Journal of Molecular Liquids最新文献

{"title":"Development and characterization of a polymeric nanocomposite based on hydroxyethyl cellulose with montmorillonite and bioactive glass nanostructures for bone regeneration","authors":"Daniel Moro Druzian ,&nbsp;Giovana Kolinski Cossettin Bonazza ,&nbsp;Alencar Kolinski Machado ,&nbsp;Yolice Patricia Moreno Ruiz ,&nbsp;Giovani Pavoski ,&nbsp;Jorge Alberto Soares Tenório ,&nbsp;Denise Crocce Romano Espinosa ,&nbsp;Rúbia Young Sun Zampiva ,&nbsp;Marco Rossi ,&nbsp;William Leonardo da Silva","doi":"10.1016/j.molliq.2026.129232","DOIUrl":"10.1016/j.molliq.2026.129232","url":null,"abstract":"<div><div>Objective: In this study, a novel polymeric nanocomposite (HEC@nMMT/nBV-nMgO) based on hydroxyethyl cellulose (HEC), and montmorillonite and bioactive glass nanostructures (nMMT/nBV-nMgO) as nanoreinforcement was developed. Methods: The HEC@nMMT/nBV-nMgO was developed using an in situ polymerization method followed by freeze-drying for bone regeneration and underwent extensive physical, chemical, mechanical, and biological evaluations. Results: CCRD 2² results indicated an optimal formulation of [HEC] = 1.50 w w⁻¹ and [nMMT/nBV-nMgO] = 0.12 w w⁻¹, aiming to balance mechanical strength and bioactivity. The incorporation of nMMT/nBV-nMgO into the HEC matrix provided enhanced mechanical strength (Young's modulus of 72.524 MPa) with a maximum elongation of 10.09 % based on the actual curve. The HEC@nMMT/nBV-nMgO was non-toxic to OFCOL II cells, increased alkaline phosphatase enzymatic activity during in vitro osteogenic differentiation, and exhibited a stable biodegradation profile of 65.70 % with the release of Si⁴⁺, Al²⁺, F⁻, Mg²⁺, Ca²⁺, Na⁺, K⁺, and PO₄³⁻ ions. Conclusions: The HEC@nMMT/nBV-nMgO provides a novel approach to improve mechanical reinforcement and osteogenic activity without compromising its structure or biocompatibility, making it a potential application for bone regeneration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129232"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923380","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":"Thermal conductivity of graphene nanofluids via defect engineering: a computational approach","authors":"Gabriel J. Olguin-Orellana ,&nbsp;María B. Camarada ,&nbsp;German J. Soldano ,&nbsp;Jans Alzate-Morales ,&nbsp;Marcelo M. Mariscal","doi":"10.1016/j.molliq.2025.129220","DOIUrl":"10.1016/j.molliq.2025.129220","url":null,"abstract":"<div><div>We present a molecular dynamics study on the thermal conductivity (<span><math><mi>κ</mi></math></span>) of graphene-based nanofluids, examining monolayer (mG), bilayer (bG), and trilayer (tG) graphene immersed in liquid argon. At 300 K, pristine mG displayed the highest <span><math><mi>κ</mi></math></span> = 2700 W/mK, confirming its outstanding phonon transport capacity. Introducing 5% centralized vacancies (mG5C) reduced <span><math><mi>κ</mi></math></span> to 2257 W/mK, whereas decentralized defects (mG5D) caused a steeper decline to 2080 W/mK. The random-defect configuration (mG5R) exhibited an even stronger suppression, reaching only 1824 W/mK, which highlights the disruptive effect of stochastic defect topology on phonon propagation. Increasing the vacancy concentration to 15% further reduced the thermal response: <span><math><mi>κ</mi></math></span> dropped to 1847 W/mK for mG15C and to 1647 W/mK for mG15D. This systematic reduction demonstrates that both defect density and spatial distribution critically modulate phonon scattering. The same tendency was maintained throughout the 100–800 K range and was reproduced in the bG and tG models.</div><div>To elucidate the underlying mechanisms, we computed the vibrational density of states (VDOS) from velocity autocorrelation functions. Defective models exhibited the suppression of high-frequency phonon modes ( 50 THz) and an enhancement of low-frequency localized vibrations (<span><math><mo>&lt;</mo></math></span> 30 THz), indicating increased phonon scattering and confinement of vibrational modes. Radial distribution function (RDF) analysis revealed that centralized defects promote more ordered argon layering near the graphene surface, enhancing interfacial thermal coupling. In contrast, decentralized vacancies reduced this structural order and likely increased interfacial resistance.