Journal of Molecular Liquids最新文献

{"title":"Influence of diluents and Hofmeister series on diglycolamide aggregation in solvent extraction","authors":"Kaustubh P. Bawankule ,&nbsp;John A. Howarter","doi":"10.1016/j.molliq.2025.128619","DOIUrl":"10.1016/j.molliq.2025.128619","url":null,"abstract":"<div><div>The non-ideal behavior of the organic phase, driven by aggregate distributions, is often overlooked in solvent extraction (SX) models, even though it plays a crucial role in shaping speciation. Incorporating aggregate polydispersity is essential for accurately capturing extraction behavior in mesoscopic and chemical engineering-scale models. To address this gap, the present study investigates how diluent properties, Hofmeister-series conjugate bases, and lanthanide co-extraction influence the aggregation behavior of N,N<span><math><msup><mspace></mspace><mi>′</mi></msup></math></span>-dimethyl-N,N<span><math><msup><mspace></mspace><mi>′</mi></msup></math></span>-di(<em>n</em>-octyl)diglycolamide (DMDODGA), a commonly employed representative of the diglycolamide (DGA) class of solvating extractants. Molecular dynamics simulations were used to examine how aggregate speciation is modulated by diluent polarity, acid protonation states, and conjugate base identity. Solvophobic clustering dominated in low-polarity media, while high-polarity diluents promoted solvent shielding, resulting in dispersed distributions with diffuse, transient clusters. Ion specificity within inner-sphere clusters, governed by hydrogen bonding, was reinforced by hard, monoatomic anions such as Cl<span><math><msup><mspace></mspace><mo>−</mo></msup></math></span> and disrupted by softer, polytopic anions such as NO<span><math><msubsup><mspace></mspace><mn>3</mn><mo>−</mo></msubsup></math></span> and HSO<span><math><msubsup><mspace></mspace><mn>4</mn><mo>−</mo></msubsup></math></span>. Lanthanide inclusion suppressed overall aggregation, with increasing solvent polarity further diminishing ion specificity and favoring smaller aggregates, whereas nonpolar solvents promoted large, compact clustering. These insights facilitate control over aggregate speciation as a strategy to mitigate organic-phase non-ideality, offering a foundation for optimizing extraction process design through data-driven flowsheet modeling.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128619"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264836","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":"Partially ordered glass-forming phases – relaxation processes and cold crystallization","authors":"Maria Massalska-Arodź,&nbsp;Ewa Juszyńska-Gałązka","doi":"10.1016/j.molliq.2025.128572","DOIUrl":"10.1016/j.molliq.2025.128572","url":null,"abstract":"<div><div>This review paper concerns the dielectric, calorimetric and optical studies of the chosen liquid crystal materials exhibiting the new class of the partially ordered glasses, where the partial order of the molecules in the glass-forming mesophases survives vitrification. Features of dynamics of the polar molecules observed on approaching the glass transition have been analysed: In the liquid-like glass-forming phases of the nematic, cholesteric and ferroelectric smectic order of molecules the super-Arrhenius temperature dependence of the structural α-relaxation observed in isotropic liquids has been confirmed. On the contrary, in the glass-forming solid-like smectic phases and the orientationally and conformationally disordered (ODIC and CONDIS) crystal phases the Arrhenius behaviour of the molecular dynamics has been found. In the most of the glass phases the Arrhenius secondary relaxation related to the librations/intra molecular motions has been evidenced. The kinetics of the isothermal and non-isothermal cold crystallization processes going on after de-vitrification (softening) of the partially ordered glass has been successfully analysed basing on the Avrami and the Ozawa models. The correlation between dynamic and thermodynamic features has been successfully checked for several compounds. In addition, the influence of the partial order of molecules on the phase polymorphism and molecular dynamics is discussed for three chosen liquid crystals under confinement. The findings enhance our understanding of nucleation/vitrification and molecular mobility in anisotropic soft matter systems, what is important for ensuring the thermal and structural stability of functional liquid crystalline materials.