Journal of Molecular Liquids最新文献

英文中文

Structural and diffusional characteristics study of IL-PDMS membranes for alcohol purification: MD simulation approach

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126695

Ali Ahmad , Muhammad Rafiq , Naeem Akram , Faiza Arshad , Muhammad Khurram Tufail , Naeem Akhtar Qaisrani , Maida Kanwal

This research uses Molecular Dynamics (MD) simulations to explore the structural properties and feed transportation behaviors of Ionic Liquid-Polydimethylsiloxane (IL-PDMS) membranes in the pervaporation (PV) process. The effects of concentration, temperature, and surface area on IL-PDMS membranes and the Fractional Free Volume (FFV) and Mean-Squared Displacement (MSD) are examined. Additionally, the glass transition temperatures (Tg) are explored through the construction of a specialized IL-PDMS unit cell. The simulated Tg value of a pure PDMS is 150 K, which aligns with previous studies, validating the method’s accuracy and highlighting its potential application for investigating the glass transition of various polymers. By analyzing feed movement, including ethanol/water trajectories, MSD, and diffusivity at different temperatures, the diffusion mechanism within the IL-PDMS membrane matrix is elucidated. An increment in the operational temperature enhances the chain mobility of the polymer and enlarges the membrane’s free volume. Notably, water molecules exhibit higher mobility due to their smaller size and less attraction to PDMS, resulting in a small transfer hindrance compared to ethanol. As a result, ethanol demonstrates a greater preference for concentrating within the IL-PDMS membrane from ethanol/water mixtures. The findings demonstrate the efficacy of MD simulations in analyzing the performance of IL-PDMS membranes during pervaporation separation. This approach offers valuable insights into membrane behavior and holds promise for advancing membrane-based processes.

{"title":"Structural and diffusional characteristics study of IL-PDMS membranes for alcohol purification: MD simulation approach","authors":"Ali Ahmad , Muhammad Rafiq , Naeem Akram , Faiza Arshad , Muhammad Khurram Tufail , Naeem Akhtar Qaisrani , Maida Kanwal","doi":"10.1016/j.molliq.2024.126695","DOIUrl":"10.1016/j.molliq.2024.126695","url":null,"abstract":"<div><div>This research uses Molecular Dynamics (MD) simulations to explore the structural properties and feed transportation behaviors of Ionic Liquid-Polydimethylsiloxane (IL-PDMS) membranes in the pervaporation (PV) process. The effects of concentration, temperature, and surface area on IL-PDMS membranes and the Fractional Free Volume (FFV) and Mean-Squared Displacement (MSD) are examined. Additionally, the glass transition temperatures (Tg) are explored through the construction of a specialized IL-PDMS unit cell. The simulated Tg value of a pure PDMS is 150 K, which aligns with previous studies, validating the method’s accuracy and highlighting its potential application for investigating the glass transition of various polymers. By analyzing feed movement, including ethanol/water trajectories, MSD, and diffusivity at different temperatures, the diffusion mechanism within the IL-PDMS membrane matrix is elucidated. An increment in the operational temperature enhances the chain mobility of the polymer and enlarges the membrane’s free volume. Notably, water molecules exhibit higher mobility due to their smaller size and less attraction to PDMS, resulting in a small transfer hindrance compared to ethanol. As a result, ethanol demonstrates a greater preference for concentrating within the IL-PDMS membrane from ethanol/water mixtures. The findings demonstrate the efficacy of MD simulations in analyzing the performance of IL-PDMS membranes during pervaporation separation. This approach offers valuable insights into membrane behavior and holds promise for advancing membrane-based processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126695"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150524","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

Evaluation of activated carbon as a Pickering emulsion Stabilizer for conformance control at high temperature and Salinity: A Focus on stability and rheology

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126764

Muhammad Mohsin Yousufi , Iskandar bin Dzulkarnain , Mysara Eissa Mohyaldinn Elhaj , Suriati binti Sufian , Berihun Mamo Negash , Haithm Salah Hagar , Shehzad Ahmed

This study investigates activated carbon as a porous Pickering emulsifier for oil-in-water emulsions in conformance control applications, aiming to enhance emulsion stability under high salinity and temperature without needing additional surfactants or polymers as needed with the conventional Pickering emulsifiers. The stability and rheology of activated carbon emulsions were evaluated under harsh conditions using X-ray fluorescence, FTIR, microscopy, and rheometry. Tests determined the minimum carbon concentration needed for stability, validated by thermogravimetric analysis and droplet size measurements. Results reveal a dual steric mechanism where activated carbon enhances stability by utilizing porous adsorption of oil droplets as physical barrier in addition to surrounding them. Moreover, salt ions act as co-spacers at high salinity and temperature, the increased particle concentration further reinforces the inter-droplet network, offering resilience to thermal and shear stress. This study highlights activated carbon’s potential as an effective Pickering emulsifier for conformance control in extreme reservoir conditions, paving the way for next-generation emulsifiers in industrial applications.