</div><div>These findings demonstrate that thermal conductivity in graphene nanofluids can be tuned through defect engineering, balancing intrinsic phonon transport with interfacial coupling. This provides valuable guidance for optimizing nanofluids in thermal management technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129220"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923375","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":"Polyoxometalate-driven structural reorganization in PNIPAM-grafted tetronic® T1107: from micelles to vesicle-like morphologies","authors":"Ritika Bhattacharya ,&nbsp;Tushar Patel ,&nbsp;T. Nguyen ,&nbsp;Shin-ichi Yusa ,&nbsp;Vijay Patel ,&nbsp;Jigisha Parikh ,&nbsp;Debes Ray ,&nbsp;Vinod Aswal ,&nbsp;Mehul Khimani ,&nbsp;Paresh Parekh","doi":"10.1016/j.molliq.2025.129207","DOIUrl":"10.1016/j.molliq.2025.129207","url":null,"abstract":"<div><div>A novel pentablock copolymer, T1107–PNIPAM₁₇₁ (TN171), was synthesized by grafting thermoresponsive poly(<em>N</em>-isopropylacrylamide) (PNIPAM) onto both termini of Tetronic® T1107, a four-armed ethylene oxide–propylene oxide (EO–PO) star block copolymer, using atom transfer radical polymerization (ATRP). The thermal responsiveness of TN171 in aqueous media was investigated using UV–Visible spectroscopy, high-sensitivity differential scanning calorimetry (HSDSC), and ¹H NMR spectroscopy. A single cloud-point temperature (T_cloud ≈ 35 °C) was observed, corresponding to the cooperative dehydration of both PPO and PNIPAM segments. The conformational behavior and temperature-dependent self-assembly of the copolymers were explored via dynamic light scattering (DLS), small-angle neutron scattering (SANS), and transmission electron microscopy (TEM). While native T1107 showed a transition from unimers to spherical micelles with increasing temperature, accompanied by a shift from bimodal to unimodal size distributions, TN171 consistently displayed a unimodal profile across the studied temperature range. SANS measurements confirmed that TN171 largely remains in a unimeric or loosely aggregated state across the studied temperature range, suggesting that PNIPAM end-blocks significantly alter its assembly dynamics. Further, interactions of T1107 and its PNIPAM-grafted derivative, TN171, with Keggin-type polyoxometalates (POMs)—phosphotungstic acid (H₃PW₁₂O₄₀, PTA) and phosphomolybdic acid (H₃PMo₁₂O₄₀, PMA)—were systematically investigated using spectroscopic and scattering techniques. Compared to the native Tetronic® T1107, which forms conventional spherical micelles, and PNIPAM homopolymers, which exhibit simple coil–globule transitions, the TN171 displayed a markedly enhanced structural adaptability upon POM complexation. POMs preferentially associated with PPO domains in T1107 and with both PPO and PNIPAM segments in TN171 through synergistic chaotropic and hydrophobic effects, driving hierarchical reorganization into larger, low-density, vesicle-like assemblies. Among the two POMs, PTA induced more pronounced aggregation and curvature transitions than PMA, attributable to its higher polarizability and oxophilicity. Overall, the study demonstrates that PNIPAM functionalization modulates the self-assembly pathway of Tetronic® T1107 and that POM complexation offers a versatile strategy for constructing adaptive polymer–inorganic hybrid nanostructures of potential biomedical and nanotechnological relevance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129207"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923376","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":"Mixture of zwitterionic sulfobetaine and anionic polyoxyethylenated sulfate derived from coconut oil: Difference in micellization behavior induced by glycerol and glycol","authors":"Jin Long Xu ,&nbsp;Zhao Hua Ren ,&nbsp;Ying Peng ,&nbsp;Yu Bai ,&nbsp;Zhou Wen Lu ,&nbsp;Wen Di Yang","doi":"10.1016/j.molliq.2025.129178","DOIUrl":"10.1016/j.molliq.2025.129178","url":null,"abstract":"<div><div>The micellization behavior of mixture of two coconut oil based surfactants (zwitterionic amidopropyl hydroxysultaine and anionic polyoxyethylenated sulfate) was investigated using three techniques of the surface tension, the conductivity and the fluorescence spectra in two aqueous solutions containing glycerol and glycol, and the effect of alcohol on the interaction between two surfactants was discussed. Some thermodynamic models (including the pseudophase separation model, the Clint's model, the Rubingh's model, etc.) were adopted to estimate the related micellization parameters. In presence of glycerol or glycol, the synergistic and nonideal interaction between two surfactants depends largely on the composition in bulk solution. The steric hindrance, electrostatic interaction between two surfactants and the hydration of molecular chain, etc. are used to account for the intermolecular behavior. Alcohols with different dielectric constants induce the change of cohesive energy density of bulk solution and then influence the conformation and the hydration behavior of surfactant molecule, consequently changing the micellization process. In comparison to the case of