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Corrigendum to “Selective detection of aqueous and cellular copper (II) ion via Coumarin-based AIEgen through aggregation shift” [J. Mol. Liquids 440 (2025) 128973] “基于香豆素的AIEgen通过聚集移位选择性检测水和细胞铜(II)离子”的更正[J]。Mol.液体440 (2025)128973]
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-01 DOI: 10.1016/j.molliq.2025.129030
Narayan Murmu , Kalpanarani Dash , Sukanya Mandal , Monalisa Mishra , Gokarneswar Sahoo , Satya Narayan Sahu
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引用次数: 0
Retraction notice to “Core-shell structured Ag-HAp@Bi2S3 as effective S-scheme heterojunction photocatalyst: Induced with internal polarization electric field effect and co-catalyst fashions” [J. Mol. Liquids 399 (2024) 124423] “核壳结构Ag-HAp@Bi2S3作为有效的s型异质结光催化剂:由内极化电场效应和共催化剂方式诱导”的撤回通知[J]。Mol.液体399 (2024)124423]
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-01-01 DOI: 10.1016/j.molliq.2025.129088
Mohammad Chahkandi , Mahboobeh Zargazi , Khadijeh Boland Ghiasabadi , Jin Suk Chung
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引用次数: 0
Nickel complex of camphor-substituted tetrapyrazinoporphyrazine as an inducer of helical liquid crystalline phase 樟脑取代的四吡嗪卟啉镍配合物作为螺旋液晶相的诱导剂
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129193
Vladimir Burmistrov, Igor Novikov, Viktor Aleksandriiskii, Alina Budanova, Alexandr Semeikin
In this study, the ability of the chiral tetracamphor derivative of tetrapyrazinoporphyrazine (Ni(−)TСPyzPz) to induce a helical liquid crystalline phase in a nematic mixture of alkoxycyanobiphenyls is investigated. Based on quantum chemistry and UV/Vis CD spectroscopy, it was shown that the chirality of (Ni(−)TCPyzPz) in chloroform solutions depends significantly on its association, leading to the appearance of a noticeable dipole moment. The H-dimer («face-to-face») is the most stable. Using polarisation microscopy, the formation of the fingerprint texture and Newton interference rings was recorded after the introduction of (Ni(−)TСPyzPz) into the nematic mixture of alkoxycyanobiphenyls CB-2. Clearing temperatures, helical pitch, and helical twisting power (HTP) were measured. The high efficiency of helix induction under the action of (Ni(−)TСPyzPz) (maximum HTP value 87.7 μm−1) was found, decreasing with increasing dopant concentration due to its association. The dichroic ratio of Q-band absorption and the order parameter of (Ni(−)TСPyzPz) were measured by polarisation spectroscopy. The CD spectra of the dopant in the CB-2 mixture were obtained, the values of the molar circular dichroism coefficient and the g-factor of the Q-band dissymmetry were calculated. The g value in LC was shown to be 147 times greater than in the chloroform solution as a result of the amplification of chirality in the anisotropic medium. An increase in circular dichroism with a rise in the number of nematic LC molecules in the solvation shell was shown by the quantum chemistry method.
