Journal of Molecular Liquids最新文献_第2页

Mechanistic insights into glucose-to-5-HMF conversion in DES media 葡萄糖到5-羟甲基糠醛在DES介质中的转化机制

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-13 DOI: 10.1016/j.molliq.2025.127774

Zhaniya Askar , Zhibek Akhmetzhanova , Makpal Rakhatkyzy , Dhawal Shah , Nurxat Nuraje

{"title":"Mechanistic insights into glucose-to-5-HMF conversion in DES media","authors":"Zhaniya Askar , Zhibek Akhmetzhanova , Makpal Rakhatkyzy , Dhawal Shah , Nurxat Nuraje","doi":"10.1016/j.molliq.2025.127774","DOIUrl":"10.1016/j.molliq.2025.127774","url":null,"abstract":"<div><div>This work provides novel mechanistic insights into the conversion of glucose to 5-hydroxymethylfurfural (5-HMF) in deep eutectic solvent (DES) systems, addressing reaction pathways that remain largely unexplained. By integrating experimental approaches with molecular dynamics (MD) simulations, key parameters influencing 5-HMF formation were systematically identified. A range of DES formulations, varying in molar ratios, and preparation techniques (in-situ and ex-situ microwave) were evaluated to optimize 5-HMF production. Tetrabutylammonium chloride (TBAC)-based DES outperformed choline chloride (ChCl)-based DES, achieving higher yields at an optimal 1:28 hydrogen bond acceptor (HBA)/ hydrogen bond donor (HBD) ratio. Interestingly, the DES preparation method had a minimal impact on 5-HMF yield at this ratio. Mechanistic investigations revealed that TBAC-based DES systems exhibit enhanced catalytic efficiency due to strong ionic dissociation and synergistic roles of Cr<sup>3+</sup> and free Cl<sup>−</sup> ions. MD simulations revealed the mechanistic interplay between DES components, showing that increasing isopropanol content modulated ionic interactions and enhanced chloride availability for catalysis. The synergistic effect of Cl<sup>−</sup> as a Brønsted base and Cr<sup>3+</sup> as a Lewis acid was demonstrated through systematic changes in interaction energies, while TBAC-based systems showed superior performance due to optimized ionic distribution. These findings underscore the importance of optimizing DES composition to enhance reaction kinetics and product stability, offering a robust framework for designing advanced catalytic systems with industrial and environmental applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127774"},"PeriodicalIF":5.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068003","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

Photoaligned twisted nematic liquid crystal elements for multi-channel polarization and electro-optical encryption 用于多通道极化和电光加密的光对准扭向列液晶元件

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-12 DOI: 10.1016/j.molliq.2025.127752

Fangfang Chen, Tong Shen, Chenwen Ma, Jingxin Sang, Yushuai Wang, Jihong Zheng

{"title":"Photoaligned twisted nematic liquid crystal elements for multi-channel polarization and electro-optical encryption","authors":"Fangfang Chen, Tong Shen, Chenwen Ma, Jingxin Sang, Yushuai Wang, Jihong Zheng","doi":"10.1016/j.molliq.2025.127752","DOIUrl":"10.1016/j.molliq.2025.127752","url":null,"abstract":"<div><div>Liquid crystals (LCs) with anisotropic nanostructures can modulate amplitude and polarization of beam simultaneously, making them essential for displays, optical devices, and particularly in photoalignment-driven optical encryption. In this work, a multi-channel polarization and electro-optical encryption based on photoaligned twisted nematic liquid crystal (TNLC) elements is proposed. Multi-channel image encryption is achieved by controlling the polarization distribution through TNLC. The two plaintexts are converted into ciphertexts and record with their corresponding secret keys in the same channels. To further enhance security, a distributed encryption approach was also employed, with the ciphertext and secret key recorded separately in different channels. The optical encryption system utilizes a dual encryption: polarization acts as the first key to decrypt the ciphertext, while the corresponding decryption method serves as the second key to fully unlock the encrypted information. In addition, the electro-optic effect of LC molecules enables dynamic switching between different encryption channels, which providing a new degree of freedom for optical encryption. The proposed photoalignment-driven encryption offers enhanced security, robust performance, and broadband working windows, paving the way for innovation and broader applications in optical encryption.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127752"},"PeriodicalIF":5.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068307","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

Conductive polymer polyacetylene under voltage captures carbon dioxide 导电聚合物聚乙炔在电压下捕获二氧化碳

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-12 DOI: 10.1016/j.molliq.2025.127765

