industry from implementing V2G are hardly researched. This study, therefore, explored these institutional barriers using grounded theory and stakeholder interviews. The results showed an array of barriers related to communication standard ambiguity, non-harmonised and undefined network codes, charging standard ambiguity resulting in uncertainties and financial risks, and conflicting stakeholder needs about who should control V2G operations. We conclude that large-scale adoption of V2G in Europe is hindered because it is unclear to the actors involved how to become ”V2G-ready”. This lack of clarity results in an innovation that is in a wait-and-see phase. We give practical recommendations to potentially become V2G-ready and for further research.</div></div>","PeriodicalId":418,"journal":{"name":"Renewable and Sustainable Energy Reviews","volume":"217 ","pages":"Article 115653"},"PeriodicalIF":16.3,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816460","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":"Systematic Review and Meta-analysis on the Inactivation Rate of Viruses and Bacteriophage by Solar Wavelength Radiation","authors":"Yiding Wang, Greyson Xinghan He, Fernando Sanchez-Quete, Stephanie K. Loeb","doi":"10.1021/acs.est.4c04766","DOIUrl":"https://doi.org/10.1021/acs.est.4c04766","url":null,"abstract":"Sunlight is a known biocide, and photodriven inactivation is an important avenue for controlling viruses in both natural and engineered systems. However, there remain significant unknowns regarding damage to viruses by sunlight, including the impact of wavelength and viral characteristics. Herein, a systematic review of the literature and meta-analysis was conducted to identify inactivation rate constants (<i>k</i>-values) when exposed to solar wavelengths (280–700 nm) for common human viruses and surrogates in natural and synthetic matrices. We identified 457 <i>k</i>-values, with 356 for nonenveloped viruses. Extracted rate constants were transformed into UV fluence-normalized <i>k</i>-values to isolate the most photobiologically relevant wavelengths in the solar spectrum and reported for the first time in terms of energy, rather than time, based units. Each spectral region was assessed independently, with UVB illumination reporting the highest inactivation rates, UVA contributing to inactivation both in the presence and absence of photosensitizers, and visible light demonstrating no biocidal activity. Inactivation mechanisms are reviewed identifying knowledge gaps in translating UVC mechanisms to longer wavelengths. The data compiled in this meta-analysis can be applied to inform the environmental transport of viruses, estimate solar disinfection performance in variable light conditions, or design disinfection systems based on UVA and UVB light.","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"13 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820163","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}