在这项研究中,研究了四吡嗪卟啉(Ni(−)TСPyzPz)的手性四脑衍生物在烷氧基氰联苯的向列相混合物中诱导螺旋液晶相的能力。基于量子化学和紫外/可见CD光谱,表明(Ni(−)TCPyzPz)在氯仿溶液中的手性主要取决于其缔合,导致出现明显的偶极矩。h二聚体(“面对面”)是最稳定的。利用偏光显微镜,将(Ni(−)TСPyzPz)引入到烷氧基氰联苯CB-2的向列相混合物中,记录了指纹纹理和牛顿干涉环的形成。测量了清洗温度、螺旋节距和螺旋扭转力(HTP)。在(Ni(−)TСPyzPz)作用下,螺旋感应效率较高(HTP最大值为87.7 μm−1),但随着掺杂浓度的增加,HTP随掺杂浓度的增加而降低。用偏振光谱法测定了q波段吸收的二向色比和(Ni(−)TСPyzPz)的序参量。得到了掺杂剂在CB-2混合物中的CD光谱,计算了掺杂剂的摩尔圆二色系数和q带不对称性的g因子。由于各向异性介质中手性的放大,LC中的g值比氯仿溶液中的大147倍。量子化学方法表明,随着溶剂化壳中向列相LC分子数量的增加,圆二色性增加。
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引用次数: 0
Why 1,3,5-Trichloro-2,4-dinitrobenzene (TCDNB) is more soluble in nitric acid than in sulfuric acid: Thermodynamic analysis and molecular dynamics simulation 为什么1,3,5-三氯-2,4-二硝基苯(TCDNB)在硝酸中比在硫酸中更容易溶解:热力学分析和分子动力学模拟
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129185
Xinyue Chen , Wei Feng , Zhengyue Liang , Zichao Guo , Liping Chen , Wanghua Chen
1,3,5-Trichloro-2,4-dinitrobenzene (TCDNB) is an important intermediate for energetic materials. This study determined the solubility of TCDNB in binary solvent systems (nitric acid + water, sulfuric acid + water) over the temperature range of 293.15 to 323.15 K under atmospheric pressure. The solubility of TCDNB was observed to increase with both rising nitric acid concentration and elevated temperature. Its dissolution behavior was examined within the temperature ranges of 293.15–323.15 K and 293.15–363.15 K, respectively. In both systems studied, solubility exhibited a marked increase with rising temperature. The mole fraction solubility rose from 3.86 × 10−2 at 293.15 K to 7.45 × 10−2 at 323.15 K—representing an approximately 1.93-fold increase over the 30 K temperature interval. Solubility data were well correlated by the modified Apelblat equation, Yaws equation and Jouyban-Acree model, and the modified Apelblat equation achieved the best fitting results (ARD = 1.68 × 10−2, RMSD = 3.87 × 10−2). Furthermore, the mechanisms through which intermolecular interactions influence the solubility of TCDNB in mixed solvents were probed applying Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations. Both nitric acid and sulfuric acid molecules are capable of engaging with TCDNB through OH-ON hydrogen bonding, an interaction that constitutes the key factor in promoting its dissolution. Furthermore, the robust OH-OH hydrogen bonding between nitric acid and water molecules reduces TCDNB solubility in the mixed solvent. Meanwhile, Sulfuric acid molecules form stable three-dimensional network structures via strong OH-OS hydrogen bonds, which are difficult to disrupt, significantly diminishing TCDNB solubility in sulfuric acid. This work offers a microscopic perspective for subsequent studies on the correlation between TCDNB's solubility and its molecular structure, which is instrumental in advancing its industrial-scale manufacturing and utilization.
1,3,5-三氯-2,4-二硝基苯(TCDNB)是含能材料的重要中间体。本研究测定了TCDNB在二元溶剂体系(硝酸+水、硫酸+水)中的溶解度,温度范围为293.15 ~ 323.15 K,常压下。TCDNB的溶解度随硝酸浓度的升高和温度的升高而增加。分别在293.15 ~ 323.15 K和293.15 ~ 363.15 K的温度范围内考察了其溶解行为。在研究的两种体系中,溶解度都随着温度的升高而显著增加。摩尔分数溶解度从293.15 K时的3.86 × 10−2上升到323.15 K时的7.45 × 10−2,在30 K温度区间内增加了约1.93倍。修正后的Apelblat方程、Yaws方程和Jouyban-Acree模型对溶解度数据的拟合效果较好,其中修正后的Apelblat方程拟合效果最佳(ARD = 1.68 × 10−2,RMSD = 3.87 × 10−2)。此外,应用密度泛函理论(DFT)计算和分子动力学(MD)模拟,探讨了分子间相互作用影响TCDNB在混合溶剂中溶解度的机理。硝酸和硫酸分子都能通过OH-ON氢键与TCDNB发生作用,这是促进TCDNB溶解的关键因素。此外,硝酸和水分子之间牢固的OH-OH氢键降低了TCDNB在混合溶剂中的溶解度。同时,硫酸分子通过强OH-OS氢键形成稳定的三维网络结构,难以破坏,显著降低了TCDNB在硫酸中的溶解度。本研究为后续研究TCDNB的溶解度与其分子结构之间的关系提供了微观视角,有助于推进其工业规模的制造和利用。
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引用次数: 0
Exploring the molecular recognition between FpvA and colicin E9 immunity protein for disrupting FpvA-mediated Iron uptake in Pseudomonas aeruginosa: an advanced computational study 探索FpvA和colicin E9免疫蛋白之间的分子识别,以破坏铜绿假单胞菌中FpvA介导的铁摄取:一项先进的计算研究