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128572"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262318","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":"Insights into the structural dynamics, thermophysical properties, and thermodynamics of the NaCl-ThCl4 and NaCl-UCl4 systems","authors":"N.T.H. ter Veer ,&nbsp;W.K. de Vries ,&nbsp;C.T.C. Heyning ,&nbsp;T.F. Abbink ,&nbsp;J.A. Ocádiz-Flores ,&nbsp;A.E. Gheribi ,&nbsp;R.J.M. Konings ,&nbsp;A.L. Smith","doi":"10.1016/j.molliq.2025.128590","DOIUrl":"10.1016/j.molliq.2025.128590","url":null,"abstract":"<div><div>The structural, thermochemical, and thermophysical properties of the AnCl₄, and NaCl-AnCl₄ (An = Th, U) melts were investigated using molecular dynamics (MD) simulations based on the Polarisable Ion Model (PIM). New force fields were proposed and used to compute key properties including density, thermal expansion, enthalpy of mixing, heat capacity, as well as the local structure and chemical speciation in the molten (Na, An)Cl_<em>x</em> (An = Th, U) salts. Thermodynamic models were then developed based on the CALPHAD method, using both PIM-MD and experimental data as input. Employing the modified quasichemical formalism in the quadruplet approximation for the liquid solution, the models account for the chemical speciation in the melt as calculated by MD simulations, and reproduce well phase equilibria in those systems. In particular, the models included monomeric and dimeric species to represent the physical nature of the ionic melt, which shows progressive oligomerisation with increasing AnCl₄ fraction. Our studies confirm that the melt becomes highly volatile at high AnCl₄ fractions, which is discussed in light of the results obtained herein.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128590"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262398","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":"An ESIPT-type fluorescent probe based on benzoquinoline for the detection of hypochlorite in living cells","authors":"Hongwei Zhao,&nbsp;Shijia Guo,&nbsp;Yazhou Jian","doi":"10.1016/j.molliq.2025.128609","DOIUrl":"10.1016/j.molliq.2025.128609","url":null,"abstract":"<div><div>Hypochlorite (ClO⁻), as key reactive oxygen species (ROS), plays significant roles in various pathological and physiological processes. Therefore, we report the design and synthesis of a novel fluorescent probe Bq-CN for the detection of ClO⁻. The probe incorporates 10-hydroxybenzoquinoline as the molecular backbone and diaminomaleonitrile as the recognition group, which reacts with hypochlorite ions to trigger a fluorescence “off-on” response. This probe enables rapid and specific recognition of ClO⁻, and it is not susceptible to interference substances. In addition, it was demonstrated that the probe has low cytotoxicity, can be used for imaging endogenous and exogenous ClO⁻ in living cells and zebrafish.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128609"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216976","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":"Investigation of CO2 sorption characteristics of imidazolium ionic liquid crystals","authors":"Grace E.B. Redwine ,&nbsp;Nicholas Strange ,&nbsp;Cullen Quine ,&nbsp;Noemi Leick ,&nbsp;Thomas Gennett","doi":"10.1016/j.molliq.2025.128524","DOIUrl":"10.1016/j.molliq.2025.128524","url":null,"abstract":"<div><div>This work is focused on advancing of the understanding the carbon dioxide (CO₂) sorption characteristics of imidazolium ionic liquid crystals based on the 1-alkyl-3-methylimidazolium (C_nmim) ionic liquid family. Specifically, the mechanism of sorption across the melting, liquid crystal, and isotropic liquid transitions