Nadezhda A. Andreeva , Vitaly V. Chaban

引用次数: 0

Estimation of the energy barrier for a co-surfactant-driven gold nanocrystal nucleation and its growth on a surface: A molecular dynamics investigation 估计助表面活性剂驱动的金纳米晶体成核及其在表面上生长的能量势垒：分子动力学研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-12 DOI: 10.1016/j.molliq.2025.127708

Mona Vishwakarma, Debdip Bhandary

{"title":"Estimation of the energy barrier for a co-surfactant-driven gold nanocrystal nucleation and its growth on a surface: A molecular dynamics investigation","authors":"Mona Vishwakarma, Debdip Bhandary","doi":"10.1016/j.molliq.2025.127708","DOIUrl":"10.1016/j.molliq.2025.127708","url":null,"abstract":"<div><div>Understanding nanocrystal nucleation and growth within micellar environments is critical for optimizing nanomaterial synthesis across various applications, including catalysis, electronics, and biomedical technologies. Molecular dynamics simulations were carried out to investigate the self-assembled structures of mixed surfactants—oleylamine (OLA) and cetyltrimethylammonium bromide (CTAB) — at various molar ratios. Notably, the OLA to CTAB molar ratio of 1:2 resulted in the formation of a well-structured and stable cylindrical micelle, whereas deviations from this ratio led to partial aggregation of OLA molecules outside the micellar structure, even after significantly long simulations. In this study, we investigated the role of a co-surfactant system, elucidating its structural aspects, in controlling the growth of gold nanocrystals and its influence on the energy landscape of nanocrystal nucleation while depositing on a gold surface. Using the potential of mean force (PMF) approach, we quantify the energy barrier for gold nucleation and release, showing a reduction from 10.36 ± 0.3 kcal/mol (for CTAB-only micelles) to 8.42 ± 0.3 kcal/mol with incorporation of OLA molecules. This decrease is attributed to increased micelle flexibility, which facilitates nucleate release and surface attachment. The attachment of OLA and CTAB molecules onto the gold surface further refines the energy landscape, emphasizing their role in controlling nanocrystal growth. These findings provide deeper insights into the molecular mechanisms governing micelle-mediated nucleation and offer strategies for designing tailored surfactant systems to enhance nanoparticle synthesis, drug delivery, and advanced material fabrication.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127708"},"PeriodicalIF":5.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068004","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

Cyanostilbene-based ester & Schiff base containing liquid crystals: Synthesis, mesomorphic studies and DFT calculations 含液晶的氰二苯乙烯基酯和希夫碱：合成、介构研究和DFT计算

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-11 DOI: 10.1016/j.molliq.2025.127739

Vivekkumar D. Bhanderi, Kanu D. Katariya, Kiran Nakum

{"title":"Cyanostilbene-based ester & Schiff base containing liquid crystals: Synthesis, mesomorphic studies and DFT calculations","authors":"Vivekkumar D. Bhanderi, Kanu D. Katariya, Kiran Nakum","doi":"10.1016/j.molliq.2025.127739","DOIUrl":"10.1016/j.molliq.2025.127739","url":null,"abstract":"<div><div>In this study, Schiff base derivatives of cyanostilbene ester with varying alkoxy chain lengths were designed and synthesized. Different analytical techniques such as FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and ESI-MS were used to characterize newly synthesized mesogens. Using DSC and POM, the compounds were studied for their mesomorphic behaviour. Along with the nematic mesophase, this homologous series exhibited a stable enantiotropic SmC mesophase with the increase of the alkoxy chain length at the ester end of the molecules. Compounds <strong>SB2</strong> and <strong>SB3</strong>, which have shorter alkoxy chain lengths, exhibited a less stable SmC mesophase and a more stable enantiotropic nematic mesophase in this homologous series. Variation of alkyl chain length in compounds <strong>SB6-18</strong> resulted in the stability of the SmC mesophase. The tilted SmC mesophase of compound <strong>SB10</strong> was further validated using VT-XRD investigation. In order to demonstrate the mesomorphic behaviour of the compounds under study, DFT calculations were carried out and compared with the experimental results in terms of aspect ratio, dipole moment, and polarisability. Furthermore, a projection of the molecular electrostatic potential and frontier molecular orbitals was used to show how the polarity of the central linkage and terminal group affects the energy gap of the FMOs and the distribution of electrostatic charges on the studied compounds.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127739"},"PeriodicalIF":5.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070866","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

Time evolution and temperature studies of 2-(hydroxymethyl)benzothiazole and its mixture with KI as an inhibitor for steel in 15 % HCl 2-（羟甲基）苯并噻唑及其与KI混合作为15% HCl中钢的缓蚀剂的时间演变和温度研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI: 10.1016/j.molliq.2025.127762