glycol, the presence of glycerol promotes the incorporation of zwitterionic surfactant into mixed micelle in solutions enriched in anionic surfactant and while the reverse tendency appears in other solutions. Consequently, the optimum mixing ratio is about 0.63 in presence of glycerol and while it is delayed to about 0.70 on adding glycol. The fluorescence probing also is adopted to discuss the micellization process based on the aggregation number and the pyrene 1:3 ratio. The excess free energy change indicates a spontaneous process of micellization and again confirms the more advantage in presence of glycerol relative to that in water-glycol. These findings are to understand the micellization process and further to provide some foundational data for the design of surfactant formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129178"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923381","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":"Dedicated to the Memory of Dr hab. Inż. Małgorzata Jasiurkowska-Delaporte, Professor at IFJ PAN","authors":"Mário T.S. Rosado ,&nbsp;Ewa Juszyńska-Gałązka","doi":"10.1016/j.molliq.2026.129326","DOIUrl":"10.1016/j.molliq.2026.129326","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129326"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147421203","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":"Physicochemical, ultrasonic, transport and UV spectral investigations of l-ascorbic acid in aqueous [Bmim][Cl]/[Bmim][BF4] media at several temperatures and concentrations","authors":"Brij Mohan ,&nbsp;Richu ,&nbsp;Anil Kumar ,&nbsp;Ashwani Kumar","doi":"10.1016/j.molliq.2025.129209","DOIUrl":"10.1016/j.molliq.2025.129209","url":null,"abstract":"<div><div>Herein, the current research is concerned with the appraisal of physicochemical behavior of <span>l</span>-ascorbic acid in H₂O as well as (0.05, 0.10 and 0.15 mol.kg⁻¹) [Bmim][Cl]/[Bmim][BF₄] + H₂O media at distinct temperatures commencing 293.15 K to 313.15 K and investigational pressure, <em>P</em> = 0.1 MPa. The physicochemical properties have been studied for the interpretation of various probable interactions prepondering in the premeditated mixtures. For all the investigated solutions, the insinuated density, velocity of sound and dynamic viscosity values have been employed for the determination of several parameters like apparent molar volume (<em>V</em>_<em>φ</em>), apparent molar isentropic compression (<em>K</em>_{<em>φ,s</em>}), limiting apparent molar volume (<em>V</em>^<em>0</em>_<em>φ</em>), limiting apparent molar isentropic compression (<em>K</em>^<em>0</em>_{<em>φ,s</em>}), limiting apparent molar volume of transfer <em>(∆</em>_<em>tr</em><em>V</em>^<em>0</em>_<em>φ</em>), limiting apparent molar isentropic compression of transfer (<em>∆</em>_<em>tr</em><em>K</em>^<em>0</em>_{<em>φ,s</em>}), limiting apparent molar expansibility (<em>E</em>^<em>0</em>_<em>φ</em>), viscosity <em>A</em>, <em>B</em>-coefficients, (<em>∂</em>^<em>2</em><em>V</em>^<em>0</em>_<em>φ</em><em>/∂T</em>^<em>2</em>), <span><math><mrow><mfrac><mi>dB</mi><mrow><mspace></mspace><mi>dT</mi></mrow></mfrac></mrow></math></span> and thermodynamic properties (<span><math><mrow><msubsup><mi>Δμ</mi><mn>1</mn><mn>0</mn></msubsup><mo>,</mo><msubsup><mi>Δμ</mi><mn>2</mn><mn>0</mn></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mi>ΔH</mi><mn>2</mn><mn>0</mn></msubsup></mrow></math></span>, <em>T</em><span><math><mrow><msubsup><mi>ΔS</mi><mn>2</mn><mn>0</mn></msubsup></mrow></math></span>) at distinct temperatures. From the obtained results, it has been manifested that there is a progression in solute-IL interactions with increase in concentration of IL. Further, on evaluation of the results of <span><math><mrow><mfrac><mi>dB</mi><mrow><mspace></mspace><mi>dT</mi></mrow></mfrac></mrow></math></span> and (<em>∂</em>^<em>2</em><em>V</em>^<em>0</em>_<em>φ</em><em>/∂T</em>^<em>2</em>), it has been figured out that <span>l</span>-ascorbic acid shows structure breaking behavior in the chosen solvent media. Additionally, via UV-vis spectral examination, it has been conceded that there is supremacy of effective hydrophilic interactions amid <span>l</span>-ascorbic acid and [Bmim][Cl]/[Bmim][BF₄] in the prepared mixtures which is in synchronization with the outcomes of other physicochemical studies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129209"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895845","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":"Asymmetric pillar[5]arene molded molecular system with azo cloud for liquid crystalline and reversible light-modulated photo tuning properties","authors":"Parth Parmar ,&nbsp;Shraddha Amipara ,&nbsp;Vinay S. Sharma ,&nbsp;Soyeb Pathan ,&nbsp;Hitendra Mali ,&nbsp;Priyanka Yadav ,&nbsp;Pranav S. Shrivastav","doi":"10.1016/j.molliq.2026.129236","DOIUrl":"10.1016/j.molliq.2026.129236","url":null,"abstract":"<div><div>Pillar[5]arene substituted azo-based supramolecules <strong>(P5AH</strong>_{<strong>1</strong>}<strong>-P5AH</strong>_{<strong>4</strong>}<strong>)</strong> with alkyl spacer and terminal alkyl chains substituted ester group was designed and synthesized. Liquid crystalline properties of the synthesized pillar[5]arene macrocycles were investigated by POM and DSC observations. Each of the four compounds displays enantiotropic nematic liquid crystalline behavior with photoresponsive properties. All four asymmetric macrocyclic compounds show broad temperature range of mesophase at 106.5, 89.3, 88.5, and 78.1 °C. All four supramolecules show broad thermal stability as studied by TGA analysis. The azo-based molecular system shows excellent photophysical properties in solution as well as solid thin film as confirmed by UV and NMR study. The photoswitching study revealed that the compounds undergo rapid <em>trans</em> to <em>cis</em> isomerization within approximately 10–12 min, whereas the reverse <em>cis</em> to <em>trans</em> conversion required nearly 1.5 h to return to the initial state. Upon isomerization, the liquid crystalline phases of compounds <strong>P5AH</strong>_{<strong>1</strong>} and <strong>P5AH</strong>_{<strong>4</strong>} were disrupted due to the formation of an asymmetric mixture of <em>cis</em> and <em>trans</em> isomers. Interestingly, both compounds demonstrated reversible liquid crystalline characteristics, showing good phase recovery upon repeated photoisomerization cycles. These photoresponsive liquid crystalline macrocycles exhibit properties that make them promising candidates for future optical device applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129236"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923086","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":"Following the footprints of aggregation in aniline and normal alkanols","authors":"Haiyan Fan ,&nbsp;Utkirjon Holikulov ,&nbsp;Bekzod Khudaykulov ,&nbsp;Zarina Yelemessova ,&nbsp;Ali Ghanadzadeh Gilani ,&nbsp;Enrico Benassi","doi":"10.1016/j.molliq.2026.129238","DOIUrl":"10.1016/j.molliq.2026.129238","url":null,"abstract":"<div><div>Polyaniline is one of the most promising conducting polymers, and its synthesis demands a detailed understanding of aniline's (ANL) interactions with solvents. Herein, the intermolecular interactions formed between ANL and a series of <em>n</em>-alkanols (AlkOH) — <em>viz.</em> methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, and 1-octanol — were investigated using vibrational spectroscopy (FT-IR and Raman) and UV–Vis fluorescence spectroscopy, quantum mechanical calculations, and morphological characterisation. These systems exhibit considerable complexity due to the potential coexistence of ANL-ANL dimers in multiple configurations, both with and without alcohol participation. Spectroscopic analyses confirmed the formation of tri-molecular <strong>[ANL·(AlkOH)₂]</strong> clusters, with methanol (MeOH) displaying unique behaviour compared to longer-chain alkanols. In the <strong>[ANL·(MeOH)₂]</strong> cluster, one MeOH molecule adopts a perpendicular orientation of its OH group relative to the aniline phenyl ring, while the second MeOH forms a Me–O(H)⋯HNH–C₆H₅ hydrogen bond. For other alkanols, a different <strong>[ANL·(AlkOH)₂]</strong> configuration was identified, wherein aniline bonds simultaneously to two alcohol molecules <em>via</em> its amino hydrogen atoms. Although alternative clusters (<em>e.g.</em>, <strong>[ANL₂·AlkOH]</strong> or <strong>[ANL₂·(AlkOH)₂]</strong>) could theoretically exist, vibrational spectroscopy data did not provide sufficient evidence for their significant populations. Both <strong>[ANL·(AlkOH)₂]</strong> cluster types exhibited distinct molecular electrostatic potentials (positive and negative regions), likely promoting inter-cluster interactions and subsequent aggregation. SEM imaging revealed a predominant circular morphology (ranging from hundreds of nanometers to several micrometers) across all six systems. A secondary morphological feature was observed in all cases except the ANL-MeOH system. Moreover, the aggregation was characterised by the fluorescence of all six binary mixtures at <em>x</em>_ANL = 0.1, corroborating the hypothesis of aggregation and heterogeneity/anisotropy of the binary systems. This study provides the first molecular-level model, revealing two distinct structural classes of trimolecular <strong>[ANL·(AlkOH)₂]</strong> clusters that explain the observed macroscopic aggregation and morphological features.