Journal of Molecular Liquids最新文献

{"title":"Sustainable corrosion inhibition of aluminum in HCl using saffron petal extract: an integrated experimental and theoretical study","authors":"Mahboobeh Azadi ,&nbsp;Ali Balooch ,&nbsp;Amirhossein Hafazeh ,&nbsp;Seyed Mohsen Hosseini ,&nbsp;Mona Mohammadi","doi":"10.1016/j.molliq.2026.129286","DOIUrl":"10.1016/j.molliq.2026.129286","url":null,"abstract":"<div><div>This study investigates <em>saffron petal</em> extract (SPE) as an eco-friendly corrosion inhibitor for aluminum in 1 M HCl. Various tests, including electrochemical impedance spectroscopy, mass loss analysis, and Tafel polarization, were conducted to assess the corrosion behavior. The corroded samples were analyzed using field emission scanning electron microscopy (FESEM) and X-ray diffraction techniques. SPE demonstrated high efficiency, with a maximum of 86.7% from electrochemical tests and ∼ 90% from mass loss analysis at an optimal concentration of 0.6 g/L. Adsorption followed the Langmuir isotherm and was spontaneous, with a standard adsorption free energy (ΔG^°_ads) of −12.6 to −16.0 kJ mol⁻¹, indicating predominant physisorption. Surface analysis via FESEM confirmed a protective film formation at this concentration. Theoretical studies identified sophoraflavonoloside as a key active component, with a low HOMO-LUMO energy gap (Δ<em>E</em>_gap = 2.619 eV) facilitating strong adsorption. The results collectively establish SPE as an effective and sustainable corrosion inhibitor.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129286"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074520","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":"Exploring the effect of extremolytes on thermal and colloidal stability of bovine serum albumin","authors":"Anasuya Patil ,&nbsp;Tanu Rawal ,&nbsp;Akhtar Rasool ,&nbsp;Atul Singh ,&nbsp;Omar Awad Alsaidan ,&nbsp;Sami I. Alzarea ,&nbsp;Chandan Mukherjee ,&nbsp;Juhikaben Vaibhavkumar Patel ,&nbsp;Debashis Purohit ,&nbsp;Shiv Bahadur ,&nbsp;Rajat Garg ,&nbsp;Amin Gasmi","doi":"10.1016/j.molliq.2026.129300","DOIUrl":"10.1016/j.molliq.2026.129300","url":null,"abstract":"<div><div>Proteins in aqueous solutions behave as complex molecular liquids whose conformational and colloidal stability are governed by solvent-mediated interactions and thermodynamic balance between folded and unfolded states. In this study, the effect of two extremolytes, betaine and ectoine, on the structural and colloidal stability of bovine serum albumin were investigated under acidic and thermal stress conditions. Circular dichroism, fluorescence spectroscopy, dynamic light scattering, and high-sensitivity differential scanning calorimetry were employed to probe conformational changes, aggregation behavior, and unfolding thermodynamics. Extremolytes can modify hydration structure and intermolecular forces, thereby altering protein phase behavior under stress conditions. They led to enhanced thermal stability, suppression of aggregation, and shifts in unfolding transitions, indicating solvent-driven stabilization. These effects are interpreted in terms of preferential exclusion, hydration shell modulation, highlighting the role of solvent structure in governing protein behavior in aqueous molecular liquids. The results demonstrate that extremolyte-induced stabilization arises primarily from preferential exclusion and solvent reorganization rather than direct protein–cosolute interactions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129300"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074523","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":"Green Corrosion Inhibitors for Copper Protection: Advances in Experimental and Theoretical Research","authors":"Yuhang Li ,&nbsp;Pengyu Cai ,&nbsp;Hongxu Shi ,&nbsp;Jiajun Feng ,&nbsp;Zhongyi He ,&nbsp;Yonggang Wang ,&nbsp;Xiangqiong Zeng","doi":"10.1016/j.molliq.2026.129301","DOIUrl":"10.1016/j.molliq.2026.129301","url":null,"abstract":"<div><div>Copper and its alloys are widely used in electronics, new energy and aerospace applications due to their superior electrical and thermal conductivity and mechanical properties. However, their susceptibility to corrosion in aggressive environments limits the application reliability. Although chromate-based passivation is highly effective, it is harmful to both the environment and human health. This review systematically evaluates recent advances in green copper corrosion inhibitors from experimental and theoretical perspectives. The copper corrosion inhibitors are categorized into inorganic (e.g. molybdates, phosphates, tungstates, rare earth, carbon quantum dots), organic (e.g. nitrogen-containing heterocyclic, sulfur-containing and novel structure compounds, natural plant extracts, expired pharmaceuticals) and organic-inorganic composite (e.g. graphene, SiO₂ composites, nanocontainers) systems. Based on the analysis of experimental research results, it is found that they demonstrate enhanced protection through optimized molecular structures, synergistic formulations, multilayer films, and nanocontainer-enabled controlled