{"title":"Evaluation of activated carbon as a Pickering emulsion Stabilizer for conformance control at high temperature and Salinity: A Focus on stability and rheology","authors":"Muhammad Mohsin Yousufi , Iskandar bin Dzulkarnain , Mysara Eissa Mohyaldinn Elhaj , Suriati binti Sufian , Berihun Mamo Negash , Haithm Salah Hagar , Shehzad Ahmed","doi":"10.1016/j.molliq.2024.126764","DOIUrl":"10.1016/j.molliq.2024.126764","url":null,"abstract":"<div><div>This study investigates activated carbon as a porous Pickering emulsifier for oil-in-water emulsions in conformance control applications, aiming to enhance emulsion stability under high salinity and temperature without needing additional surfactants or polymers as needed with the conventional Pickering emulsifiers. The stability and rheology of activated carbon emulsions were evaluated under harsh conditions using X-ray fluorescence, FTIR, microscopy, and rheometry. Tests determined the minimum carbon concentration needed for stability, validated by thermogravimetric analysis and droplet size measurements. Results reveal a dual steric mechanism where activated carbon enhances stability by utilizing porous adsorption of oil droplets as physical barrier in addition to surrounding them. Moreover, salt ions act as co-spacers at high salinity and temperature, the increased particle concentration further reinforces the inter-droplet network, offering resilience to thermal and shear stress. This study highlights activated carbon’s potential as an effective Pickering emulsifier for conformance control in extreme reservoir conditions, paving the way for next-generation emulsifiers in industrial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126764"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150768","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

Synthesis of Semaxanib-like 3-alkylideneoxindoles and their binding investigation with ctDNA by multiple methods

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126777

Xiao-Yun Li, Ruo-Hui Gao, Jie Zhu, Xiao-Hong Yang, Yu-Jie Wang, Yu-Han Jiang, Xue-Chao Wang

Compounds with 3-alkylideneoxindole units are common seen in natural products, medicines and active molecules. Here, three Semaxanib-like 3-alkylideneoxindole derivatives were designed, synthesized, and characterized by ¹H NMR, ¹³C NMR, HRMS and FT-IR. And their binding information with ctDNA were investigated by multiple methods including UV spectroscopy, fluorescence spectroscopy, ¹H NMR, viscometric method and MOE-docking. Fluorescence competition experiments reflected that all of these compounds bound to the groove region of ctDNA with the binding constants 10⁴ by orders of magnitude. Minor alterations were observed from viscometric method, which also indicated that all compounds interacted with ctDNA in a grooved manner. UV spectroscopy and ¹H NMR further proved the above conclusion. Furthermore, MOE docking provided visualization of the binding results, and demonstrated that hydrogen bonds play a crucial role in the binding between the three compounds and ctDNA. This study offered detailed information about 3-alkylideneoxindole compounds binding to ctDNA, and provided valuable reference for more fully developing of drugs with 3-alkylideneoxindole units.