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129216
Rihaf Alfaraj, Fai Alkathiri
Confronted with the challenge of antibiotic resistance in the opportunistic pathogen Pseudomonas aeruginosa (P. aeruginosa), this study explores a novel anti-virulence strategy targeting the bacterium's critical iron-acquisition machinery. This study hypothesizes that a protein ligand based on the Colicin E9 immunity protein (Im9) scaffold can specifically target the extracellular face of P. aeruginosa's ferripyoverdine receptor A (FpvA), blocking pyoverdine uptake or inhibiting its transport, thereby disrupting receptor function. Plausible binding could hinder ferripyoverdine binding or lock the receptor, preventing the TonB-dependent conformational changes needed for iron translocation. A comprehensive workflow encompassing docking, molecular dynamics (MD) simulation, and binding energy assessment was implemented to elucidate the interaction mechanism. The docking results showed differences in binding stability and orientation and were further evaluated through 500 ns MD simulations, which illustrated the dynamic behavior of the complexes. The best blind and directed molecular docking approaches were found to show strong affinity, with GOAP scores of −94,908.37 and −95,060.13, respectively. Moreover, the binding affinities calculated by the MMGBSA method from PRODIGY and MD simulations were −12.80 and −14.54 kcal/mol for best blind docking, and −14.60 and −9.27 kcal/mol for best directed docking, respectively. A higher binding affinity on the negative scale strongly suggests a significant association in both static and dynamic states. Hence, this study enhances the understanding of bacterial iron uptake, aids antimicrobial strategy development, provides an atomic model of the FpvA-Im9 complex, identifies key binding factors, and evaluates its stability, serving as a blueprint for designing new therapeutics against P. aeruginosa.
面对机会致病菌铜绿假单胞菌(P. aeruginosa)的抗生素耐药性挑战,本研究探索了一种针对细菌关键铁获取机制的新型抗毒策略。本研究假设基于Colicin E9免疫蛋白(Im9)支架的蛋白质配体可以特异性靶向P. aeruginosa的铁吡啶受体a (FpvA)的细胞外表面,阻断pyoverdine摄取或抑制其运输,从而破坏受体功能。合理的结合可能会阻碍铁嘧啶结合或锁定受体,从而阻止铁易位所需的tonb依赖性构象变化。通过对接、分子动力学(MD)模拟和结合能评估等综合工作流程来阐明相互作用机制。对接结果显示了结合稳定性和取向的差异,并通过500 ns MD模拟进一步评估了配合物的动力学行为。结果表明,最佳的盲分子对接和定向分子对接方法具有较强的亲和性,GOAP得分分别为- 94,908.37和- 95,060.13。此外,根据PRODIGY和MD模拟,MMGBSA方法计算出的最佳盲对接结合亲和度分别为- 12.80和- 14.54 kcal/mol,最佳定向对接的结合亲和度分别为- 14.60和- 9.27 kcal/mol。在负尺度上较高的结合亲和力强烈表明在静态和动态状态下都有显著的关联。因此,本研究增强了对细菌铁摄取的理解,有助于抗菌策略的开发,提供了FpvA-Im9复合物的原子模型,确定了关键结合因子,并评估了其稳定性,为设计针对铜绿假单胞菌的新疗法提供了蓝图。
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引用次数: 0
Critical role of proton transfer in CO2 absorption by aqueous piperazine: a computational study 质子转移在水相哌嗪吸收CO2中的关键作用:计算研究
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129215
Shivam Rawat, C.N. Ramachandran
The role of water in many aqueous phase reactions is crucial and multifaceted. Amine scrubbing is one of the important CO2 sorption processes that exploits water as a solvent. Water enhances the solubility and diffusion of CO2 in the aqueous amines and facilitates amines to absorb CO2 effectively. In the present study, the mechanism of proton transfer involved in CO2 absorption by piperazine (C4N2H10) is investigated using density functional theory, highlighting the critical role of water in CO2 capture. The mechanism of the absorption of CO2 by piperazine is explored in the presence of varying numbers of water molecules. Our investigations showed that water molecules form bridges and facilitate the transfer of a proton from the nitrogen of piperazine to the nearby proton-deficient site in the complex. The findings revealed that water molecules provide channels of rapid proton transfer, an insight further supported by Natural Bond Orbital (NBO) analysis and AIMD-based metadynamics simulations.
