Sustainable Chemistry and Pharmacy最新文献

{"title":"Application of data-driven machine learning in performance prediction and multi-objective optimization of green sustainable steam-cured concrete","authors":"Jiarui Gu ,&nbsp;Zengqi Zhang ,&nbsp;Xiaoming Liu ,&nbsp;Bin Chang ,&nbsp;Tianqi Zhao","doi":"10.1016/j.scp.2026.102336","DOIUrl":"10.1016/j.scp.2026.102336","url":null,"abstract":"<div><div>Assembled buildings are now broadly used in the construction industry because of their rapid construction speed and low environmental pollution. In this study, four machine learning model-SVM, RF, XGBoost and CNN-were used to predict the strength of the steam-cured concrete. The results demonstrated that the XGBoost model can better predict the strength, and the R² and MSE can reach 0.954 and 18.03, respectively. Meanwhile, the importance of steam curing process parameters and the effects on steam-cured concrete properties were investigated via utilizing SHAP analysis and partial dependence analysis. The importance of steam curing parameters in order of priority is as follows: steam curing time, heating rate, steam temperature, pre-curing time, cooling rate, and pre-curing temperature. In the early period (0–7 d), a heating rate of 25 °C/h and a steaming temperature greater than 60 °C had a positive effect on the strength. In the later period (more than 28 d), the pre-curing time had a negative impact on the strength when it was longer than 2 h. Additionally, this study employs the NSGA-III to perform multi-objective optimization of strength, carbon emissions, and cost for steam-cured concrete. At 3 d, the optimal steam curing process parameters were: pre-curing temperature 30 °C, pre-curing time 3.94 h, steaming temperature 50 °C and steam curing time 4 h. At 28 d, the optimal steam curing process parameters were: pre-curing temperature 30 °C, pre-curing time 1.17 h, steaming temperature 45 °C and steam curing time 4 h. This study proposes an approach for enabling intelligent design and low-carbon sustainable production of steam-cured concrete.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"50 ","pages":"Article 102336"},"PeriodicalIF":5.8,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146039567","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":"Engineering sustainable compost synthesis via divergent mechanistic pathways of plant- and animal-derived biochars for nitrogen valorization","authors":"Meihua Zhao ,&nbsp;Xiasong Zhou ,&nbsp;Weijia Cai ,&nbsp;François Nkinahamira","doi":"10.1016/j.scp.2026.102335","DOIUrl":"10.1016/j.scp.2026.102335","url":null,"abstract":"<div><div>Nitrogen (N) volatilization during sewage sludge composting undermines both agronomic value and environmental sustainability by driving NH₃ emissions and nutrient loss. This study demonstrates that biochar feedstock selection, plant-derived (PBC) versus animal-derived (ABC), governs N retention through two quantitatively distinct, enzyme-regulated pathways. PBC acted as a biological stabilizer by suppressing early urease activity (10.23 vs. 23.35 g/kg·24 h in CK) and sustaining high protease activity throughout the thermophilic phase; it also moderated ammonification, minimized NH₄⁺-N accumulation, and achieved the lowest total N loss (13.49 %). This conservative pathway favored the buildup of recalcitrant humin, supporting long-term carbon sequestration. In contrast, ABC functioned as a biological accelerator. Its alkaline, high-surface-area matrix stimulated rapid early enzymatic turnover, with high urease (19.04 g/kg·24 h) combined with an early decline in protease activity, driving a mineralize-then-immobilize mechanism. This resulted in the highest increase in soluble organic nitrogen (+62.36 %) and enhanced fulvic acid formation, improving nutrient bioavailability. These findings establish a sustainable chemistry framework in which biochar feedstock can be rationally selected to engineer compost functionality with PBC for environmentally conservative, carbon-retentive amendments, and ABC for high-fertility, rapid-release organic fertilizers.