ACS Omega最新文献

{"title":"ZIF-8 and Its Derivative Adsorbents for Heavy Metal Removal in Water: A Review","authors":"Qiaoling Zhou,&nbsp;, ,&nbsp;Tian Yu,&nbsp;, ,&nbsp;Rongkang Yang,&nbsp;, ,&nbsp;Xin Guo,&nbsp;, and ,&nbsp;Yao Chen*,&nbsp;","doi":"10.1021/acsomega.5c05692","DOIUrl":"https://doi.org/10.1021/acsomega.5c05692","url":null,"abstract":"<p >Zeolite imidazolium framework-8 (ZIF-8) is a typical MOF material, which has the advantages of high specific surface area, high crystallinity and polymetallic sites, and strong thermal and chemical stability. The excellent adsorption properties of ZIF-8 are also utilized to synthesize new adsorbent materials to enhance their adsorption performance, reducing production cost and improving recyclability. Considering the high feasibility and wide application of ZIF-8 and the composites adducted with ZIF-8 for heavy metal ion removal in aqueous solutions, this paper focuses on the specific synthesization, application, and development of ZIF-8 and its derivatives, as well as the key removal mechanism for heavy metal adsorption. This paper provides a better understanding and new ideas for effective preparation of ZIF-8 and ZIF-8-aided adsorbents and their successful utilization in heavy metal wastewater purification.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47790–47801"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05692","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NMR Analysis and Assignment of a Biosynthesis Gene Cluster for Trichokonins VI and VIII, Antiplasmodial Large Peptaibols Produced by a Trichoderma sp. Fungus","authors":"Ariane F. Bertonha,&nbsp;, ,&nbsp;David E. Williams,&nbsp;, ,&nbsp;Karen J. Nicacio,&nbsp;, ,&nbsp;Marcelo R. de Amorim*,&nbsp;, ,&nbsp;Sydney M. Schoellhorn*,&nbsp;, ,&nbsp;Anna Caroline C. Aguiar,&nbsp;, ,&nbsp;Talita Alvarenga Valdes,&nbsp;, ,&nbsp;Giovana Rossi Mendes,&nbsp;, ,&nbsp;Igor M. R. Moura,&nbsp;, ,&nbsp;Lamonielli F. Michaliski,&nbsp;, ,&nbsp;Matheus Gotha,&nbsp;, ,&nbsp;Caue A. W. Zuccarino,&nbsp;, ,&nbsp;Lara D. Sette,&nbsp;, ,&nbsp;Antônio G. Ferreira,&nbsp;, ,&nbsp;Raymond J. Andersen,&nbsp;, ,&nbsp;Rafael Victorio Carvalho Guido*,&nbsp;, and ,&nbsp;Roberto G. S. Berlinck*,&nbsp;","doi":"10.1021/acsomega.5c05271","DOIUrl":"https://doi.org/10.1021/acsomega.5c05271","url":null,"abstract":"<p >Peptaibols are modified linear peptides that typically include an acyl fragment connected at the <i>N</i>-terminal moiety, a reduced acid extremity and α-aminoisobutyric acid residues as common features, as well as other structural modifications. Peptaibols very often display potent biological activity, in particular, antimicrobial activity. Trichokonins VI (<b>1</b>) and VIII (<b>2</b>) are large peptaibols composed of 20 amino acids, which were previously only characterized by analysis of MS/MS data. We herein report the first full characterization of trichokonins VI (<b>1</b>) and VIII (<b>2</b>) by analysis of NMR data, along with an analysis by electronic circular dichroism and HRMS/MS data. Also, full genome sequencing and analysis of <i>Trichoderma</i> sp. L2-2 allowed us to identify a peptaibol biosynthesis gene cluster and the proposal for a biosynthetic assembly of trichokonins VI and VIII. Trichokonins VI and VIII also demonstrated antiplasmodial activity at the submicromolar range against <i>Plasmodium falciparum</i>.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48293–48307"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05271","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319405","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cost-Effective Voltammetric Determination of Salicylic Acid in Milk Using Copper Wire Electrodes","authors":"Giulia C. P. Freitas,&nbsp;, ,&nbsp;Vitoria B. Messias,&nbsp;, ,&nbsp;Regina M. Takeuchi,&nbsp;, and ,&nbsp;André L. Santos*,&nbsp;","doi":"10.1021/acsomega.5c06973","DOIUrl":"https://doi.org/10.1021/acsomega.5c06973","url":null,"abstract":"<p >The illegal use of salicylic acid (SA) as a milk preservative raises significant health concerns, highlighting the need for accurate analytical methods capable of detecting this