RSC Mechanochemistry最新文献_第3页

Smart mechanochemistry: optimizing amino acid acylation with one factor at a time, design of experiments and machine learning methods 智能机械化学：一次一个因素优化氨基酸酰化，设计实验和机器学习方法

RSC Mechanochemistry Pub Date : 2025-11-28 DOI: 10.1039/D5MR00096C

Adrien Gallego, Matthieu Lavayssiere, Xavier Bantreil, Nicolas Pétry, Julien Pinaud, Olivia Giani and Frédéric Lamaty

引用次数: 0

Mechanochemical α to β phase transition of U3O8 U3O8的机械化学α - β相变

RSC Mechanochemistry Pub Date : 2025-11-26 DOI: 10.1039/D5MR00046G

Jordan M. Roach, Tyler L. Spano and Andrew Miskowiec

{"title":"Mechanochemical α to β phase transition of U3O8","authors":"Jordan M. Roach, Tyler L. Spano and Andrew Miskowiec","doi":"10.1039/D5MR00046G","DOIUrl":"https://doi.org/10.1039/D5MR00046G","url":null,"abstract":"Recognized as the most stable phase of uranium oxide, α-U3O8 is widely used throughout the nuclear fuel cycle for safe storage and transportation. There is, however, a lack of understanding of the thermodynamic relationship between α-U3O8 and its polymorph, β-U3O8. This research contributes new knowledge regarding the kinetics and mechanism of a previously described mechanochemical phase transition between the α- and β-U3O8 polymorphs to improve the understanding of their thermodynamic relationship. In this work, tumble milling of α-U3O8 using different milling media shows an ingrowth of the β-phase over time, with an observed correlation between media density, percent conversion and lattice strain. Anisotropic peak broadening observed within collected X-ray diffraction powder patterns suggests the preservation of uranium polyhedral layered sheets throughout the milling process. Preservation of the sheets implies a shear-induced slip mechanism occurring through in-plane shifting of uranium polyhedra along lattice planes perpendicular to the polyhedral sheets.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 56-66"},"PeriodicalIF":0.0,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00046g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Biasing mechanistically distinct reaction pathways by mechanochemistry 通过机械化学偏置不同的反应途径

RSC Mechanochemistry Pub Date : 2025-11-24 DOI: 10.1039/D5MR00104H

Hao Luo, Zhongye Huang, Yongning Lai, Yongjie Jiang, Taoyong Wang and KaKing Yan

引用次数: 0

Rapid, efficient and green solid-state mechanosynthesis of palladium complexes 快速、高效、绿色钯配合物的固态机械合成

RSC Mechanochemistry Pub Date : 2025-10-31 DOI: 10.1039/D5MR00107B

Leonardo Genesin, Eleonora Aneggi, Walter Baratta, Talha Munir, Fabio Trigatti and Daniele Zuccaccia

{"title":"Rapid, efficient and green solid-state mechanosynthesis of palladium complexes","authors":"Leonardo Genesin, Eleonora Aneggi, Walter Baratta, Talha Munir, Fabio Trigatti and Daniele Zuccaccia","doi":"10.1039/D5MR00107B","DOIUrl":"https://doi.org/10.1039/D5MR00107B","url":null,"abstract":"Mechanochemistry has emerged as a powerful and environmentally benign alternative to conventional solution synthesis. In this study, we present a comprehensive investigation into the solid-state mechanochemical synthesis of a diverse library of palladium(II) complexes. This investigation utilized five commercially available Pd(II) precursors and twelve diene, N- and P-donor ligands. Systematic investigations have revealed that high-yielding and clean reactions can be achieved by tuning the milling frequency, reaction time, and metal-to-ligand stoichiometry, affording more than forty Pd(II) complexes. A comparison with conventional solution-based protocols is therefore indicated to underscore the operational simplicity and ecological advantage of the mechanochemical approach, as demonstrated by favorable green chemistry metrics such as low E-factors and high effective mass yields (EMYs). The validity of the methodology was established through gram-scale syntheses, which demonstrated high yields and reproducibility. These findings contribute a robust and generalizable synthetic strategy for accessing widely used palladium precursors, thus supporting the integration of mechanochemistry into green organometallic synthesis.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 115-130"},"PeriodicalIF":0.0,"publicationDate":"2025-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00107b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanochemical synthesis of Ba-doped BiCuSeO oxyselenides: influence of processing conditions on phase formation 机械化学合成ba掺杂BiCuSeO氧化硒化物：工艺条件对相形成的影响