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"50 ","pages":"Article 102335"},"PeriodicalIF":5.8,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146039566","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":"Performance enhancement of alkali-activated slag via in situ CO2 mineralization","authors":"Gao Rui ,&nbsp;Xu Bingqi ,&nbsp;Gao Weichen ,&nbsp;Jiang Ping ,&nbsp;Zhang Shiyu ,&nbsp;Cui Kai ,&nbsp;Zhao Yingliang","doi":"10.1016/j.scp.2026.102332","DOIUrl":"10.1016/j.scp.2026.102332","url":null,"abstract":"<div><div>Alkali-activated slag (AAS) binders activated solely by sodium hydroxide often exhibit poor performance, requiring additional sodium silicate, which increases both cost and environmental impact. To overcome these limitations, in this study, a novel CO₂-assisted activation (CAA) strategy, integrating CO₂ mineralization with mechanical activation, is proposed to enhance the performance of AAS binders. Reaction kinetic modeling revealed that the slightly lower reaction order observed in the CAA-treated AAS system, reflects a suppression of diffusion-controlled hydration, which in turn prolonged the nucleation-growth stage and enabled a uniform hydration pathway. Structural analysis suggests enhanced silicate polymerization in CAA-treated AAS samples, as evidenced by increased Q²(1Al) content, mean chain length, and polymerization degree from ²⁹Si NMR. These gel-level refinements resulted in a denser and more cohesive matrix, contributing to improved mechanical performance. Specifically, the optimized system exhibited a 68.0 % increase in 1-day compressive strength and a 45.6 % enhancement at 28 days, along with reduced porosity and higher micromechanical stiffness. The synergy between CO₂ and the mechanical activation in CAA process suggests that CO₂ acts as a field-enhancing agent, modifying the physicochemical environment and promoting nucleation processes. Overall, this work demonstrates that CAA offers a dual-function strategy—both chemical and environmental—for designing high-performance, low-carbon AAS systems.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"50 ","pages":"Article 102332"},"PeriodicalIF":5.8,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146039565","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":"Interfacial Ni/Pr3+-Ov-V3+ sites over PrVO3 perovskite type promote resistance to coking and oxidation via auto-thermal reforming of acetic acid for H2 production","authors":"Dan Wu ,&nbsp;Ying Su ,&nbsp;Yali Tan ,&nbsp;Mao Gan ,&nbsp;Jinbo Liu ,&nbsp;Wenjing Sun ,&nbsp;Lihong Huang","doi":"10.1016/j.scp.2026.102331","DOIUrl":"10.1016/j.scp.2026.102331","url":null,"abstract":"<div><div>Hydrogen is a clean energy carrier, and auto-thermal reforming (ATR) of acetic acid (HAc) is an effective route for hydrogen production by nickel-based catalysts, but deactivation by carbon deposition and oxidation is still a concern. With rare earth element of praseodymium, Ni-Pr-V-O catalysts with phases of Pr₂O₃ or PrVO₃ were synthesized by Pechini process and tested in ATR to tackle this issue. Characterization results showed that the PrVO₃ perovskite structure was successfully synthesized after reduction and the strong nickel-support interaction efficiently suppressed migration of Ni⁰; More importantly, the Ni/Pr³⁺-O_v-V³⁺ interface sites facilitated transfer of oxygen species (O∗) and accelerated oxidation of coking precursor (C∗); Meanwhile, the electron transfer from the Pr³⁺-O_v-V³⁺ sites enriched electron density around Ni⁰, improving the anti-oxidation capacity of the catalyst. The optimized catalyst NPV30 presented high stability and activity, achieving a hydrogen yield of 2.78 mol-H₂/mol-HAc at 700 °C (feeding gas with molar ratio of HAc/H₂O/O₂/N₂ = 1/4/0.28/3 and GHSV = 25,000 mL·g_cat⁻¹ h⁻¹), which was close to the thermodynamic equilibrium value of 2.73 mol-H₂/mol-HAc. XPS and TG analyses revealed that the post-reaction NPV30 catalyst retained a high metal content of Ni⁰ at 50.5 % without any weight loss peak, demonstrating exceptional oxidation resistance and anti-coking performance.