release. Surface hydrophobic modification further improves performance under harsh conditions. Theoretically, density functional theory, molecular dynamics and adsorption isotherm model analysis reveal that high-efficiency inhibitors typically exhibit energy gaps of 4.00-6.00 <em>eV</em>, dipole moments of 2.00-6.00 <em>Debye</em>, and adsorb parallel to the Cu surface via heteroatoms (N, O, S etc.) with adsorption energies of -800 to -100 <em>kJ/mol</em>. Adsorption generally follows the Langmuir model, combining physical and chemical mechanisms with a dominance of chemisorption. These insights establish structure-performance relationships and guide the rational design of green, high-efficiency inhibitors. Future efforts should focus on scalable synthesis, long-term stability, AI-assisted material discovery, and sustainable engineering solutions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129301"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074570","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":"Effect of particle size and surface linkers of SiO2 nanoparticles on the efficiency of human tyrosine hydroxylase","authors":"Noémi Péli ,&nbsp;Zsófia Molnár ,&nbsp;Gergő D. Tóth ,&nbsp;Zsolt Lőrincz ,&nbsp;Gábor Katona ,&nbsp;Beáta G. Vértessy ,&nbsp;Diána Balogh-Weiser","doi":"10.1016/j.molliq.2026.129299","DOIUrl":"10.1016/j.molliq.2026.129299","url":null,"abstract":"<div><div>Tyrosine hydroxylase (hTH) catalyzes the conversion of <span>l</span>-tyrosine to <span>l</span>-DOPA, the rate-limiting step in dopamine biosynthesis. As impaired hTH function is implicated in dopamine-related neurodegenerative disorders, conventional therapies relying on <span>l</span>-DOPA supplementation often cause adverse side effects. In this study, we investigate the immobilization of recombinant hTH onto silica nanoparticles (SNPs) as a molecularly engineered platform for enzyme replacement therapy (ERT) via intranasal administration. Recombinant GST-tagged hTH was expressed in <em>E. coli</em> with high yield and purity, while SNPs were synthesized with controlled size distribution and surface functionalization to enable efficient ionic binding. Immobilization efficiencies exceeding 70% were achieved. Dynamic light scattering and ζ-potential measurements confirmed enhanced colloidal stability and a reduction in protein aggregation upon immobilization. Enzymatic assays based on dopachrome formation demonstrated that catalytic activity was preserved post-immobilization. Collectively, these findings highlight SNP-based immobilization as a promising liquid-phase nanobiotechnological approach, offering a stable and non-invasive therapeutic platform for dopamine-related pathologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129299"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074586","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":"A comparative computational study of the action of various anticonvulsant drugs upon monomeric form of bacterial sodium channel (NavMs), homolog of human voltage-gated sodium channels","authors":"Umesh Yadava ,&nbsp;Shivani Negi ,&nbsp;Pratima Vishwakarma","doi":"10.1016/j.molliq.2026.129255","DOIUrl":"10.1016/j.molliq.2026.129255","url":null,"abstract":"<div><div>Epilepsy is a chronic neurological disorder that affects more than 50 million people globally and is characterized by recurrent seizures arising from abnormal neuronal activity. The primary therapeutic objective in epilepsy management is to achieve effective seizure control using safe and potent anticonvulsant agents. In this study, a comparative computational investigation was conducted on 18 selected anticonvulsants, including cannabidiol (CBD), to explore their molecular binding behavior with the bacterial sodium channel NavMs, which shares significant structural similarity with human Nav1 isoforms. Molecular docking, molecular dynamics (MD) simulations, and MM-GBSA free energy calculations were employed to analyze drug–channel interactions and binding energetics. All 18 anticonvulsant drugs were initially screened through docking at the pore domain of the NavMs channel, and the top three compounds, cannabidiol, lacosamide, and carbamazepine, were further evaluated using 300 ns MD simulations to account for receptor flexibility and induced-fit effects. The analyses revealed that CBD demonstrated comparable binding affinity and structural stability to standard anticonvulsants within the dynamic sodium channel environment, indicating a potential similar mechanism of sodium channel modulation. Incorporation of the POPC lipid bilayer enhanced ligand–channel interactions, highlighting the influence of the membrane environment on complex stabilization. Overall, this study provides molecular-level insights into the mechanism of anticonvulsant action and underscores the effectiveness of computational approaches in guiding rational drug design for epilepsy therapeutics.