Journal of Molecular Liquids最新文献

{"title":"Molecular scale insights into CO2 hydrate growth regulated by surfactant","authors":"Xingbo Li ,&nbsp;Liangyue Jiang ,&nbsp;Zhe Zhang ,&nbsp;Shengyang Tao ,&nbsp;Yongchen Song","doi":"10.1016/j.molliq.2025.127067","DOIUrl":"10.1016/j.molliq.2025.127067","url":null,"abstract":"<div><div>Carbon dioxide hydrate is an efficient technology for carbon dioxide capture and storage, and its growth is a complex process involving multiple phases and components. Typically, the nucleation and growth of hydrates require the introduction of surfactants to improve interfacial compatibility. In this study, we designed and synthesized two new surfactants (QC₁₂PyBr and QAC₁₂Et₃Br), both deploying fluorescent group (quinoline) for the hydrophobic end. To enhance the weak interaction with H₂O molecules, pyridine and triethylamine are introduced as the hydrophilic end with QC₁₂PyBr and QAC₁₂Et₃Br respectively. This design endowed the surfactants with optical activity (UV illumination) while maintaining their original amphiphilic properties. The effects on hydrate growth are explored by molecular dynamics simulations, which provide molecular scale insights into CO₂ hydrate growth regulated by surfactant from the perspectives of CO₂ aggregation morphology, surfactant conformation, as well as weak intermolecular interactions, respectively. The results indicate that the spherical morphology with higher interface curvature of CO₂ aggregation is more favorable for hydrate growth. DFT calculations show that the differences in intermolecular interactions between hydrophilic groups and H₂O molecular lead to different surfactant spatial conformations at the gas–liquid interface. Additionally, a combination of simulation and experimental methods is employed to further verify the feasibility of the surfactants designed in this study, thus confirming that the synthesized surfactant possesses the ability to effectively regulate hydrate growth for CO₂ storage while providing a new method for monitoring hydrate film growth based on the fluorescence activity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127067"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379279","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":"Choline-based amino acid ionic liquids for CO2 capture","authors":"Abdul Rajjak Shaikh ,&nbsp;Andrea Grillo ,&nbsp;Massimo Christian D’Alterio ,&nbsp;Jason J. Pajski ,&nbsp;Syazwani Itri Amran ,&nbsp;Hira Karim ,&nbsp;Mohit Chawla ,&nbsp;Giovanni Talarico ,&nbsp;Albert Poater ,&nbsp;Luigi Cavallo","doi":"10.1016/j.molliq.2025.127084","DOIUrl":"10.1016/j.molliq.2025.127084","url":null,"abstract":"<div><div>Choline-amino acid based ionic liquids ([Cho][AA]) have emerged as a significant class of biocompatible ionic liquids with promising applications in CO₂ capture. This research investigates the interactions and structural properties of four specific systems: [Cho][Gly], [Cho][Ala], [Cho][Ser], and [Cho][Pro], utilizing density functional theory (DFT) and molecular dynamics (MD) simulations. Quantum mechanical studies suggest two distinct mechanisms for chemisorption, revealing a trend in energy values that decreases with the increasing size of the amino acid side chain: [Cho][Gly] &lt; [Cho][Ala] &lt; [Cho][Ser] &lt; [Cho][Pro]. Calculations combined with noncovalent interactions studies unveil the mechanisms that favor the ammonium-carbamate with respect to the carbamic acid one, correlating with experimental insights. The MD simulations elucidate the cation–anion interactions, with radial distribution function (RDF) analysis indicating significant variations across different ionic liquid environments. Strong interactions are noted in [Cho][Ala] and [Cho][Gly], whereas [Cho][Pro] exhibits the weakest interactions. Additionally, the introduction of dimethyl sulfoxide (DMSO) effectively reduce the density during CO₂ absorption processes, thereby enhancing fluid dynamics and promoting more efficient CO₂ capture. These findings highlight the potential applications of these ILs in solvent extraction and carbon capture technologies. This study establishes a foundation for future research to