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"50 ","pages":"Article 102331"},"PeriodicalIF":5.8,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146039569","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":"Sustainable grouting materials derived entirely from solid wastes: An integrated analysis of performance, micro-mechanisms, and environmental benefits","authors":"Huairui Luo ,&nbsp;Fenglei Han ,&nbsp;Zonghan Liu ,&nbsp;Ainiwaera Fuerhaiti ,&nbsp;Shuo Wang ,&nbsp;Ke Xu","doi":"10.1016/j.scp.2026.102322","DOIUrl":"10.1016/j.scp.2026.102322","url":null,"abstract":"<div><div>Commercial alkali activators used in the production of alkali-activated grouting materials can account for over 50 % of carbon emissions (e-CO₂). Consequently, to address this environmental burden, a framework for a five-component solid waste grouting material based on the synergistic activation of red mud (RM) and calcium carbide slag (CS) was proposed. The impacts of RM-CS dosage and the water-to-binder (w/b) ratio on the workability and mechanical properties of the material were systematically investigated. The synergistic activation mechanism of RM-CS was elucidated by microscopic characterization techniques, and the environmental impact of fully solid waste-based grouting materials was also evaluated. The results indicated that an optimal RM-CS dosage of 15 % effectively balanced early-age strength development with long-term performance, while mitigating the adverse effects of the w/b ratio on the stone rate and setting time. The fully solid waste-based grouting material developed a dense microstructure composed of C-(A)-S-H/N-A-S-H gels and hydrotalcite, with the proportion of harmful pores measuring less than 26 %. The e-CO₂ of the RC10W65 was only 13 % of that associated with the NGW65. Additionally, its cost was reduced by 53 %, and the heavy metal leaching concentrations met safety standards. Compared to existing grouting materials, the novel eco-friendly grouting material exhibited superior comprehensive performance. These results demonstrate the considerable potential of the fully solid waste-based grouting material as a sustainable alternative for construction applications, contributing to carbon mitigation and waste valorization.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"50 ","pages":"Article 102322"},"PeriodicalIF":5.8,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145986752","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":"Multifunctional bio-composite hydrogels: PolyAMPs-tuned hydroxyapatite-PVA/gelatin systems development and characterization","authors":"Anum Ayub Awan ,&nbsp;Waheed Miran ,&nbsp;Muhammad Bilal Khan Niazi ,&nbsp;Zakir Hussain ,&nbsp;Aqeel Afzal ,&nbsp;Usman Liaqat","doi":"10.1016/j.scp.2026.102316","DOIUrl":"10.1016/j.scp.2026.102316","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Nanostructured biomaterials exhibit phenomenal functions that can be used in biomedical applications. Hydrogels, while biocompatible, often lack the desired mechanical strength. However, incorporating nanomaterials into a three-dimensional polymeric network significantly improved their mechanical and thermal properties, making them suitable for bioengineering applications. This study distinguishes itself by demonstrating a distinct structure-property relationship in which the systematic optimization of a poly(2-acrylamido-2-methyl-1-propanesulfonic acid) (PolyAMPS or PAMPS) and hydroxyapatitereinforced triple-network polymer system. It contributes in enhancing the functional properties within the hydrogel architecture, revealing how polymer composition and bioceramic content collectively govern a non-conventional mechanism driven by polymer-ceramic interactions. In this study, a composite design was used to optimize the effect of the conductive material PAMPS on the mechanical strength of the polyvinyl alcohol (PVA)/Gelatin blend. The hydroxyapatite-modified triple-network nanocomposite hydrogel films (HA-TNNCH) were prepared by solution casting. The triple-network hydrogel (TNH), comprising PAMPS/PVA/Gelatin, demonstrated superior mechanical strength (71.34 MPa) at an optimized formulation of PAMPS (4 v/v%): PVA (7 w/v%): gelatin (3 w/v%). The incorporation of PAMPS introduces strong ionic interactions and physical crosslinking within TN architecture. Multiple HA concentrations (0.025 g, 0.050 g, 0.10 g, and 0.150 g) were tested to assess the effect on the physicochemical properties of the optimized TNH. A 0.10 g loading of HA NPs into the TNH increased the tensile strength of the HA-modified TNNCH films from 71.34 MPa (TNH) to 77.4 MPa. The independent variables, like polymer and nanoparticle concentrations, affect dependent variables, including swelling properties at various pH levels. However, HA