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129255"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035903","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 and characterization of carboxylate functionalized graphene oxides (GO-CAA, GO-CPA & GO-CBA) for removing Cr from contaminated water","authors":"ANM Al-razee ,&nbsp;Jae Uk Yoon ,&nbsp;Mir Tamzid Rahman ,&nbsp;Md Nurul Abser ,&nbsp;Jin Woo Bae ,&nbsp;Namjun Cho","doi":"10.1016/j.molliq.2026.129263","DOIUrl":"10.1016/j.molliq.2026.129263","url":null,"abstract":"<div><div>Graphene oxide (GO) has been chemically functionalized with chloroacetic acid, 3-chloropropionic acid, and 4-chlorobutyric acid, to produce carboxyl-functionalized adsorbents GO-CAA, GO-CPA, and GO-CBA, respectively, for the effective removal of Cr ions from aqueous media. These adsorbents were thoroughly characterized by FT-IR, Raman, XRD, TGA, and SEM analyses. Batch adsorption experiments were conducted to evaluate the effects of pH, contact time, initial Cr concentration, adsorbent dosage, and temperature on the adsorption of Cr ions by GO-CAA, GO-CPA, and GO-CBA adsorbents under various conditions. Maximum Cr removal was observed at pH 1, with GO-CBA showing superior adsorption efficiency (98.7% at 25 mg/L, 0.01 g dosage), followed by GO-CPA (98.0%) and GO-CAA (96.3%). At 50 mg/L, complete Cr removal (100%) was achieved within 4 h using 0.015 g of each adsorbent. The adsorption process followed pseudo-second order kinetics, indicating chemisorption, and thermodynamic analysis confirmed the process as spontaneous and endothermic. The adsorption capacity values fitted well with the Langmuir isotherm, and the experimentally determined maximum capacities were 79.43 mg/g (GO-CBA), 71.02 mg/g (GO-CPA), and 50.58 mg/g (GO-CAA), closely matching the calculated values. GO-CBA exhibited the highest enthalpy and entropy changes, suggesting stronger interaction with Cr. Reusability tests demonstrated excellent regeneration performance and structural stability. Additionally, GO-CAA was effective in removing Cr(III) at pH 3. These results highlight the potential of carboxyl-functionalized GO materials, particularly GO-CBA, as efficient, stable, and reusable adsorbents for the removal of Cr from wastewater. This study opens avenues for further chemical tuning of GO-based materials for broader environmental remediation applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129263"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035964","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":"A dual-mode colorimetric sensor based on azo-pyridine for selective detection of copper ion","authors":"Masoumeh Saremi ,&nbsp;Asma Sepahdar ,&nbsp;Mohammad Nemati","doi":"10.1016/j.molliq.2026.129262","DOIUrl":"10.1016/j.molliq.2026.129262","url":null,"abstract":"<div><div>A novel colorimetric/fluorogenic dual-mode sensor (<strong>L</strong>) based on an azo compound was designed, synthesized, and evaluated for the visual detection of Cu²⁺ ions in aqueous medium. The structure of <strong>L</strong> was fully characterized using FT-IR, ¹H NMR, ¹³C NMR, and elemental analysis. The sensing performance of the ligand toward various cations was systematically investigated. Sensor <strong>L</strong> exhibited high selectivity for Cu²⁺ in aqueous solution, with a detection limit as low as 4.3 × 10⁻⁸ M. Remarkably, the ligand displayed a distinct color change from yellow to black upon interaction with Cu²⁺, which was clearly observable by the naked eye, while no noticeable color change in the presence of other competing ions. Job's plot analysis confirmed a 1:1 metal-to-ligand binding stoichiometry. The results of density functional theory (DFT) calculations showed that the topology and proper positioning of nitrogen and sulfur atoms were capable of coordinating as a tetradentate ligand and forming a complex with Cu²⁺ ions. However, the results indicated that the S<img>Cu interaction was more favorable than the N<img>Cu interaction in terms of energy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129262"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035960","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":"Enhanced control of self-assembling and photoactive behaviour for lactic acid derivatives via lateral substitution in the vicinity of azobenzene moiety","authors":"Sergei Mironov ,&nbsp;Martin Cigl ,&nbsp;Anna Radochová ,&nbsp;Hana Marková ,&nbsp;Petra Tomášková ,&nbsp;Zuzana Böhmová ,&nbsp;Damian Pociecha ,&nbsp;Věra Hamplová ,&nbsp;Ladislav Kalvoda ,&nbsp;Alexej Bubnov","doi":"10.1016/j.molliq.2026.129296","DOIUrl":"10.1016/j.molliq.2026.129296","url":null,"abstract":"<div><div>Photoactive organic materials exhibiting self-organizing behaviour attract considerable attention as they provide unique possibility to drive, tune and control the liquid crystalline and optical properties of soft systems in a contactless way, i.e. distantly by light illumination. The molecular structure of such photosensitive chiral materials plays a crucial role on the formation of mesophases and the resulting photo-optical behaviour. To contribute to better understanding of the effect of lateral substitution on self-assembling and photoactive behaviour, several new azobenzene based rod-like materials with different lateral