水在许多水相反应中的作用是至关重要和多方面的。胺洗涤是利用水作为溶剂的一种重要的二氧化碳吸附工艺。水增强CO2在水胺中的溶解度和扩散,促进胺对CO2的有效吸收。本研究利用密度泛函理论研究了哌嗪(C4N2H10)吸收CO2的质子转移机制,强调了水在CO2捕获中的关键作用。探讨了不同数量水分子存在下哌嗪吸附CO2的机理。我们的研究表明,水分子形成桥梁,促进质子从哌嗪的氮转移到复合物中邻近的质子缺乏位点。研究结果表明,水分子提供了快速质子转移的通道,这一见解得到了自然键轨道(NBO)分析和基于aimd的元动力学模拟的进一步支持。
{"title":"Critical role of proton transfer in CO2 absorption by aqueous piperazine: a computational study","authors":"Shivam Rawat,&nbsp;C.N. Ramachandran","doi":"10.1016/j.molliq.2025.129215","DOIUrl":"10.1016/j.molliq.2025.129215","url":null,"abstract":"<div><div>The role of water in many aqueous phase reactions is crucial and multifaceted. Amine scrubbing is one of the important CO<sub>2</sub> sorption processes that exploits water as a solvent. Water enhances the solubility and diffusion of CO<sub>2</sub> in the aqueous amines and facilitates amines to absorb CO<sub>2</sub> effectively. In the present study, the mechanism of proton transfer involved in CO<sub>2</sub> absorption by piperazine (C<sub>4</sub>N<sub>2</sub>H<sub>10</sub>) is investigated using density functional theory, highlighting the critical role of water in CO<sub>2</sub> capture. The mechanism of the absorption of CO<sub>2</sub> by piperazine is explored in the presence of varying numbers of water molecules. Our investigations showed that water molecules form bridges and facilitate the transfer of a proton from the nitrogen of piperazine to the nearby proton-deficient site in the complex. The findings revealed that water molecules provide channels of rapid proton transfer, an insight further supported by Natural Bond Orbital (NBO) analysis and AIMD-based metadynamics simulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129215"},"PeriodicalIF":5.2,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923085","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}
引用次数: 0
Are Some Deep Eutectic Solvents Rheopetic, Thixotropic Fluids, or Something Else? 一些深共晶溶剂是流变、触变流体还是其他什么?
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129226
Gustavo A. Iglesias-Silva , Luis Antonio Castillo-Felix , Guadalupe Pérez-Durán , Mert Atilhan , Alejandro Estrada-Baltazar
Deep Eutectic Solvents are formed through the complexation of hydrogen bond donors and acceptors, resulting in eutectic mixtures with adjustable physicochemical properties. Due to these characteristics, they can be applied in many different industries. Among their important features, viscosity plays a crucial role in industrial processes, affecting fluid transport, mixing efficiency, and heat transfer. Viscometric measurements indicate that the DESs studied exhibit non-Newtonian flow behavior. We present rheological results for different classes of DES. In all cases, the solvents considered in this work show an increase in the viscosity that could be related to a molecular compaction due to shear stress and a reduction in water content within the DES structure. The sustained increase in viscosity observed under high shear stress suggests the presence of a thickening that if it is permanent could lead to unknown rheological behavior. This behavior opens new possibilities for how these solvents should be managed in industrial processes. Also, all previously measured viscosities should be reassessed or treated with caution to ensure reliability.
Corresponding authors.