RSC Mechanochemistry Pub Date : 2025-10-29 DOI: 10.1039/D5MR00056D

Aleksandra Khanina, Tatyana Sviridova, Alexandra Ivanova, Andrey Voronin and Vladimir Khovaylo

引用次数: 0

Using piezoelectric mechanochemistry for solvent-free, nonthermal defluorination of perfluoroalkyl substances (PFAS) contained in carbon-based sorbents 利用压电机械化学对含碳基吸附剂中的全氟烷基物质（PFAS）进行无溶剂、非热脱氟

RSC Mechanochemistry Pub Date : 2025-10-27 DOI: 10.1039/D5MR00111K

Andres F. Prada, Jaemin Kim, Linduo Zhao, Fangyu Li, Lee Green and John W. Scott

{"title":"Using piezoelectric mechanochemistry for solvent-free, nonthermal defluorination of perfluoroalkyl substances (PFAS) contained in carbon-based sorbents","authors":"Andres F. Prada, Jaemin Kim, Linduo Zhao, Fangyu Li, Lee Green and John W. Scott","doi":"10.1039/D5MR00111K","DOIUrl":"https://doi.org/10.1039/D5MR00111K","url":null,"abstract":"Mechanochemical methods such as ball milling offer a solvent-free and non-thermal approach for PFAS remediation, enabling not just separation but actual destruction of PFAS through defluorination. In this study, we demonstrate that effective PFAS defluorination using ball milling critically depends on the presence of a co-milling catalyst, in this case piezoelectric catalysts such as boron nitride (BN), which showed the highest performance among other tested piezoelectric materials. While BN has already proven effective for defluorination of pure PFAS compounds, PFAS in sediments, and aqueous film-forming foam (AFFF), prior studies have been limited by the small amounts of PFAS they can treat inside another medium. To overcome these limitations, we present as an alternative the coupling of BN with activated carbon as a pre-concentration medium for PFAS. By leveraging activated carbon's high sorption capacity, we were able to destroy nearly 100 times higher mass of PFOA in less than one-third of the time compared to previous studies on sediments or AFFF. These results suggest that the design of larger-scale ball milling systems for PFAS destruction should incorporate the use of high-capacity sorbents to concentrate contaminants, thus destroying higher amounts more effectively. While in the case of activated carbon the chances of reusing it after milling are minimal, it could be safely disposed of without the risk of releasing PFAS back into the environment.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 92-99"},"PeriodicalIF":0.0,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00111k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Moving mechanochemistry forward: mechanochemical polymer synthesis and recycling 推动机械化学向前发展：机械化学聚合物合成与回收

RSC Mechanochemistry Pub Date : 2025-10-21 DOI: 10.1039/D5MR90029H

Jeung Gon Kim

引用次数: 0

A classical potential-based framework for modeling mechanochemical reactivity via molecular distortion: demonstration for a Diels–Alder reaction 通过分子畸变对机械化学反应性进行建模的经典基于势的框架：Diels-Alder反应的演示

RSC Mechanochemistry Pub Date : 2025-10-20 DOI: 10.1039/D5MR00099H

Sourabh Kumar, Robert W. Carpick and Ashlie Martini

{"title":"A classical potential-based framework for modeling mechanochemical reactivity via molecular distortion: demonstration for a Diels–Alder reaction","authors":"Sourabh Kumar, Robert W. Carpick and Ashlie Martini","doi":"10.1039/D5MR00099H","DOIUrl":"https://doi.org/10.1039/D5MR00099H","url":null,"abstract":"Mechanochemical reactions are increasingly studied using molecular dynamics simulations to understand mechanically activated chemical transformations. However, accurately capturing reactivity under mechanochemical conditions using classical potentials remains a challenge because standard models inhibit force-induced distortion of reactant species. In this study, we used the REACTER protocol, a method for simulating reactive events via dynamic bond changes, with a classical potential modified to allow the molecular distortion observed in first-principles calculations of a 4 + 2 Diels–Alder cycloaddition reaction. The approach was used to simulate the reaction in non-mechanochemical conditions with a solvent and no external stress, as well as in mechanochemical conditions. Mechanochemical simulations were run at hydrostatic stresses of 0.1 MPa and 2.5 GPa, both with and without shear applied, to investigate how the stress state influences reactivity. Relative to the non-mechanochemical reference case, hydrostatic stress and shear stress increased reaction yield. This increase was due to molecular distortion, the primary mechanism by which mechanical force activates chemical reactions, that could only be modeled using the modified classical potential. However, some of the increase in reaction yield was attributable to secondary mechanochemical activation mechanisms. Specifically, hydrostatic stress decreased the distance between reactants and shear stress facilitated alignment of reactants in the direction of imposed shear. This work provides new insight into how the stress state affects mechanochemical reaction mechanisms and establishes a generally applicable framework for improving classical potential-based simulations for organic reactions.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 2","pages":" 224-234"},"PeriodicalIF":0.0,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00099h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147375140","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Vortex-fluidic-mediated phase separation of polyethylene glycol and aqueous potassium phosphate characterised by real-time neutron imaging and scattering 用实时中子成像和散射表征聚乙二醇和磷酸钾水溶液的涡流介质相分离