is investigated for 1-tetradecyl-3-methylimidazolium tetrafluoroborate (BF₄⁻) and hexafluorophosphate (PF₆⁻). A unique reversible CO₂ occlusion was observed in 1-tetradecyl-3-methylimidazolium tetrafluoroborate (C₁₄mim BF₄) under rapid temperature quench from the liquid phases to the solid phase, while complete desorption occurred upon heating above the melting point (40 °C). In situ wide-angle x-ray scattering revealed that the lamellar structure of C₁₄mim BF₄ liquid crystal phases provides a high concentration of dynamically accessible anion and cation interaction sites for CO₂, facilitating CO₂ occlusion upon rapid solidification. The selective occlusion of CO₂ in C₁₄mim BF₄ suggests a new mechanism for CO₂ sorption processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128524"},"PeriodicalIF":5.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262401","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":"Dextran-based nanoparticles for co-delivery of doxorubicin and curcumin in chemo-photodynamic cancer therapy","authors":"Maria J.M. Carneiro ,&nbsp;Cláudio B.A. Paula ,&nbsp;Irisvan S. Ribeiro ,&nbsp;Raelle F. Gomes ,&nbsp;Jéssica M.T. Souza ,&nbsp;José D.B. Marinho Filho ,&nbsp;Ana J. Araújo ,&nbsp;Rosemayre S. Freire ,&nbsp;Jeanlex S. Sousa ,&nbsp;R.N. Costa Filho ,&nbsp;Judith P.A. Feitosa ,&nbsp;Regina C.M. de Paula","doi":"10.1016/j.molliq.2025.128574","DOIUrl":"10.1016/j.molliq.2025.128574","url":null,"abstract":"<div><div>Chemotherapy is one of the most widely used modalities in the treatment of several types of cancer, but the effectiveness of monotherapy is generally limited. To overcome these limitations, the combination of chemotherapy and photodynamic therapy (PDT) in nanocarrier systems has been investigated. In this study, nanoparticles co-incorporated with doxorubicin (DOX) and curcumin (CUR) were prepared for chemo-photodynamic therapy in cancer cells. DOX was conjugated to the dextran-g-PNIPAM copolymer (CP) via the Schiff base formation reaction, while CUR was co-incorporated by non-covalent interaction. The CP-DOX and CP-DOX/CUR nanoparticles showed good drug loading and sizes smaller than 90 nm. In addition, the CP-DOX/CUR nanoparticles exhibited pH-dependent release profiles and curcumin chemical stability tests showed that the nanoparticles protected curcumin from degradation processes. In vitro cytotoxicity assays showed that DOX- and DOX/CUR-loaded nanoparticles could inhibit the proliferation of colon cancer cells (HCT-116) and promote reduced cytotoxicity in non-tumor murine fibroblast cells (L929). Using PDT, DOX/CUR-loaded nanoparticles caused greater cytotoxicity compared to DOX-loaded nanoparticles. Therefore, DOX/CUR-loaded nanoparticles are promising to promote selective co-release of drugs in cancer cells and have potential use in chemo-photodynamic therapy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128574"},"PeriodicalIF":5.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216973","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 new method to create heavy-atom free small molecule photosensitizers based on α-unsubstituted BODIPY dyes","authors":"Sofya A. Dogadaeva ,&nbsp;Lubov A. Antina ,&nbsp;Alexander A. Ksenofontov ,&nbsp;Alexander A. Kalyagin ,&nbsp;Lubov V. Frantsuzova ,&nbsp;Olga A. Lodochnikova ,&nbsp;Mikhail B. Berezin ,&nbsp;Elena V. Antina","doi":"10.1016/j.molliq.2025.128608","DOIUrl":"10.1016/j.molliq.2025.128608","url":null,"abstract":"<div><div>Heavy-atom free BODIPY photosensitizer small molecules capable of forming triplet excited states <em>via</em> the intersystem crossing (ISC) process are critically important for various technologies: from biomedicine to photocatalysis. In this paper a comparative analysis of tetra- and pentamethyl-substituted BODIPY dyes (<strong>1</strong>–<strong>6</strong>) photosensitizing efficiency in various organic solvents solutions are presented. α-Unsubstituted BODIPY luminophores ability to forming triplet excited states <em>via</em> the intersystem crossing (ISC) process in the absence of heavy element atoms and donor