深共晶溶剂是通过氢键供体和受体的络合形成的,产生具有可调节的物理化学性质的共晶混合物。由于这些特点,它们可以应用于许多不同的行业。在其重要特征中,粘度在工业过程中起着至关重要的作用,影响流体的输送、混合效率和传热。粘度测量表明,所研究的DESs表现出非牛顿流动行为。我们展示了不同类别DES的流变学结果。在所有情况下,本研究中考虑的溶剂都显示出粘度的增加,这可能与剪切应力引起的分子压实和DES结构中含水量的减少有关。在高剪切应力下观察到的粘度持续增加表明存在增稠,如果它是永久性的,可能导致未知的流变行为。这种行为为如何在工业过程中管理这些溶剂开辟了新的可能性。此外,所有先前测量的粘度都应重新评估或谨慎处理,以确保可靠性。⁎相应的作者。
{"title":"Are Some Deep Eutectic Solvents Rheopetic, Thixotropic Fluids, or Something Else?","authors":"Gustavo A. Iglesias-Silva ,&nbsp;Luis Antonio Castillo-Felix ,&nbsp;Guadalupe Pérez-Durán ,&nbsp;Mert Atilhan ,&nbsp;Alejandro Estrada-Baltazar","doi":"10.1016/j.molliq.2025.129226","DOIUrl":"10.1016/j.molliq.2025.129226","url":null,"abstract":"<div><div>Deep Eutectic Solvents are formed through the complexation of hydrogen bond donors and acceptors, resulting in eutectic mixtures with adjustable physicochemical properties. Due to these characteristics, they can be applied in many different industries. Among their important features, viscosity plays a crucial role in industrial processes, affecting fluid transport, mixing efficiency, and heat transfer. Viscometric measurements indicate that the DESs studied exhibit non-Newtonian flow behavior. We present rheological results for different classes of DES. In all cases, the solvents considered in this work show an increase in the viscosity that could be related to a molecular compaction due to shear stress and a reduction in water content within the DES structure. The sustained increase in viscosity observed under high shear stress suggests the presence of a thickening that if it is permanent could lead to unknown rheological behavior. This behavior opens new possibilities for how these solvents should be managed in industrial processes. Also, all previously measured viscosities should be reassessed or treated with caution to ensure reliability.</div><div><sup>⁎</sup>Corresponding authors.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129226"},"PeriodicalIF":5.2,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923512","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}
引用次数: 0
Effect of HDO on the structural and thermophysical properties of water–heavy water mixtures: atomistic insights from molecular dynamics with TIP4P/2005-derived models HDO对水-重水混合物结构和热物理性质的影响:基于TIP4P/2005衍生模型的分子动力学原子观
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129228
Dibyendu Bandyopadhyay , Sk. Musharaf Ali
Molecular dynamics simulations are employed to investigate the structural and thermophysical properties of liquid water–heavy water mixtures across a broad range of temperature and composition at atmospheric pressure. A system comprising three species (H₂O, HDO, D₂O) is explicitly simulated using the TIP4P/2005-based potential framework to account for equilibrium isotopic exchange. Radial distribution functions, hydrogen-bond statistics, and orientational order parameters (q₄, Q₆) reveal systematic modifications in the hydrogen bond network upon D₂O substitution. Thermophysical properties including density, isothermal compressibility, thermal expansion coefficient, heat of vaporization (ΔHvap), isobaric heat capacity (CP), self-diffusion coefficients, and static dielectric constant (ε₀) are computed and compared with available experimental data. Density shows excellent agreement with experiment, whereas ΔHvap, CP, and ε₀ exhibit quantitative deviations consistent with known limitations of TIP4P/2005 based water models. Most properties vary linearly with deuterium mole fraction at fixed temperature, enabling interpolation between the pure H₂O and D₂O limits, while their temperature dependence remains strongly nonlinear, preserving the characteristics anomalies of water across all compositions. Explicit inclusion of HDO has negligible effect on static thermodynamics (except CP) but introduce measurable differences in dynamic behaviour, particularly diffusion, underscoring its significance in accurately capturing time-dependent observables. To the best of our knowledge, this study represents the first systematic atomistic simulation of water–heavy water mixtures over an extended thermodynamic range, providing predictive insight into intermediate compositions and establishing a framework for exploring isotope effects in complex aqueous environments.
