RSC Mechanochemistry最新文献_第5页

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

Solvent-free mechanochemical conversion of CO2 into mesoporous SiC: a green route to high-performance catalysts 二氧化碳无溶剂机械化学转化为介孔SiC：高性能催化剂的绿色途径

RSC Mechanochemistry Pub Date : 2025-10-08 DOI: 10.1039/D5MR00091B

Hae In Lee, Myung Won Seo, Dong Hyun Kim, Hyuk Choi, Ju Hyeok Lee, Mi Yoo, Min-Jae Kim, Yong-Sik Ok, Siddheshwar Dadarao Raut, Dong Hyun Lee, Hyun You Kim, Kyubock Lee and Won-Chul Cho

{"title":"Solvent-free mechanochemical conversion of CO2 into mesoporous SiC: a green route to high-performance catalysts","authors":"Hae In Lee, Myung Won Seo, Dong Hyun Kim, Hyuk Choi, Ju Hyeok Lee, Mi Yoo, Min-Jae Kim, Yong-Sik Ok, Siddheshwar Dadarao Raut, Dong Hyun Lee, Hyun You Kim, Kyubock Lee and Won-Chul Cho","doi":"10.1039/D5MR00091B","DOIUrl":"https://doi.org/10.1039/D5MR00091B","url":null,"abstract":"Silicon carbide (SiC) is a critical material across structural, electronic, and catalytic applications; however, its conventional synthesis via the Acheson process is highly energy-intensive, operating at 2200–2400 °C with low carbon efficiency. Herein, we report a novel, solvent-free mechanochemical synthesis of mesoporous SiC using CO2 as a sustainable carbon feedstock and SiO2/Mg as earth-abundant precursors. Through a two-step ball-milling process, SiO2 is first reduced by Mg to form Mg2Si, which then spontaneously reacts with CO2 to form SiC and MgO, achieving a high CO2 conversion efficiency of 84% at only 10% of the energy cost of conventional methods. Density functional theory (DFT) calculations confirm the thermodynamic feasibility of CO2 activation on Mg2Si. The produced mesoporous SiC exhibited excellent durability and served as a highly stable support for Ni catalysts in dry reforming of methane (CH4 + CO2 → H2 + CO), maintaining performance over 100 hours with minimal coke formation. This work introduces a green, scalable route for synthesizing high-value SiC, integrating CO2 utilization and catalyst development under the principles of green chemistry.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 76-82"},"PeriodicalIF":0.0,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00091b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950621","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

Benzyne formations and reactions with amines under solvent-free conditions in a mixer mill 混合器中无溶剂条件下苯的形成和与胺的反应

RSC Mechanochemistry Pub Date : 2025-10-08 DOI: 10.1039/D5MR00109A

Ganesh Vijay Raskar, Dipankar Roy and Carsten Bolm

引用次数: 0

Mechanochemical activation and sodium intercalation in the NaTi2(PO4)3 NASICON structure NaTi2(PO4)3 NASICON结构的机械化学活化和钠嵌入

RSC Mechanochemistry Pub Date : 2025-10-02 DOI: 10.1039/D5MR00090D

Tobias Benjamin Straub, Elias C. J. Gießelmann and Guido Kickelbick

{"title":"Mechanochemical activation and sodium intercalation in the NaTi2(PO4)3 NASICON structure","authors":"Tobias Benjamin Straub, Elias C. J. Gießelmann and Guido Kickelbick","doi":"10.1039/D5MR00090D","DOIUrl":"https://doi.org/10.1039/D5MR00090D","url":null,"abstract":"NaTi2(PO4)3, a NASICON-type sodium titanium phosphate (NTP), is a promising candidate for sodium-ion energy storage due to its robust structural and electrochemical properties. This study explores the impact of mechanochemical activation (MCA) on NTP synthesized via high-temperature methods, with a focus on sodium intercalation behaviour under various milling conditions. Sodiation experiments were performed in suspension using different sodium sources and the resulting structural and compositional changes after activation and the mean sodium content (〈x〉 defined as the average number of sodium ions per formula unit in NaxTi2(PO4)3) were determined by powder X-ray diffraction (PXRD) combined with Rietveld refinement as well as scanning electron microscopy (SEM), physisorption isotherm measurements, inductively coupled plasma mass spectrometry (ICP-MS), Raman spectroscopy and solid-state NMR. While MCA did not induce a phase transformation, extended milling times led to reduced crystallite sizes and increased structural disorder. The extent of sodium incorporation was strongly influenced by both the milling duration and the chemical nature of the sodium source, particularly its ability to reduce titanium. The highest sodium content of 3.5 approaching the theoretical maximum of 4.0 (Na4Ti2(PO4)3) was achieved using sodium naphthalene as the sodiation reagent.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 6","pages":" 813-825"},"PeriodicalIF":0.0,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/mr/d5mr00090d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145374765","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