substituents in the molecular structure has been demonstrated. Analysis of DFT calculations of tetramethyl- and pentamethyl-substituted BODIPY excited states showed, that the position of methyl substitutions plays major roles on the ΔE_S-T value and the efficiency of energy transfer to the triplet state and, accordingly, the photosensitization efficiency of <strong>1</strong>–<strong>6</strong> dyes. For the first time it has been shown that α,α-unsubstituted BODIPY <strong>1</strong> has a favorable combination of effective absorption (log<em>ε</em> from 4.55 to 4.64), fluorescence (<em>Փ</em>_fl varies from 47 to 66 %) and singlet oxygen generation (<em>Φ</em>_Δ varies from 14 to 40 %), long fluorescence lifetimes (<em>τ</em>_fl from 5.75 to 6.13 ns) and small Stokes shift (212 to 537 cm⁻¹) in various nature organic solvent solutions along with the small molecule size and synthesis simplicity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128608"},"PeriodicalIF":5.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154145","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":"Immobilization of Be2+ and Cu2+ by soils: Trapping behavior, quantitative model and quantum mechanism","authors":"Xi Zhang ,&nbsp;YouPeng Lu ,&nbsp;Meilin Zhu ,&nbsp;Caizhu Liu ,&nbsp;Zhu Zhu ,&nbsp;Qinghong Zeng ,&nbsp;Zhuangmei Li ,&nbsp;Yuhua Wu ,&nbsp;Jianbo Wu ,&nbsp;Hui Zhang ,&nbsp;Hongcun Bai","doi":"10.1016/j.molliq.2025.128620","DOIUrl":"10.1016/j.molliq.2025.128620","url":null,"abstract":"<div><div>Be²⁺ and Cu²⁺ ions from beryllium copper alloy processing pose significant environmental pollution risks due to their high toxicity. The immobilization of Be²⁺ by soil is an important link in understanding its pollution and also a core step in soil remediation after beryllium pollution. However, understanding the immobilization of Be²⁺ by soil is insufficient, particularly regarding the influence of soil texture, quantitative adsorption processes, and microscopic interaction mechanisms. This study systematically reveals the macroscopic and microscopic behaviors and mechanisms of Be²⁺ and Cu²⁺ ions in soils of different textures through batch adsorption experiments, mathematical models, material characterization, and quantum mechanical calculations It establishes a quantitative multi-scale framework addressing these gaps. Key findings include rapid Be²⁺ adsorption (about 30 mg/kg within 16 h), distinct pH-dependent patterns, and exothermic reactions. Adsorption kinetics followed the pseudo-second-order model (R² &gt; 0.99), while isotherms (Freundlich, Temkin, D-R) confirmed chemisorption dominance on heterogeneous surfaces. Characterization techniques revealed that clayey soils, with larger specific surface areas and active sites (Si<img>O, Al<img>O), facilitate immobilization via chemical bonding. Quantum calculations further confirmed the superior adsorption activity of kaolinite's Al-terminated surface for Be²⁺. This can be evidenced by the shorter Be<img>O bond length (1.589 Å) and larger adsorption energy, rationalizes the higher immobilization strength of Be²⁺ observed in experiments. This work provides profound insights into the multi-scale mechanisms of Be²⁺ immobilization in soils.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128620"},"PeriodicalIF":5.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216971","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":"Hydrogen peroxide as a green oxidant for transforming biorenewable carbohydrates into organic chemicals of industrial significance","authors":"Saikat Dutta","doi":"10.1016/j.molliq.2025.128618","DOIUrl":"10.1016/j.molliq.2025.128618","url":null,"abstract":"<div><div>Biorefinery processes continue to seek sustainable reagents for organic transformations, especially for redox reactions. The liquid-phase oxidation reactions employing aqueous hydrogen peroxide (AQHP) do not necessitate an overpressure of gaseous oxidants, require relatively mild conditions, and produce water and oxygen as innocuous byproducts. AQHP is increasingly used in biomass value-addition pathways, often