分子动力学模拟用于研究在大气压下大范围温度和成分下液态水-重水混合物的结构和热物理性质。使用基于TIP4P/2005的势框架明确模拟了一个由三种物质(h2o, HDO, D₂O)组成的系统,以解释平衡同位素交换。径向分布函数、氢键统计量和取向序参数(q₄,q₆)揭示了D₂O取代后氢键网络的系统性变化。计算了热物理性质,包括密度、等温压缩性、热膨胀系数、汽化热(ΔHvap)、等压热容(CP)、自扩散系数和静态介电常数(ε 0),并与现有实验数据进行了比较。密度与实验结果非常吻合,而ΔHvap、CP和ε 0的定量偏差与TIP4P/2005水模型的已知局限性一致。在固定温度下,大多数性质与氘摩尔分数呈线性变化,可以在纯H₂O和D₂O极限之间进行插值,而它们的温度依赖性仍然是强烈的非线性,保留了所有成分中水的特征异常。显式包含HDO对静态热力学的影响可以忽略不计(CP除外),但在动态行为,特别是扩散方面引入了可测量的差异,强调了它在准确捕获与时间相关的可观测值方面的重要性。据我们所知,这项研究首次在更大的热力学范围内对水-重水混合物进行了系统的原子模拟,为中间成分提供了预测性的见解,并为探索复杂水环境中的同位素效应建立了框架。
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引用次数: 0
Study of carbon quantum dots incorporated polymer dispersed liquid crystal composites for next-generation energy-efficient smart windows and gas sensing devices 碳量子点聚合物分散液晶复合材料用于下一代节能智能窗和气体传感器件的研究
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129172
Manpreet Kaur , Ajay Kumar Sao , Monika Tomar , Praveen Malik
Herein, we have investigated the influence of carbon quantum dots (CQDs) on the mesomorphic, electro-optical, and gas-sensing properties of polymer-dispersed liquid crystals (PDLCs), with a focus on their application in smart windows and NO₂ sensing. CQDs doped PDLC (CQDs/PDLC) composites were prepared using polymerization-induced phase separation with varying concentrations (0.01–0.5 wt%) of CQD. Low concentrations of CQDs (≤ 0.1 wt%) resulted in smaller and more uniform LC droplets. CQDs also increase in nematic-isotropic transition temperatures and show better switching performance. The optimal CQDs concentration (0.1 wt%) provides the best electro-optical response with reduced threshold and saturation voltages, facilitating efficient light modulation for smart window applications. Enhanced photoluminescence and redshift in emission spectra highlight altered electronic interactions between CQD and LC molecules. Furthermore, CQDs/PDLC composites exhibited superior NO₂ sensing capabilities, marked by high sensitivity, good reproducibility, and selectivity over other gases, especially at 0.1 wt% doping. Overall, this study underscores the potential of CQDs as functional additives for next-generation PDLC-based devices in energy-efficient smart windows, display systems, and highly sensitive environmental sensors.
在此,我们研究了碳量子点(CQDs)对聚合物分散液晶(pdlc)的介晶、电光和气敏性能的影响,重点研究了它们在智能窗口和NO₂传感中的应用。采用不同浓度(0.01 ~ 0.5 wt%)的CQD掺杂PDLC (CQDs/PDLC)复合材料的聚合相分离技术制备了CQDs/PDLC复合材料。低浓度的CQDs(≤0.1 wt%)使LC液滴更小、更均匀。CQDs的向列各向同性转变温度也有所提高,并表现出更好的开关性能。最佳CQDs浓度(0.1 wt%)提供了最佳的电光响应,降低了阈值和饱和电压,促进了智能窗口应用的高效光调制。发射光谱中的光致发光和红移增强突出了CQD和LC分子之间电子相互作用的改变。此外,CQDs/PDLC复合材料表现出优越的NO₂传感能力,其灵敏度高,重现性好,选择性优于其他气体,特别是在掺杂量为0.1%时。总的来说,这项研究强调了CQDs作为下一代基于pdlc的设备的功能添加剂的潜力,这些设备用于节能智能窗户、显示系统和高灵敏度的环境传感器。
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引用次数: 0
Laser-written photothermal reconfiguration of chiral nematic liquid crystals in planar and hybrid cells 手性向列液晶在平面和杂化电池中的激光写入光热重构
IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-31 DOI: 10.1016/j.molliq.2025.129225
Chih-Hsiang Kuo, Wei-Hsiang Chiu, Min-Chieh Chen, Chao-Yu Chen, Jia-De Lin