Aeshah H. Al-Amri , Ikenna B. Onyeachu , John O. Anyanwu , Edith U. Ofor

{"title":"Time evolution and temperature studies of 2-(hydroxymethyl)benzothiazole and its mixture with KI as an inhibitor for steel in 15 % HCl","authors":"Aeshah H. Al-Amri , Ikenna B. Onyeachu , John O. Anyanwu , Edith U. Ofor","doi":"10.1016/j.molliq.2025.127762","DOIUrl":"10.1016/j.molliq.2025.127762","url":null,"abstract":"<div><div>In this work, we undertake the time-evolution and temperature assessment of 2-(hydroxymethyl)benzothiazole (HMBT) and its mixture with potassium iodide (KI) as a corrosion inhibitor for C1018 carbon steel in 15 % HCl. According to weight loss measurements at 25 °C, the inhibition efficiency of HMBT initially decreases from 74 % to 28 % between 6 and 24 h, but subsequently increases to 61 % after 72 h immersion, following a transformation from Temkin adsorption to a Langmuir adsorption mode. The presence of 5 mM KI significantly alters the adsorption mode of HMBT by favoring a Langmuir adsorption mode and ensuring only a minimal decrease in efficiency from 94 % (after 6 h) to 81 % (after 72 h). At 60 °C the inhibition efficiency of HMBT and HMBT + KI increases to 79 and 99 %, respectively, by the Langmuir adsorption mode. The mechanism of HMBT inhibition and its modification by KI was confirmed by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). FTIR characterization confirmed that HMBT blocks the corrosion via an adsorption mechanism, such that the C<img>C and C<img>N groups act as adsorption sites, based on computational modeling. KI also improved HMBT ability to protect surface microstrucrual degradation, based on atomic force microscopy (AFM) characterization.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127762"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143941154","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

A novel strategy for drug recycling: Fabrication and characterization of paracetamol-derived self-assembled monolayer films on copper for enhanced corrosion protection 一种新的药物回收策略：对乙酰氨基酚衍生的铜自组装单层膜的制备和表征，用于增强腐蚀保护

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI: 10.1016/j.molliq.2025.127751

Selman Boylu , Ramazan Solmaz

{"title":"A novel strategy for drug recycling: Fabrication and characterization of paracetamol-derived self-assembled monolayer films on copper for enhanced corrosion protection","authors":"Selman Boylu , Ramazan Solmaz","doi":"10.1016/j.molliq.2025.127751","DOIUrl":"10.1016/j.molliq.2025.127751","url":null,"abstract":"<div><div>Increasing disposal of unused or expired medication has been causing severe environmental problems and economic losses. Pharmaceutical recycling offers a realistic and potentially impactful means of resisting these challenges. This study introduces a novel approach to sustainability through the recycling of paracetamol (PC) for the first time to fabricate self-assembled monolayer (SAM) films on Cu substrates. SAMs were prepared in ethanol as the solvent with varying PC concentrations over 24 h at 298 K and were characterized using energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), atomic force microscopy (AFM), and Fourier transform infrared spectroscopy (FT-IR). Corrosion protection performance of PC-SAM films was evaluated in 3.5 % NaCl solution. The results indicated a strong dependence of film properties on PC concentration, with the 250 ppm PC formulation providing the highest corrosion protection efficiency of 94.4 %. The PC-SAM films were homogeneous, compact, and exhibited excellent adhesion on the Cu surface. To our knowledge, this novel strategy is the first reported use of a pharmaceutical waste compound to generate SAM films on metallic surfaces, introducing a dual-function approach combining pharmaceutical recycling with advanced material protection. The findings demonstrate a new route toward eco-friendly and cost-effective corrosion inhibitors, contributing to green chemistry and circular economy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127751"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068005","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

Removal of hazardous dye using a polysulfone-polyaniline composite membrane: A combined experimental and molecular modeling approach 使用聚砜-聚苯胺复合膜去除有害染料：实验和分子模拟相结合的方法

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI: 10.1016/j.molliq.2025.127730

Aghilas Brahmi , Rebai Houdhaifa Belhouchet , Salima Ziani , Salima Ait Ali , Didilia Ileana Mendoza-Castillo , Fatima Bοukraa-Οulad Daοud , Mahmood M.S. Abdullah , Boon Xian Chai , Ahmed Belaadi