adulteration. This study presents an innovative, ecofriendly voltammetric method for SA determination in milk. The proposed method employs a working electrode fabricated from inexpensive, commercially available Cu wires, which were chemically modified with a CuO-rich layer grown electrochemically via cyclic voltammetry in alkaline medium (0.1 mol L^–1 NaOH). This modifying layer not only enhanced the voltammetric response of SA but also conferred antifouling properties to the working electrode. Differential pulse voltammetry, under optimized conditions, yielded a linear range of 10–500 μmol L^–1 with a limit of detection of 3.0 μmol L^–1. A key innovation is a simple and rapid sample pretreatment using aqueous solutions of ZnSO₄ and NaOH. The ZnSO₄ precipitates proteins, while NaOH ionizes SA, facilitating its extraction into the aqueous phase. This procedure minimizes sample and reagent consumption, eliminates organic solvents, and allows the processing of up to eight samples in 15 min. This environmentally friendly pretreatment, combined with the Cu/CuO electrode, enabled reliable SA quantification in spiked milk samples, with recovery percentages ranging from 91% to 107%. This approach offers a cost-effective, sensitive, selective, and more sustainable method for SA quantification in milk.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48875–48886"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06973","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural Characterization of Lytic Transglycosylase SltB2 of Pseudomonas aeruginosa","authors":"Vega Miguel-Ruano,&nbsp;, ,&nbsp;María T. Batuecas,&nbsp;, ,&nbsp;Elena Lastochkin,&nbsp;, ,&nbsp;Teresa Domínguez-Gil,&nbsp;, ,&nbsp;Rafael Molina,&nbsp;, ,&nbsp;Shahriar Mobashery*,&nbsp;, and ,&nbsp;Juan A. Hermoso*,&nbsp;","doi":"10.1021/acsomega.5c05747","DOIUrl":"https://doi.org/10.1021/acsomega.5c05747","url":null,"abstract":"<p >Lytic transglycosylases (LTs) belong to a family of enzymes that turnover the bacterial cell-wall peptidoglycan through a nonhydrolytic cleavage of the β(1–4) glycosidic bond, generating a hallmark 1,6-anhydromuramyl moiety in the reaction products. LTs are essential for numerous cellular processes, including cell-wall maturation, peptidoglycan recycling, cell division, and the assembly of multiprotein complexes. Their functional diversity underscores their biological significance. Family 3 LTs are distinguished by their EF-hand Ca²⁺-binding motif and are classified into two subfamilies. Subfamily 3B members, including <i>Pseudomonas aeruginosa</i> SltB2, possess a peptidoglycan-binding domain absent in subfamily 3A. In this study, we present the structural characterization of <i>P. aeruginosa</i> SltB2. The high-resolution crystal structure of SltB2 reveals a unique modular architecture shaped by the specific arrangement of its PG-binding domain and distinct differences in the organization of key residues surrounding the catalytic Glu residue compared to other family 3 members. A model of interaction between SltB2 and the peptidoglycan is proposed, which accounts for the enzyme’s tolerance to peptide stems and reveals particular features at site +2, due to the unique arrangement of the PG-binding domain, explaining its preferred exolytic activity. Comparative structural analyses of Family 3 LTs provide insights into substrate recognition and enzymatic function, advancing our understanding of bacterial cell-wall remodeling mechanisms.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48385–48394"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05747","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From Sophora japonica to Smart Nanomedicine: Molecular Docking Simulations and Multifaceted Applications of CaO Nanoparticles","authors":"Ecem Baykal Alpaslan,&nbsp;, ,&nbsp;Azade Attar*,&nbsp;, ,&nbsp;Emre Aktas,&nbsp;, and ,&nbsp;Melda Altikatoglu Yapaoz,&nbsp;","doi":"10.1021/acsomega.5c03710","DOIUrl":"https://doi.org/10.1021/acsomega.5c03710","url":null,"abstract":"<p >The growing demand for multifunctional nanomaterials in biomedical and environmental applications has driven the need for sustainable