optimize choline-based ILs for practical applications in environmental and industrial contexts, emphasizing their role as promising agents for CO₂ separation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127084"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388348","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":"Retraction notice to “A comprehensive experimental investigation of dynamic viscosity of MWCNT-WO3/water-ethylene glycol antifreeze hybrid nanofluid” [J. Mol. Liquids 333 (2021) 115986]","authors":"Yanfang Zhu ,&nbsp;Mohammad Zamani ,&nbsp;Guiyang Xu ,&nbsp;Davood Toghraie ,&nbsp;Mohammad Hashemian ,&nbsp;As’ad Alizadeh","doi":"10.1016/j.molliq.2025.127085","DOIUrl":"10.1016/j.molliq.2025.127085","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"421 ","pages":"Article 127085"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Double-Brønsted acidic deep eutectic solvents and their applications as solvents and catalysts in chemical transformations","authors":"Alejandro Torregrosa-Chinillach ,&nbsp;Alessandra Gritti ,&nbsp;Elisa Brambilla ,&nbsp;Dominica Del Grosso ,&nbsp;Elison Lepore ,&nbsp;Diego A. Alonso ,&nbsp;Rafael Chinchilla ,&nbsp;Giorgio Abbiati ,&nbsp;Matteo Tiecco","doi":"10.1016/j.molliq.2025.127110","DOIUrl":"10.1016/j.molliq.2025.127110","url":null,"abstract":"<div><div>The number of novel Deep Eutectic Solvents (DESs) liquids reported in literature is increasing in recent years thanks to the high number of H-bond capable molecules that possess the features to give stable liquids when mixed in binary systems.</div><div>In this work a predictive approach based on the theoretical melting curves crossing points was used to generate a novel class of DESs: double Brønsted-acidic DESs. These liquids were identified as DESs thanks to the comparison of the experimental melting points with the theoretical curves and with ionic conductivity measures. Considering that the catalytic properties of the DESs are correlated with the properties of the forming molecules, the novel DESs were tested as acidic reaction media in model reactions. In the Claisen-Schmidt transformation, the double-acidic DESs gave excellent results. The indole synthesis from alkynes involved for the first time to our knowledge the use of simple Brønsted-acid catalysis without any metal or any other catalyst.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127110"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on plugging, migration, and EOR capability of dual crosslinked terpolymer microspheres","authors":"Guanzhong Wang ,&nbsp;Hao Shen ,&nbsp;Yuan Gao ,&nbsp;Yuqi Xiang ,&nbsp;Zihao Yang ,&nbsp;Qichao Lv ,&nbsp;Zhaoxia Dong ,&nbsp;Meiqin Lin","doi":"10.1016/j.molliq.2025.127101","DOIUrl":"10.1016/j.molliq.2025.127101","url":null,"abstract":"<div><div>Owing to their excellent hydrophilicity and swelling properties, polymer microspheres (PMs) were widely used as profile modification and water-plugging agents in oil exploitation. However, conventional acrylamide (AM) PMs face challenges such as poor temperature- and salt-resistance, easy swelling and crushing, and unclear structure–activity relationships. Herein, two functional monomers, N-vinylpyrrolidone (NVP) and 2-acrylamide-2-methylpropanesulfonic acid (AMPS), were introduced into the AM polymerization process. Terpolymer microspheres with double crosslinking (DTPMs) were synthesized using zirconium acetate and N,N-methylenebisacrylamide (MBA). The dry powder synthesized using the low-temperature inverse emulsion method had an approximate size of 100 nm, which expanded to several hundred nanometers upon swelling. Through 40 orthogonal experiments of physical models, the effects of crosslinking strength and swelling time on plugging, migration, and oil displacement performance were investigated systematically. The dual crosslinking structure, combining organic and metal crosslinkers, enhanced the friction resistance, shear resistance, and elasticity of DTPMs. A unique mechanism was observed in oily porous media, namely, “injection, plugging, deformation, migration, recovery, and replugging”. The gradual performance effectively expanded the swept volume of