Scratching beneath the surface: catalyst evolution and reusability in the direct mechanocatalytic Sonogashira reaction 表面下的划痕：直接机械催化Sonogashira反应中的催化剂演变和可重用性

RSC Mechanochemistry Pub Date : 2025-09-30 DOI: 10.1039/D5MR00060B

Sheeniza Shah, Mennatullah M. Mokhtar, Thinh Tran, Kathleen Floyd, Lizette Mella, Tim Dao, Alexandria Garza, James Batteas and James Mack

{"title":"Scratching beneath the surface: catalyst evolution and reusability in the direct mechanocatalytic Sonogashira reaction","authors":"Sheeniza Shah, Mennatullah M. Mokhtar, Thinh Tran, Kathleen Floyd, Lizette Mella, Tim Dao, Alexandria Garza, James Batteas and James Mack","doi":"10.1039/D5MR00060B","DOIUrl":"https://doi.org/10.1039/D5MR00060B","url":null,"abstract":"We present a solvent-free Sonogashira coupling of various para-substituted aryl halides with terminal alkyne using a palladium catalyst and copper (0) co-catalyst under mechanochemical conditions. This study investigates the critical components required for C–C bond formation and explores the in situ generation of an active catalyst from individual precursors traditionally used in solution-phase chemistry. We demonstrate the role of palladium [Pd (0)] in different metal forms (powder and foil) within a copper milling jar, highlighting the importance of thermal activation and ligand presence in generating a reactive catalytic species. Notably, Pd was found to embed into the copper surface, enabling multiple reaction cycles without additional Pd, as confirmed by surface analysis. Furthermore, thermal control of the reaction allows for chemoselective activation of one halide over another. Our findings provide insights into the development of catalytic systems during mechanochemical reactions from individual components, offering a cost-effective and sustainable approach to solvent-free organic transformations. This study underscores the potential of mechanochemical methods for designing reusable catalytic systems with enhanced efficiency and selectivity.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 46-55"},"PeriodicalIF":0.0,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00060b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950618","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 reduction of nickel oxide with continuous hydrogen flow 连续氢流对氧化镍的机械化学还原

RSC Mechanochemistry Pub Date : 2025-09-26 DOI: 10.1039/D5MR00089K

Jikai Ye, Gang Liu, Christian H. Liebscher and Michael Felderhoff

{"title":"Mechanochemical reduction of nickel oxide with continuous hydrogen flow","authors":"Jikai Ye, Gang Liu, Christian H. Liebscher and Michael Felderhoff","doi":"10.1039/D5MR00089K","DOIUrl":"https://doi.org/10.1039/D5MR00089K","url":null,"abstract":"Metal oxides reduction is one of the most important steps in metal production, where hydrogen-based metallurgy would significantly reduce greenhouse gas emissions from this emission-intensive process. By using mechanical energy, mechanochemistry enables the reduction of metal oxides at lower temperatures or even room temperature, which could significantly reduce energy loss due to heat dissipation in metal production at high temperatures. However, increased water partial pressure from hydrogen-based reduction leads to limited reaction rates. Herein, we demonstrate a mechanochemical method for the reduction of nickel oxide, adopting a ball milling system under continuous hydrogen flow. Nickel oxide can be mechanochemically reduced at room temperature or with mild heating (100 °C) for faster water removal. 88 wt% of nickel could be reduced after 10 h of milling. Efficient mechanochemical reduction benefits from the generation of abundant oxygen vacancies, increased surface area, continuously renewed particle surface, and constant removal of moisture. Compared to traditional metal oxide reduction methods, hydrogen-based mechanochemical reduction offers a low-temperature metallurgical pathway with no direct carbon emissions.","PeriodicalId":101140,"journal":{"name":"RSC Mechanochemistry","volume":" 1","pages":" 67-75"},"PeriodicalIF":0.0,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/mr/d5mr00089k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950620","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