We demonstrate a dopant-free photothermal method for locally reconfiguring chiral nematic liquid crystals (N*LCs) by converting focused light into point-like heat sources in indium‑tin-oxide (ITO) substrates. At powers above Pth = 18.8 mW (for a 12.3-μm cell) and 75.2 mW (for a 28.3-μm cell), laser heating nucleates isotropic islands that transiently melt the cholesteric structure. In planar cells, regions exposed to an island relax cleanly back to the planar state, enabling defect-selective annealing. Oily streaks (Burgers-neutral composite defects, b = 0) and focal conic domains (disclination-based textures) can be erased when the laser-induced isotropic island is guided in their vicinity. In hybrid (planar–homeotropic) cells, by contrast, the same cycle imprints long-lived focal-conic-like microtextures (hereafter FCD-like motifs) at the written locations. A transient two-source heat-bridge model captures the super-linear thickness dependence of the threshold, and anchoring compatibility determines the outcomes of erasing in planar cells versus imprinting in hybrid cells. This provides a simple, rewritable, light-driven route to reflective cholesteric patterning.
我们展示了一种无掺杂的光热方法,通过将聚焦的光转换为氧化铟锡(ITO)衬底上的点状热源来局部重新配置手性向列相液晶(N* lc)。当功率高于Pth = 18.8 mW(对于12.3 μm的电池)和75.2 mW(对于28.3 μm的电池)时,激光加热形成各向同性岛屿,使胆固醇化结构瞬间熔化。在平面胞中,暴露于孤岛的区域完全放松到平面状态,从而实现缺陷选择退火。当激光诱导各向同性岛在其附近引导时,可以擦除油性条纹(汉堡中性复合缺陷,b = 0)和焦点圆锥域(基于斜向的纹理)。相比之下,在杂交(平面同向异性)细胞中,相同的周期在书写位置留下了长寿命的焦锥状微纹理(以下简称fcd样图案)。瞬态双源热桥模型捕获了阈值的超线性厚度依赖性,锚定兼容性决定了平面细胞的擦除效果与混合细胞的印迹效果。这提供了一个简单的,可重写的,光驱动的路径反射胆固醇模式。
{"title":"Laser-written photothermal reconfiguration of chiral nematic liquid crystals in planar and hybrid cells","authors":"Chih-Hsiang Kuo,&nbsp;Wei-Hsiang Chiu,&nbsp;Min-Chieh Chen,&nbsp;Chao-Yu Chen,&nbsp;Jia-De Lin","doi":"10.1016/j.molliq.2025.129225","DOIUrl":"10.1016/j.molliq.2025.129225","url":null,"abstract":"<div><div>We demonstrate a dopant-free photothermal method for locally reconfiguring chiral nematic liquid crystals (N*LCs) by converting focused light into point-like heat sources in indium‑tin-oxide (ITO) substrates. At powers above <em>P</em><sub><em>th</em></sub> = 18.8 mW (for a 12.3-μm cell) and 75.2 mW (for a 28.3-μm cell), laser heating nucleates isotropic islands that transiently melt the cholesteric structure. In planar cells, regions exposed to an island relax cleanly back to the planar state, enabling defect-selective annealing. Oily streaks (Burgers-neutral composite defects, <em>b</em> = 0) and focal conic domains (disclination-based textures) can be erased when the laser-induced isotropic island is guided in their vicinity. In hybrid (planar–homeotropic) cells, by contrast, the same cycle imprints long-lived focal-conic-like microtextures (hereafter FCD-like motifs) at the written locations. A transient two-source heat-bridge model captures the super-linear thickness dependence of the threshold, and anchoring compatibility determines the outcomes of erasing in planar cells versus imprinting in hybrid cells. This provides a simple, rewritable, light-driven route to reflective cholesteric patterning.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129225"},"PeriodicalIF":5.2,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895846","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}
引用次数: 0
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Journal of Molecular Liquids
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