displacement fluid and improved oil recovery efficiency. Several functional structures in DTPMs, such as temperature-resistant pyrrolidone rings, salt-resistant sulfonic acid groups, and secondary bridging metal crosslinkers, enhanced the long-term and high-strength stability of DTPMs in complex formation environments. Furthermore, DTPMs can be directly applied to medium-permeability reservoirs without fracturing and effectively improve oil recovery at an ultralow concentration (500 mg/L). Additionally, the expansion speed of DTPMs size could be controlled by adjusting the amount of crosslinking agent and swelling time, enhancing their economic feasibility and applicability in oil fields with different permeabilities.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127101"},"PeriodicalIF":5.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350770","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":"Retraction notice to “Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol” [J. Mol. Liq. 336 (2021) 116335]","authors":"M. Maria Julie ,&nbsp;T. Prabhu ,&nbsp;E. Elamuruguporchelvi ,&nbsp;Fazilath Basha Asif ,&nbsp;S. Muthu ,&nbsp;Ahmad Irfan","doi":"10.1016/j.molliq.2025.127081","DOIUrl":"10.1016/j.molliq.2025.127081","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"421 ","pages":"Article 127081"},"PeriodicalIF":5.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retraction notice to “Investigation of dynamical behavior of 3LPT protein - water molecules interactions in atomic structures using molecular dynamics simulation” [J. Mol. Liq. 329 (2021) 115615]","authors":"Muhammad Ibrahim ,&nbsp;Tareq Saeed ,&nbsp;Maboud Hekmatifar ,&nbsp;Roozbeh Sabetvand ,&nbsp;Yu-Ming Chu ,&nbsp;Davood Toghraie","doi":"10.1016/j.molliq.2025.127086","DOIUrl":"10.1016/j.molliq.2025.127086","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"421 ","pages":"Article 127086"},"PeriodicalIF":5.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polyacrylic acid-based Low Transition Temperature Mixtures (LTTMs) for the exhaustive depolymerization of polyethylene terephthalate (PET)","authors":"Marco Rollo ,&nbsp;Eleonora Micheli ,&nbsp;Chiara Pelosi,&nbsp;Luca Bernazzani,&nbsp;Elisa Guazzelli,&nbsp;Elisa Martinelli,&nbsp;Gianluca Ciancaleoni","doi":"10.1016/j.molliq.2025.127100","DOIUrl":"10.1016/j.molliq.2025.127100","url":null,"abstract":"<div><div>The preparation and characterization of new solvents have garnered significant research interest in recent years, driven by the urgent need for biodegradable, sustainable, and high-performance solvents. Deep eutectic solvents (DESs) and low transition temperature mixtures (LTTMs) have emerged as promising strategies to meet these goals. For instance, recent studies have shown that iron-based DESs containing both Lewis and Brønsted acids can depolymerize polyethylene terephthalate (PET) under mild conditions. To the best of our knowledge, we report, here, for the first time, the preparation and characterization of a LTTM containing a high molecular weight Brønsted acid, namely polyacrylic acid (<strong>PAA</strong>), and FeCl₃·6H₂O as the Lewis acid. Although some limitations posed by the liquid features (water-sensitivity and corrosivity), detailed characterization was successfully conducted. Moreover, the mixture was proved to be active in the hydrolysis of PET, both in its pure form and when diluted with aqueous HCl, thus representing the first example where a polyacid-based LTTM is used for the effective depolymerization of PET.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127100"},"PeriodicalIF":5.