NPs also shifted the contact angle to a slightly higher hydrophilic value (55.62°) upon incorporation of 0.025 g of HA compared to pristine TNH. The nanocomposite hydrogel exhibited an optimal water-holding capacity (SR = 267.3 %) at pH 9.0, compared to the pristine TNH. Increased swelling ratio upon HA reinforcement led to greater free volume and increased water affinity within the TNH. The prepared hydrogel and its nanocomposites were characterized using different analytical techniques. X-ray Diffraction confirmed the presence of crystalline HA phases within the hydrogel composite. Fourier Transform Infrared Spectroscopy confirmed the characteristic functionality of the nanocomposite hydrogel. Scanning Electron Microscopy revealed the porosity and successful incorporation of HA nanoparticles into TNH. The successful formation of TNH and HA-TNNCH was supported by mechanical testing using a Universal Testing Machine, which indicated crosslinking and load transfer. The reported nanocomposite hydrogel is a potential biomaterial for bone regen","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"49 ","pages":"Article 102316"},"PeriodicalIF":5.8,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976854","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":"Editorial: New trends and opportunities in Green Chemistry (Special issue in memory of Prof. Pietro Tundo)","authors":"Fabio Aricò ,&nbsp;Giacomo Trapasso ,&nbsp;Francesco Trotta","doi":"10.1016/j.scp.2026.102314","DOIUrl":"10.1016/j.scp.2026.102314","url":null,"abstract":"","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"49 ","pages":"Article 102314"},"PeriodicalIF":5.8,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146037574","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":"Recyclable Brønsted-Lewis acidic ionic liquids enable high-yield biomass valorization to platform chemicals in aqueous biphasic systems","authors":"Winifred D. Anyomih ,&nbsp;James Darkwa ,&nbsp;Paseka T. Moshapo ,&nbsp;Gift Mehlana ,&nbsp;Banothile C.E. Makhubela","doi":"10.1016/j.scp.2026.102315","DOIUrl":"10.1016/j.scp.2026.102315","url":null,"abstract":"<div><div>Multiple product formation in biorefineries maximizes biomass valorization, resource efficiency, process integration, and flexibility in adapting to fuels, chemicals, and materials demand. We report a Brønsted acidic (BAIL) and Brønsted-Lewis acidic ionic liquids (BLAILs) that promote tandem biphasic extraction-conversion-separation of levulinic acid (LA), 5-hydroxymethylfurfural (HMF) and furfural (FFR) from (hemi)cellulose in corn cobs and giant cane biomass. Reacting 1-benzyl-1H-imidazole and 1,4-butane sultone, afforded 1-benzyl-3-(4-sulfonatobutyl)imidazolium (zwitterion <strong>1</strong>). This was followed by protonation of zwitterion <strong>1</strong>, leading to 1-benzyl-3-(4-sulfobutyl)-1H-imidazole-3-ium (BAIL <strong>2</strong>), which was treated, separately, with FeCl₃, ZnCl₂, SnCl₂, and NiCl₂ to give BLAILs (<strong>3a</strong>-<strong>d</strong>) with larger anions (FeCl₄^−, ZnCl₃⁻, SnCl₃⁻, and NiCl₃⁻). These IL catalysts mediated raw biomass conversion <em>via</em> extraction-hydrolysis-dehydration and separation of FFR, LA and HMF. Under optimized conditions, BAIL (<strong>2</strong>) achieved 91 % FFR yield, while the BLAIL, incorporating FeCl₄⁻, yielded 95 % FFR. The sequence of the BLAILs’ catalytic activity, which corresponded to their Lewis acidities, was FeCl₄⁻ &gt; SnCl₃⁻ &gt; ZnCl₃⁻ &gt; NiCl₃. Post-reaction solid residues characterized using SEM, PXRD, and FT-IR, revealed significant structural changes in biomass, including increased crystallinity, attributed to type I microcrystalline cellulose. This work establishes an efficient, high-yielding, and selective method for converting and separating FFR, HMF, LA, and pure microcrystalline cellulose from biomass using recyclable, earth-abundant metal-based ILs.