{"title":"Synthesis of Semaxanib-like 3-alkylideneoxindoles and their binding investigation with ctDNA by multiple methods","authors":"Xiao-Yun Li, Ruo-Hui Gao, Jie Zhu, Xiao-Hong Yang, Yu-Jie Wang, Yu-Han Jiang, Xue-Chao Wang","doi":"10.1016/j.molliq.2024.126777","DOIUrl":"10.1016/j.molliq.2024.126777","url":null,"abstract":"<div><div>Compounds with 3-alkylideneoxindole units are common seen in natural products, medicines and active molecules. Here, three Semaxanib-like 3-alkylideneoxindole derivatives were designed, synthesized, and characterized by <sup>1</sup>H NMR, <sup>13</sup>C NMR, HRMS and FT-IR. And their binding information with ctDNA were investigated by multiple methods including UV spectroscopy, fluorescence spectroscopy, <sup>1</sup>H NMR, viscometric method and MOE-docking. Fluorescence competition experiments reflected that all of these compounds bound to the groove region of ctDNA with the binding constants 10<sup>4</sup> by orders of magnitude. Minor alterations were observed from viscometric method, which also indicated that all compounds interacted with ctDNA in a grooved manner. UV spectroscopy and <sup>1</sup>H NMR further proved the above conclusion. Furthermore, MOE docking provided visualization of the binding results, and demonstrated that hydrogen bonds play a crucial role in the binding between the three compounds and ctDNA. This study offered detailed information about 3-alkylideneoxindole compounds binding to ctDNA, and provided valuable reference for more fully developing of drugs with 3-alkylideneoxindole units.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126777"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150769","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

Understanding the role of confinement in the behavior of ionic liquid–organic solvent mixtures in slit carbon micropores: Insights from molecular dynamics

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126734

Darya Gurina , Yury Budkov

In this study, we used molecular dynamics simulations to investigate the effects of diluting [EMIM][NTf₂] with DMSO on the behavior of the electrolyte within negatively charged slit-like micropores. Our results demonstrate clear differences in electrolyte composition between confined and bulk phase. Increasing the DMSO content leads to higher concentrations of counterions within the pores, particularly in pores that are 0.7 and 0.9 nm wide. Oscillations in the disjoining pressure, excess charge in the center of the pore, and fluctuations in the number of hydrogen bonds occur as the pore size increases due to abrupt structural changes of the electrolyte inside the pores. Namely, the electrolyte arrangement within the pores adopts a layered structure, with a single layer in pores up to 0.9 nm wide and additional cation–anion layer forming with every 0.4 nm increase in width. This study offers insights into how confinement impacts the orientation and conformation of ions and solvent molecules within micropores. In particular, the distribution of cis- and trans-conformers of the [NTf₂]⁻ anions varies depending on the size of the pore.

{"title":"Understanding the role of confinement in the behavior of ionic liquid–organic solvent mixtures in slit carbon micropores: Insights from molecular dynamics","authors":"Darya Gurina , Yury Budkov","doi":"10.1016/j.molliq.2024.126734","DOIUrl":"10.1016/j.molliq.2024.126734","url":null,"abstract":"<div><div>In this study, we used molecular dynamics simulations to investigate the effects of diluting [EMIM][NTf<sub>2</sub>] with DMSO on the behavior of the electrolyte within negatively charged slit-like micropores. Our results demonstrate clear differences in electrolyte composition between confined and bulk phase. Increasing the DMSO content leads to higher concentrations of counterions within the pores, particularly in pores that are 0.7 and 0.9 nm wide. Oscillations in the disjoining pressure, excess charge in the center of the pore, and fluctuations in the number of hydrogen bonds occur as the pore size increases due to abrupt structural changes of the electrolyte inside the pores. Namely, the electrolyte arrangement within the pores adopts a layered structure, with a single layer in pores up to 0.9 nm wide and additional cation–anion layer forming with every 0.4 nm increase in width. This study offers insights into how confinement impacts the orientation and conformation of ions and solvent molecules within micropores. In particular, the distribution of <em>cis-</em> and <em>trans-</em>conformers of the [NTf<sub>2</sub>]<sup>−</sup> anions varies depending on the size of the pore.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126734"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151628","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

Acid-blocked electron transfer: New photoluminescence approach for sensitive assay of quetiapine in dosage form: Application to content uniformity testing

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126797

Mahmoud A. Omar , Abobakr A. Mohamed , Yaser Alahmadi , Ahmed M. Shehata , Hossein M. Elbadawy , Islam M. Mostafa

Detecting antipsychotic medicines in biological samples is critical in assessing drug adherence. Quetiapine (QP), a potent atypical antipsychotic drug, poses challenges in detection due to issues like weak sensitivity, time-consuming methodologies, and complex experimental procedures associated with established approaches. In this study, we introduce a rapid, highly sensitive, and reproducible method for detecting QP in the pure form and in its tablet dosage form. In this proposed fluorimetric method, the key mechanism for detection revolves around the disruption of the photoinduced electron transfer (PET) impact associated with the N-atomˈs lone pair of the piperazine ring of the target compound, QP. This disruption is induced by acidifying the reaction environment with acetic acid (1.0 M). The inhibition of PET allows for the highly sensitive detection of the QP drug within a concentration dynamic range of 15.0–500 ng mL⁻¹. The method demonstrates a commendably low detection limit, as well as a quantitation limit of 4.92 and 14.93 ng mL⁻¹, respectively, providing a robust analytical approach for the precise determination of QP concentrations in various samples. Furthermore, the established method was applied to assess tablet content uniformity.