synthesis methods and comprehensive performance evaluations. In this study, calcium oxide nanoparticles (CaONPs) were synthesized using <i>Sophora japonica</i> extract via a green route, comprehensively characterized, and evaluated for biomedical and environmental applications. UV–vis spectroscopy confirmed the formation of CaONPs with a characteristic absorption peak at 321 nm. SEM showed spherical morphology with an average size of 30–70 nm, and FT-IR analysis confirmed the removal of organic residues postcalcination. X-ray diffraction analysis revealed sharp peaks corresponding to crystalline CaO with an average crystallite size of 53.45 nm. Molecular docking simulations were performed to evaluate the binding potential of synthesized CaONPs against selected bacterial outer membrane proteins (7NG9, 1BY3, 1FEB, 2HDF, and 4C4V) and the FDPS enzyme. The results revealed that CaO exhibited strong and stable binding interactions, comparable to or exceeding those of reference drugs, suggesting its promise as a dual-function bioactive agent. The calcinated CaONPs exhibited notable antibacterial and antifungal activity, with inhibition zones up to 18 mm, which enhanced up to 27 mm in combination with antibiotics/antifungals. In drug delivery studies, Zoledronic acid-loaded CaONPs showed pH-responsive behavior, releasing 92% of the drug at 250 h at pH 5.0, suggesting targeted delivery potential in acidic tumor environments. CaONPs showed no toxicity to Saos-2 osteosarcoma cells with 82% cell viability at 500 μg/mL and 78% cell viability at 1000 μg/mL. Furthermore, CaONPs achieved 93% removal efficiency of Congo red at 50 °C and pH 5.0 in 24 h, highlighting their potential in wastewater treatment. Synthesized CaONPs exhibited antimicrobial, drug delivery, and dye degradation properties while maintaining biocompatibility. Their pH-dependent drug release performance and strong synergistic antimicrobial effects highlight their applicability in antibiotic resistance, cancer therapy, and wastewater treatment.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47985–48004"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c03710","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Single-Virus Lipid-Mixing Study of Sendai Virus Provides Insight into Fusion Mechanism","authors":"Lisa Ji,&nbsp;, ,&nbsp;Daniel Yuan,&nbsp;, ,&nbsp;Abraham Park,&nbsp;, ,&nbsp;Katherine Bai,&nbsp;, and ,&nbsp;Robert J. Rawle*,&nbsp;","doi":"10.1021/acsomega.5c07645","DOIUrl":"https://doi.org/10.1021/acsomega.5c07645","url":null,"abstract":"<p >Single-virus studies have proven useful to interrogate the entry mechanism for several viral families. Here, we employ a fluorescence microscopy-based single-virus assay to study the fusion (lipid mixing) of Sendai virus to model membranes, the first for any paramyxovirus to our knowledge. We find that fusion wait times following binding are exponentially distributed, suggesting a single rate-limiting step. Compared to previously studied viruses, fusion is relatively slow (tens of minutes) and inefficient (only a small fraction of virions undergo fusion). Trypsin treatment of the virus or different viral receptors in the target alter the efficiency, although the wait time distribution remains unchanged in both cases. This provides constraints on the fusion mechanism and the identity of the rate-limiting step. Together, our data paint a picture of Sendai virus as a comparatively inefficient and slow fusion “machine” and set the stage for the investigation of other paramyxoviruses.