in the presence of a suitable homogeneous or heterogeneous catalyst, for faster kinetics and improved selectivity. This work gives an account of the recent developments in using AQHP as a green oxidant to convert carbohydrates or carbohydrate-derived chemical intermediates into organic chemicals of industrial significance under chemocatalytic and chemoenzymatic conditions. Mechanistic insights, selectivity, and scalability of the oxidation reactions of carbohydrates and carbohydrate-derived chemical building blocks involving AQHP have been elaborated. The prospects and challenges associated with carbohydrate-centric biorefinery processes using AQHP as a green oxidant have been highlighted.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128618"},"PeriodicalIF":5.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262322","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":"Computational analysis of B, N, and S-doped coronene as an effective drug delivery system for the anti-cancer drug hydroxyurea","authors":"Mahabur Rahman Fahim ,&nbsp;Md Abu Shahid Chowdhury ,&nbsp;Kamal Hossain","doi":"10.1016/j.molliq.2025.128580","DOIUrl":"10.1016/j.molliq.2025.128580","url":null,"abstract":"<div><div>This study presents the investigation of doped-Coronene as a carrier for the delivery of the anticancer drug, Hydroxyurea. The efficacy of doped-Coronene as a carrier was examined through the analysis of various physicochemical and electronic properties, using density functional theory (DFT). All the geometries including drug, carriers and their complexes were optimized using the B3LYP functional with the 6–311++G(d,p) basis set. Here two different types of doped-Coronene were investigated against the Hydroxyurea drug: BN-doped Coronene (<span><math><msub><mi>C</mi><mn>18</mn></msub><msub><mi>H</mi><mn>12</mn></msub><msub><mi>B</mi><mn>3</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math></span>) and BNS-doped Coronene (<span><math><msub><mi>C</mi><mn>21</mn></msub><msub><mi>H</mi><mn>12</mn></msub><mi>BNS</mi></math></span>). Both <span><math><msub><mi>C</mi><mn>18</mn></msub><msub><mi>H</mi><mn>12</mn></msub><msub><mi>B</mi><mn>3</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math></span> and <span><math><msub><mi>C</mi><mn>21</mn></msub><msub><mi>H</mi><mn>12</mn></msub><mi>BNS</mi></math></span> physisorbed Hydroxyurea, with adsorption energies of −82.97 kJ/mol and −80.42 kJ/mol, respectively. Frontier molecular orbitals (FMO) analysis revealed that charge was transferred from the Hydroxyurea to the carrier during the complex formation process. The analogous properties of the Hydroxyurea drug were further validated by electron localization function (ELF) and electrostatic potential (ESP) measurement. Moving further, the charge decomposition analysis (CDA) was explored to provide a more detailed understanding of charge-transfer mechanism. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses identified weak van der Waals forces, attractive interactions, and low electron density at bond critical points, supporting easy drug detachment at the target site. In the solvent phase, adsorption energies decreased significantly, −35.55 kJ/mol for <span><math><mi>HU</mi><mo>@</mo><msub><mi>C</mi><mn>18</mn></msub><msub><mi>H</mi><mn>12</mn></msub><msub><mi>B</mi><mn>3</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math></span> and −35.10 kJ/mol for <span><math><mi>HU</mi><mo>@</mo><msub><mi>C</mi><mn>21</mn></msub><msub><mi>H</mi><mn>12</mn></msub><mi>BNS</mi></math></span>. This indicates that Hydroxyurea is likely to be released more easily in a physiological environment. Global reactivity descriptors and dipole moment values yielded favorable stability and reactivity for drug delivery applications. Overall, our computational analysis suggests that doped-Coronene could be a potential candidate for the delivery of Hydroxyurea.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128580"},"PeriodicalIF":5.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262319","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}