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372402","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 sulfomethylated depolymerized alkali lignin and its application in scheelite flotation","authors":"Xiaomeng Yang ,&nbsp;Jinpan Bao ,&nbsp;Zhiyang Liu ,&nbsp;Dan Wu ,&nbsp;Yijun Cao ,&nbsp;Chunbao Charles Xu ,&nbsp;Haiqing Hao ,&nbsp;Yongsheng Zhang","doi":"10.1016/j.molliq.2025.127102","DOIUrl":"10.1016/j.molliq.2025.127102","url":null,"abstract":"<div><div>Scheelite serves as the main resource of tungsten. However, the recovery rate and efficiency of tungsten from scheelite ore is low due to the similar floatability of scheelite and calcium gangue. To improve the separation efficiency of scheelite from gangue, an bio-based and eco-friendly depressant, sulfomethylated depolymerized alkali lignin (SMDL), was designed in this work. It is synthesized by the oxidation, hydrolysis, electrocatalytic depolymerization, and sulfomethylation modification of alkali lignin (AL). FTIR, GPC, and NMR measurements was used to confirm the sulfonation degree and molecular weight in different depolymerization strategies. SMDL-2, which had the lowest molecular weight and the highest degree of sulfonation (2.2 mmol/g), presents stronger depressing effects on fluorite and calcite. The flotation recoveries of scheelite, calcite, and fluorite with SMDL-2 were 85.27 %, 13.34 %, and 12.76 %, respectively. The charge and electrostatic potential distribution results reveal that SMDL has abundant calcium-binding interaction sites, and these sites are positively correlated with the degree of sulfonation. Mechanistic analysis indicated that SMDL interact with the calcium sites of fluorite and calcite through hydrophilic –SO₃, thus realizing the selective depression of fluorite and calcite. The utilization of SMDL can facilitate the flotation separation of high-grade scheelite and the high-value utilization of lignin waste resources.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127102"},"PeriodicalIF":5.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372600","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":"Machine learning analysis for the rheological mechanism of polysaccharide colloids","authors":"Xiaoman Liu ,&nbsp;Lei Hu ,&nbsp;Shilong Chen ,&nbsp;Yunyi Ran ,&nbsp;Jie Pang ,&nbsp;Shuyi Wu","doi":"10.1016/j.molliq.2025.127093","DOIUrl":"10.1016/j.molliq.2025.127093","url":null,"abstract":"<div><div>Natural polysaccharide colloids such as konjac glucomannan (KGM) colloids have attracted a lot of attention due to their exceptional water absorption, water retention, and thickening properties. However, investigating the rheological mechanism of polysaccharide colloids remains challenging due to the complex dynamic behaviors of bio-macromolecular clusters in shear flow fields, which are difficult to observe experimentally, and the intricate coupling effects of various parameters on rheological performance. In this study, multi-scale simulations combining molecular dynamics simulation and Brownian dynamics simulations revealed the dynamical structures of KGM clusters and single molecule chains. The comparison between experimental and numerical results of viscosity and storage modulus validated the effectiveness of the multi-scale simulation in analyzing the dynamical behavior of large KGM clusters (∼500 nm) over a long time (∼2 ms). The relationships between numerical viscosity and parameters aligned with the experimental results. The total spring force of the bead-spring models of KGM clusters was an appropriate numerical indicator of the colloid storage modulus. The results of the exclusion of volume forces indicated that the interaction between KGM segments was an important origin of colloid viscosity. Based on the comprehensive dataset from experiments and simulations, integrated machine learning models were used to predict colloid viscosity and analyze the importance of factors. The results indicated that the extreme gradient boosting (XGBoost) model exhibited the best predictive performance with an <em>R²</em> value of 0.90. This study provides the rheological properties of KGM colloids by experiments, the dynamical behaviors of KGM clusters and individual molecular chains via multi-scale simulations, and integrated machine learning models for predicting colloidal viscosity and analyzing the main factors influencing KGM colloid viscosity. It contributes to a deeper understanding of the rheological mechanisms of polysaccharide colloids and enriches the research methods for polysaccharide sol systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127093"},"PeriodicalIF":5.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372448","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}