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49044–49051"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c07645","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Printable Carbon Black/Graphite Conductive Ink toward Electrochemical Determination of Norfloxacin in Environmental Samples","authors":"Marcella Matos Cordeiro Borges*,&nbsp;, ,&nbsp;Thaís Cristina de Oliveira Cândido,&nbsp;, and ,&nbsp;Arnaldo César Pereira*,&nbsp;","doi":"10.1021/acsomega.5c08667","DOIUrl":"https://doi.org/10.1021/acsomega.5c08667","url":null,"abstract":"<p >Norfloxacin (NOR), a fluoroquinolone antibiotic widely used to treat urinary tract infections and gastrointestinal disorders caused by bacteria, poses a significant environmental concern. The widespread use of NOR can lead to the development of antibiotic resistance in human populations and, upon release into the environment, can contaminate aquatic and terrestrial ecosystems, potentially impacting human and environmental health. This work aimed to develop an electrochemical sensor printed with a conductive ink composed of graphite (Gr), carbon black (CB), and stained-glass varnish (SGV) for the detection of NOR in environmental samples. The optimal ink composition demonstrated 33% Gr, 22% CB, and 45% SGV. The morphology of the proposed sensor was designed by scanning electron microscopy and Fourier transform infrared spectroscopy, and electrochemical characterization was performed by cyclic voltammetry and electrochemical impedance spectroscopy. Differential pulse voltammetry was employed for NOR determination using 0.05 mol L^–1 Britton-Robinson buffer as the electrolyte. Optimal current responses were obtained at pH 5.0. The developed sensor presented a detection limit of 0.227 μmol L^–1 and a quantification limit of 0.756 μmol L^–1 for NOR, demonstrating high sensitivity, precision, and accuracy. Furthermore, its application in real river water samples provided recovery values between 83.9 and 103.3%. The sensor proved suitable and stable for NOR determination in environmental samples.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49207–49215"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c08667","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carboxymethyl Ethylcellulose Acts as a Solid Dispersion Carrier with a Remarkably Higher Improvement Effect on Dissolution-Permeation of Itraconazole","authors":"Hironori Tanaka*,&nbsp; and ,&nbsp;Hiroshi Ueda*,&nbsp;","doi":"10.1021/acsomega.5c09118","DOIUrl":"https://doi.org/10.1021/acsomega.5c09118","url":null,"abstract":"<p >This study aimed to investigate solid dispersion formulations of itraconazole (ITZ) by using carboxymethyl ethylcellulose (CMEC) as an enteric cellulose derivative to improve stability, dissolution, and permeation profiles. Polyvinylpyrrolidone covinyl acetate (PVPVA) and hydroxypropyl methylcellulose acetate succinate (HPMCAS) were used as traditional carriers. Ball-milling successfully induced the formation of solid dispersions of ITZ with the used polymers, resulting in single-glass transition temperatures. The infrared spectra suggested the formation of hydrogen bonding between ITZ and each polymer. Water sorption of CMEC was comparable to that of HPMCAS, which was significantly lower than that of PVPVA, enabling the maintenance of the amorphous state of the solid dispersion under 40 °C/75% relative humidity. The dissolution-permeation profiles of amorphous ITZ were improved in the solid dispersions with PVPVA or HPMCAS, and further enhancement was obtained through combination with CMEC. The antiprecipitation effect of the polymers on the supersaturated ITZ was in the same order as the dissolution-permeation test. The improvement mechanisms of the dissolution-permeation and antiprecipitation effect of CMEC could be explained by the prevention effect on the growth of the size of the drug-rich colloids of ITZ via the supersaturated condition. We conclude that CMEC has big potential as a solid dispersion carrier.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49231–49242"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c09118","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Steroidal Alkaloids from Sarcococca saligna (Buxaceae): In Vitro and In Silico Evaluation of Their Cytotoxic Potential","authors":"Neha Sahu*,&nbsp;, ,&nbsp;Amit Dubey,&nbsp;, ,&nbsp;Nitesh Singh,&nbsp;, ,&nbsp;K.R. Arya,&nbsp;, ,&nbsp;Pragya Yadav,&nbsp;, ,&nbsp;Priyank Chaturvedi,&nbsp;, ,&nbsp;Sanjeev Meena,&nbsp;, ,&nbsp;Vijaya Shukla,&nbsp;, ,&nbsp;Dipak Datta,&nbsp;, ,&nbsp;Narender Tadigoppula,&nbsp;, ,&nbsp;Brijesh Kumar,&nbsp;, and ,&nbsp;Bikash Kumar Rajak,&nbsp;","doi":"10.1021/acsomega.5c04143","DOIUrl":"https://doi.org/10.1021/acsomega.5c04143","url":null,"abstract":"<p ><i>Sarcococca saligna</i> (<i>S. saligna</i>), a medicinal shrub rich in therapeutic steroidal alkaloids (SAs), is ethnomedicinally used to treat ulcers, tumors, and wounds. In this study, to explore the anticancer potential of <i>S. saligna</i>, a combination of bioactivity-guided fractionation and isolation, an in vitro cytotoxic assay, and in silico analysis was used. The ethanolic extract of <i>S. saligna</i> (SL-01) was fractionated into butanol (SL-02), ethyl acetate (SL-03), hexane (SL-04), and water (SL-05) fractions. The extract and fractions, along with isolated compounds, were tested for anticancer activity against human cancer cell lines (colon, lung, and breast) using the sulforhodamine assay, with SL-03 displaying the strongest cytotoxicity in HT-29 colon cancer cells (IC₅₀ = 18.6 μM). The most active fraction SL-03 confirmed the presence of eight bioactive steroidal alkaloids <i>via</i> LC-ESI-QTOF-MS/MS analysis. Two SAs sarcorine C and salonine C isolated from SL-03 were structurally confirmed through NMR spectroscopy and exhibited selective cytotoxicity against HT-29 cells with minimal activity in noncancerous cell lines. The markedly lower IC₅₀ values of salonine C (5.21 μM) and sarcorine C (3.25 μM) highlight their potential as safer, more effective lead candidates for colon cancer therapy. Computational pharmacokinetics (SwissADME, ADMET analysis) predicted favorable drug-likeness, and DFT calculations provided electronic characteristics for both compounds. Moreover, molecular docking of both compounds with key cancer-associated targets CDK2, CYP17A1, Bcl-2, and MMP-2 showed stable binding. Additionally, extended 200 ns molecular dynamics simulations further validated the complexes, revealing stable RMSD, reduced SASA, favorable hydrogen bonding, and strong MM-GBSA binding free energies (△G_bind = −42.6 kcal·mol^–1 for sarcorine C vs −40.8 kcal·mol^–1 for roscovitine). These findings establish <i>S. saligna</i> as a promising source of anticancer steroidal alkaloids and report, for the first time, the selective cytotoxic activity of sarcorine C and salonine C against colon cancer cells, supported by integrated experimental and computational evidence.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48111–48129"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c04143","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanisms of Barium Sulfate Dissolution through the Lens of Kinetic Monte Carlo Simulations","authors":"Nikolai Trofimov*,&nbsp;, ,&nbsp;Andreas Luttge,&nbsp;, and ,&nbsp;Inna Kurganskaya,&nbsp;","doi":"10.1021/acsomega.5c05761","DOIUrl":"https://doi.org/10.1021/acsomega.5c05761","url":null,"abstract":"<p >The prediction of crystalline matter dissolution kinetics is one of the main focuses in environmental science, civil engineering, chemical kinetics, synthesis, drug delivery, and other scientific and industrial fields. Our ability to predict the temporal dynamics of material fluxes is crucial for designing crystalline materials and controlling the behavior of chemical systems for various applications. The critical question is, do these dynamics have deterministic or stochastic features, or should we expect a constant, oscillatory, or completely random temporal behavior from a predefined crystalline structure? Our study is dedicated to barium sulfate (barite), which is considered one of the primary backfilling materials for nuclear waste repositories. We developed a new parametrized Kinetic Monte Carlo (kMC) model, which allows us to simulate the temporal evolution of the system. We have found that material flux oscillates quasiperiodically over time, indicating the presence of deterministic and stochastic components. This raises the question of whether it can be predicted in principle. Our observations cover the mechanistic and kinetic behavior of the Barite-water system and can be applied to studies of other solid–liquid interfaces.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49216–49230"},"PeriodicalIF":4.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05761","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}