substituents (bromine/chlorine atoms, methyl group) placed close to the azobenzene moiety are designed. The mesomorphic behaviour was established using polarized-light optical microscopy, differential scanning calorimetry, and X-ray diffraction techniques. Independently on the type of lateral substitution, all materials exhibit the self-assembling behaviour; specifically, they form cholesteric and smectic phases; but the substituents play quite important role on the type of mesophase and its temperature range. The photo-isomerization process, specifically the conversion of the <em>E-Z</em> isomers, was studied in toluene solution by high performance liquid chromatography; the kinetics of the photo-isomerisation was established under UV-light (366 nm) irradiation. Compounds with laterally substituted central rigid core exhibit the longest isomerization and relaxation times in solution. The designed chiral materials can be used as smart photoactive dopants for multicomponent functional liquid crystalline mixtures targeted for advanced applications in optical information storage devices and photonics.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129296"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035905","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":"Decoding the methyl substitution effect: a combined experimental, DFT and docking strategy for optimizing Schiff base structures","authors":"Marwa Chaabene ,&nbsp;Soumaya Agren ,&nbsp;Mohamed Hassen V. Baouab ,&nbsp;Rafik Ben Chaâbane","doi":"10.1016/j.molliq.2026.129305","DOIUrl":"10.1016/j.molliq.2026.129305","url":null,"abstract":"<div><div>We report the design, sonochemical synthesis, and comprehensive characterization of two Schiff base ligands, (a) and (b), as highly effective colorimetric sensors for transition and alkaline earth metal cations. Experimental UV–Vis titration studies revealed distinct and selective optical responses. Ligand (b) demonstrated exceptional sensitivity, with detection limits (LOD) as low as 1.7 μM for Zn²⁺, 4.5 μM for Cu²⁺, and 6.1 μM for Co²⁺. In contrast, ligand (a) showed higher LODs, such as 42.5 μM for Ni²⁺, highlighting the critical role of the electron-donating methyl group in enhancing binding affinity. Both ligands produced vivid color changes, dark green for Ni²⁺/Cu²⁺ and orange for Co²⁺, and exhibited clear isosbestic points, confirming well-defined complexation. Theoretical DFT and TD-DFT calculations corroborated the experimental findings, showing that coordination significantly narrows the HOMO-LUMO gap (e.g., from 6.80 eV in free (a) to 4.08 eV in its Ni²⁺ complex) and induces strong ligand-to-metal charge transfer (LMCT) bands. Furthermore, adsorption energy calculations identified the (a)/Ni²⁺ complex as the most stable, with an energy of −703 kcal mol⁻¹. Molecular docking further illustrated how the methyl substituent fine-tunes binding interactions, enhancing hydrophobic stabilization within the α-amylase active site. The study conclusively establishes that strategic substituent modulation (methyl substitution) allows precise tuning of selectivity and sensitivity, positioning these Schiff bases as promising, tunable platforms for the “naked-eye” detection of environmentally and biologically relevant metal ions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129305"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035957","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":"The effect of hydroxyl spacing in diols on the solvation structure, dynamics, and transport properties of choline chloride-based deep eutectic solvents","authors":"Rathiesh Pandian ,&nbsp;Daniel Kim ,&nbsp;Yong Zhang ,&nbsp;Sunjuezhe Wang ,&nbsp;Giselle de Araujo Lima e Souza ,&nbsp;Steven Greenbaum ,&nbsp;Edward Maginn ,&nbsp;Clemens Burda","doi":"10.1016/j.molliq.2026.129291","DOIUrl":"10.1016/j.molliq.2026.129291","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs) are a class of liquids that offer great potential in alleviating some of the challenges present in today's long-term energy storage methods because they have physical properties that are favorable for storable electrolyte solutions. In this work, a series of glycols (ethylene glycol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol) were studied as potential hydrogen bond donors (HBD) with a common choline chloride (ChCl) as the hydrogen bond acceptor (HBA). The solvation dynamics of the prepared systems were studied by measuring the solvent reorganization response using femtosecond transient absorption spectroscopy (fs-TA). Conductivity, viscosity, density, <em>E</em>_T(30) polarity, and dynamics of the prepared DESs were analyzed, with a particular interest in determining the effect of HBD chain length on these parameters. Classical molecular dynamics simulations were employed to investigate how the local liquid structure, solvent dynamics, and bulk solvent properties vary with changes in glycol chain length.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129291"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074517","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}