{"title":"Removal of hazardous dye using a polysulfone-polyaniline composite membrane: A combined experimental and molecular modeling approach","authors":"Aghilas Brahmi , Rebai Houdhaifa Belhouchet , Salima Ziani , Salima Ait Ali , Didilia Ileana Mendoza-Castillo , Fatima Bοukraa-Οulad Daοud , Mahmood M.S. Abdullah , Boon Xian Chai , Ahmed Belaadi","doi":"10.1016/j.molliq.2025.127730","DOIUrl":"10.1016/j.molliq.2025.127730","url":null,"abstract":"<div><div>In this study, composite membranes composed of polysulfone and polyaniline (PSF/PANi) were prepared via the phase inversion technique for the efficient removal of hazardous binary dye mixtures methylene blue (MB) and congo red (CR) (MB/CR) from aqueous solutions. The incorporation of PANi significantly enhanced the physicochemical properties of the PSF membranes. Notably, hydropholicity improved, as evidenced by a reduction in contact angle from 85.12° (pristine PSF) to 39.45°, alongside increased porosity and permeability. These enhancements contributed to superior dye separation performance. Moreover, the separation efficiency in the MB/CR binary dyes system was systematically optimized using the Box-Behnken design (BBD) in conjunction with response surface methodology (RSM), enabling the identification of optimal operational parameters for maximum dye rejection.</div><div>Molecular modeling using the semi-empirical GFN2-xTB method further confirmed the enhanced adsorption performance of PSF membranes upon PANi incorporation. Calculations of frontier molecular orbitals and global reactivity descriptors such as chemical potential, global hardness, and electrophilicity-based charge transfer (ECT) indicated stronger interactions between the composite membrane and dye molecules. Additionally, analysis based on the Quantum Theory of Atoms in Molecules (QTAIM) revealed the presence of significant intermolecular interactions, including π–π stacking and hydrogen bonding. These findings demonstrate that PSF/PANi composite membranes represent a promising, environmentally friendly, and cost-effective solution for the efficient removal of organic pollutants from wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127730"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068325","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

Selective separation of neodymium(III) using dual function DEHPA-menthol deep eutectic solvent 双功能dehpa -薄荷醇深度共熔溶剂对钕（III）的选择性分离

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI: 10.1016/j.molliq.2025.127760

Athip Anupan, Apichat Imyim, Saowarux Fuangswasdi

{"title":"Selective separation of neodymium(III) using dual function DEHPA-menthol deep eutectic solvent","authors":"Athip Anupan, Apichat Imyim, Saowarux Fuangswasdi","doi":"10.1016/j.molliq.2025.127760","DOIUrl":"10.1016/j.molliq.2025.127760","url":null,"abstract":"<div><div>Being a vital component in permanent magnets, the global need for neodymium (Nd) is accelerating, making a recovery of Nd noteworthy due to its scarce resources. This research explored the possibility of using di(2-ethylhexyl)phosphoric acid (DEHPA), a common lanthanide extractant, to prepare a deep eutectic solvent (DES) as an alternative hydrophobic phase to extract Nd(III) from water without additional extractant. Hydrophobic DES obtained from a 1:1 mixture of DEHPA and menthol was used in Nd(III) extraction with NaNO<sub>3</sub> as a salting-out agent. The extraction conditions were studied by varying Nd(III) and NaNO<sub>3</sub> concentrations, solution pH, vortex time, and DES to aqueous phase volume ratio (D:A). An extraction efficiency (%E) of 97.4 ± 0.1 % was obtained using 1 mL DES to extract 10 mL of 10 mM Nd(NO<sub>3</sub>)<sub>3</sub> containing 0.5 M NaNO<sub>3</sub> at pH 4 and 2 min vortexing, while a stripping efficiency (%S) of 98.9 ± 0.8 % was acquired using 5 mL of 0.5 M HNO<sub>3</sub>. The DES could be used for five cycles without performance loss. Investigation on lanthanide ions from different subgroups showed similar %E but remarkably different %S, leading to a fascinating separation factor for Nd and Dy of 215 using 0.3 M HNO<sub>3</sub>. Also, a high purity of Nd(III) (99.6 %) was obtained from the mixture of Nd(III) and Dy(III). This research demonstrates that DEHPA-menthol DES is an attractive solvent that can recover Nd(III) from nitrate medium in a facile, rapid, and economical fashion.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127760"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942155","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

Snowflake pores enhance energy storage in hcb-COF supercapacitors: Molecular dynamics insights into shape-dependent charging 雪花孔增强hcb-COF超级电容器的能量存储：分子动力学对形状相关充电的见解

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI: 10.1016/j.molliq.2025.127764

Zhaogang Peng , Yiyue He , Na Li , Zemeng Feng , Yabo Chang , Xiaorong Shi , Xiangrui Meng , Zhiping Yan , Min Lu , Kui Xu

引用次数: 0