RSC Mechanochemistry Pub Date : 2025-10-20 DOI: 10.1039/D5MR00093A

Xuan Luo, Ahmed H. M. Al-Antaki, Andrew E. Whitten, Filomena Salvemini, Evgenia Leivadarou, Wei Zhang, Harshita Kumari and Colin L. Raston

{"title":"Vortex-fluidic-mediated phase separation of polyethylene glycol and aqueous potassium phosphate characterised by real-time neutron imaging and scattering","authors":"Xuan Luo, Ahmed H. M. Al-Antaki, Andrew E. Whitten, Filomena Salvemini, Evgenia Leivadarou, Wei Zhang, Harshita Kumari and Colin L. Raston","doi":"10.1039/D5MR00093A","DOIUrl":"https://doi.org/10.1039/D5MR00093A","url":null,"abstract":"The phase separation of polyethylene glycol (PEG) and aqueous potassium phosphate is slow under conventional batch processing. Herein, we investigate the instantaneous phase separation of this system through thin film shearing in a vortex fluid device (VFD), monitored in real time using in situ small-angle neutron scattering (SANS) and neutron imaging. The SANS data for the aqueous two-phase system (ATPS) are best fitted with the Debye model, indicating that PEG molecules adopt a Gaussian coil structure under shear in the presence of potassium phosphate. Notably, when mixed in the VFD, the radius of gyration (Rg) of PEG molecules differed from that observed under diffusion-controlled conditions in a stationary cuvette. Shearing in the presence of potassium phosphate further altered the Gaussian coil structure of PEG, as indicated by a decrease in Rg. Real-time monitoring of PEG structural changes in both monophasic and biphasic systems has thus been established. This approach is important for understanding fluid regimes and their applications in biphasic purification and beyond.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 100-105"},"PeriodicalIF":0.0,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00093a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Helical-structure transition and color changes in aromatic polyacetylenes under mechanochemical conditions: effect of the additive-alcohol chain length 机械化学条件下芳香族聚乙炔螺旋结构转变和颜色变化：添加剂-醇链长度的影响

RSC Mechanochemistry Pub Date : 2025-10-09 DOI: 10.1039/D5MR00102A

Haruki Ikushima and Yasuteru Mawatari

{"title":"Helical-structure transition and color changes in aromatic polyacetylenes under mechanochemical conditions: effect of the additive-alcohol chain length","authors":"Haruki Ikushima and Yasuteru Mawatari","doi":"10.1039/D5MR00102A","DOIUrl":"https://doi.org/10.1039/D5MR00102A","url":null,"abstract":"This study investigates the control of higher-order polymer structures through mechanochemical (MC) synthesis, focusing on poly(2-ethynylnaphthalene) (P2EN) as a model helical poly(arylacetylene). The products of MC synthesis using linear alcohols (C1–C22) as additives were compared with those of conventional solution synthesis using these alcohols as solvents. Interestingly, the polymer color, which depends on helical conformation, is directly influenced by the carbon-chain length of the alcohol additive in MC synthesis. Short-chain alcohols produce yellow P2EN with extended helices (the cis-transoid structure), whereas long-chain alcohols yield red P2EN with contracted helices (the cis-cisoid structure). This structure-dependent color variation is exclusive to MC synthesis; solution polymerization consistently produces yellow P2EN with extended helices, regardless of the alcohol used. The results of this study suggest that under MC conditions, localized heat and pressure facilitate transitions from metastable cis-transoid to stable cis-cisoid conformations through specific high-affinity polymer/additive interactions. Thus, MC synthesis with appropriate additives can direct the synthesis of polymers with thermodynamically stable higher-order structures. The proposed approach offers an environmentally friendly method for controlling the conformation (and material properties) of polymers, potentially enabling the green industrial production of functional polymer materials.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 38-45"},"PeriodicalIF":0.0,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00102a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0