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"49 ","pages":"Article 102315"},"PeriodicalIF":5.8,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976852","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":"Synthesis of quercetin-based metal complex for one-pot staining and functionalizing of silk towards strengthened color depth and fastness","authors":"Miaoyan Li,&nbsp;Xue Zhang,&nbsp;Xin Zhang,&nbsp;Yuyang Zhou,&nbsp;Xiangrong Wang","doi":"10.1016/j.scp.2026.102313","DOIUrl":"10.1016/j.scp.2026.102313","url":null,"abstract":"<div><div>To simplify the conventional two-step natural mordant dyeing process, and promote the color strength and fastness, two quercetin-based complexes, quercetin-Al³⁺ (Q-Al) and quercetin-Fe²⁺ (Q-Fe) dyes are prepared through the optimization of coordination reaction. The structures of complex dyes are characterized by thin-layer chromatography analysis, Fourier-Transform Infrared, Raman, and UV–Vis absorption spectroscopies, and elemental mapping and analysis, and their dyeing performance on silk fabrics are subsequently explored and optimized. The results indicate that the optimal preparation process for the quercetin-metal complex dyes is confirmed by using 1 M ratio of n(Q)∶n(M) = 2∶1 at pH 5, under stirring at 50 °C for 60 min. The silk fabrics dyed with quercetin shows a low <em>K/S</em> value of 1.78, which is significantly increased to 6.6 and 14.4 when dyed with the complex dyes Q-Al and Q-Fe respectively, through the same dyeing process. The silk fabrics dyed with complex dyes upgrade both washing and light fastness by two grades compared with the quercetin, accompanied with excellent UV protective function. In general, the strategy for developing complex dyes and their application on silk paves a new way for promoting the dyeing performance of natural dyes, especially addressing their critical issues in the light and wash fastness on textile. The research achievements and experience in study is also transferable to the fields such as biocompatible coatings, green catalysts, and bio-based functional materials.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"49 ","pages":"Article 102313"},"PeriodicalIF":5.8,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976900","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":"Impact of CO2 solubility in brine on shale CO2 uptake capacity: Experimental and molecular insights into CO2 trapping efficiency","authors":"Faizan Ali ,&nbsp;Berihun Mamo Negash ,&nbsp;Zaheer Hussain Zardari ,&nbsp;Numair Ahmed Siddiqui","doi":"10.1016/j.scp.2026.102317","DOIUrl":"10.1016/j.scp.2026.102317","url":null,"abstract":"<div><div>CO₂ retention in saline aquifers primarily depends on the structural trapping by the shale caprock. While CO₂ uptake capacity strongly influences the effectiveness of this trapping mechanism, the effect of CO₂ dissolution in water on shale CO₂ uptake behavior has not been adequately explored. CO₂ dissolution generates acidic conditions that can alter shale surface properties and, consequently, its CO₂ uptake capacity. In this study, CO₂ adsorption on carbonate-rich Marcellus shale under acidic conditions was evaluated using volumetric adsorption experiments. Grand Canonical Monte Carlo (GCMC) simulations were subsequently conducted to investigate the uptake behavior of CO₂ onto illite, a dominant clay mineral in shale, under different storage conditions with particular emphasis on acidic environments. Additionally, the effects of acidic conditions on the adsorption process were further explored on two surfaces, including a shale model constructed from quartz, illite, and kerogen as well as a calcite surface representing the carbonate-rich rock. Experimental results reveal that acidic brine treatment (pH = 3) increased CO₂ uptake in carbonate-rich Marcellus shale from 1.405 to 3.697 mmol/g at 5.92 MPa and 333 K. Similarly, GCMC results demonstrate that acidic environments increased the adsorption of CO₂ on illite, calcite, and shale surfaces. For example, shale CO₂ uptake capacity increases from 3.685 to 5.001 mmol/g at 6.68 MPa and 333 K when exposed to an acidic environment. CO₂ adsorption was further enhanced by larger pore widths, higher surface hydroxylation, and lower temperatures. These observations suggest that acidic conditions favor CO₂ adsorption on illite- and carbonate-rich shales. Overall, this study offers valuable implications for the design of safe and effective carbon sequestration strategies.</div></div>","PeriodicalId":22138,"journal":{"name":"Sustainable Chemistry and Pharmacy","volume":"49 ","pages":"Article 102317"},"PeriodicalIF":5.8,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976853","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}