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129238"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923513","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":"Wettability-driven boiling transitions in nanochannels from molecular dynamics study","authors":"Md. Nurannabi Miah ,&nbsp;Muhammad Rizwanur Rahman ,&nbsp;Mohammad Nasim Hasan","doi":"10.1016/j.molliq.2025.129217","DOIUrl":"10.1016/j.molliq.2025.129217","url":null,"abstract":"<div><div>Phase-change heat transfer in liquids has gained significant importance with the growing demand for efficient thermal management in compact, high-heat-flux devices. Nanochannel boiling offers a promising approach to overcoming the limitations imposed by reduced dimensions and elevated heat densities. In this study, molecular dynamics simulations are used to examine the influence of heater length (<em>H</em>_{<em>length</em>}) and solid-fluid interaction potentials (<em>W</em>_<em>phi</em>/<em>W</em>_<em>pho</em>) on the phase-change heat transfer characteristics of bubble-induced nanochannel flow. The results reveal that bubble nucleation initiates when the local kinetic energy surpasses the potential energy, effectively reducing the total energy to zero at that location. A surrounding region of particles in the liquid phase with elevated potential energy is observed near the bubble nucleus, which promotes both nucleation and subsequent heat transfer. Among the considered configurations, the longest heater (<em>H</em>_<em>200</em>) under hydrophilic wetting conditions (<em>W</em>_<em>phi</em>) enables the earliest bubble nucleation, attributed to its enhanced ability to overcome energy barriers due to higher thermal efficiency. As the heater surface area increases, more fluid molecules interact directly with the heated surface, leading to heat accumulation at multiple sites, contrasting with the localized accumulation observed in shorter heaters. This spatial distribution results in a transition from a smooth, well-structured bubble propagation pattern for the shortest heater to a more chaotic and random propagation behavior as heater length increases. Under hydrophilic conditions, a distinct nonevaporating layer, characterized by fluid atoms with minimal potential energy, is consistently identified at the heater surface. This layer significantly enhances both energy transfer and bubble propagation. In contrast, hydrophobic surfaces exhibit delayed nucleation, and a pronounced vapor shielding effect, especially in case of longer heater lengths, which markedly hampers heat transfer. This study offers a molecular-scale understanding of the involved interplay between heater geometry and wetting behavior in bubble-induced nanochannel flows, providing valuable guidance for the design of efficient nanoscale thermal management systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129217"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923510","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":"Light polarization control properties of long-pitch translationally invariant cholesterics with homeotropic boundary conditions","authors":"Tatevik Sarukhanyan ,&nbsp;Mushegh Rafayelyan ,&nbsp;Andrey Malinchenko ,&nbsp;Ashot Gevorgyan ,&nbsp;Anushavan Makaryan ,&nbsp;Roma Alaverdyan ,&nbsp;Rafik Hakobyan","doi":"10.1016/j.molliq.2025.129218","DOIUrl":"10.1016/j.molliq.2025.129218","url":null,"abstract":"<div><div>Cholesteric liquid crystals with long pitch and externally controlled conditions present unique opportunities for manipulating the polarization state of the light. In this paper, the optical properties of long-pitch cholesterics with homeotropic boundary conditions have been investigated theoretically and experimentally. A translationally invariant helical configuration has been obtained for less than critical thicknesses, where the molecular alignment is fully homeotropic, by applying an electric field. It has been shown that at certain discrete values of the applied voltages, the rotation of the polarization plane of incident linearly polarized light does not depend on either the polarization angle of the incident light or the wavelength of the light, at least in the 400–600 nm range and in the 172.5 × 172.5 μm cell area. We investigate how spatial variations within a liquid-crystal cell can influence the polarization of transmitted light and explore the possibility of achieving controllable polarization states using a single cell. These results highlight the potential of such systems for use in tunable photonic elements and advanced polarization control devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129218"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923509","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}