{"title":"Acid-blocked electron transfer: New photoluminescence approach for sensitive assay of quetiapine in dosage form: Application to content uniformity testing","authors":"Mahmoud A. Omar , Abobakr A. Mohamed , Yaser Alahmadi , Ahmed M. Shehata , Hossein M. Elbadawy , Islam M. Mostafa","doi":"10.1016/j.molliq.2024.126797","DOIUrl":"10.1016/j.molliq.2024.126797","url":null,"abstract":"<div><div>Detecting antipsychotic medicines in biological samples is critical in assessing drug adherence. Quetiapine (QP), a potent atypical antipsychotic drug, poses challenges in detection due to issues like weak sensitivity, time-consuming methodologies, and complex experimental procedures associated with established approaches. In this study, we introduce a rapid, highly sensitive, and reproducible method for detecting QP in the pure form and in its tablet dosage form. In this proposed fluorimetric method, the key mechanism for detection revolves around the disruption of the photoinduced electron transfer (PET) impact associated with the N-atomˈs lone pair of the piperazine ring of the target compound, QP. This disruption is induced by acidifying the reaction environment with acetic acid (1.0 M). The inhibition of PET allows for the highly sensitive detection of the QP drug within a concentration dynamic range of 15.0–500 ng mL<sup>−1</sup>. The method demonstrates a commendably low detection limit, as well as a quantitation limit of 4.92 and 14.93 ng mL<sup>−1</sup>, respectively, providing a robust analytical approach for the precise determination of QP concentrations in various samples. Furthermore, the established method was applied to assess tablet content uniformity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126797"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150480","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

Instant detection of environment pollutants (Hg2+/Cu2+) in water and food samples using pyrene-based chemosensor, and its bio imaging applications

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126785

Arumugam Senthil Murugan , Thangaraj S.T. Balamurugan , Jamespandi Annaraj , Sellamuthu Kathiresan

Heavy metal pollution of water bodies is an immense threat to human health and aquatic ecosystem and developing on-site sensors to screen heavy metal ions are of great research interest. This work presents a pyrene-based Schiff base (PYSC), as a dual chemosensing probe for heavy metal sensing. The PYSC probe exhibits remarkable selectivity towards Hg²⁺ and Cu²⁺ ions in absorption and fluorescent spectroscopic techniques in a semi-aqueous medium and discern Hg²⁺ and Cu²⁺ ions in presence of high concentrations of other interfering species such as Pb²⁺, Cd²⁺, Zn²⁺, Ni²⁺, Co²⁺, Mn²⁺, Fe²⁺, Cr³⁺, Ag⁺, etc., Sensing at PYSC follows aggregation-induced complexation that deliver red shift in fluorescence. The PYSC chemosensor shows a good linear relationship towards Hg²⁺/Cu²⁺ detection with low detection limits of 3 and 15 nM for Cu²⁺ and Hg²⁺ ions, respectively. The photonic and analytical excellency of PYSC is utilized for intra-cellular imaging of Hg²⁺/Cu²⁺ ions, and rapid colorimetric detection of Hg²⁺/Cu²⁺ ions in water and food samples with adequate reliability. Thus, the PYSC chemosensor can be an alternative test tool for rapid determination of Hg²⁺/Cu²⁺ ions in food and environmental water samples.

{"title":"Instant detection of environment pollutants (Hg2+/Cu2+) in water and food samples using pyrene-based chemosensor, and its bio imaging applications","authors":"Arumugam Senthil Murugan , Thangaraj S.T. Balamurugan , Jamespandi Annaraj , Sellamuthu Kathiresan","doi":"10.1016/j.molliq.2024.126785","DOIUrl":"10.1016/j.molliq.2024.126785","url":null,"abstract":"<div><div>Heavy metal pollution of water bodies is an immense threat to human health and aquatic ecosystem and developing on-site sensors to screen heavy metal ions are of great research interest. This work presents a pyrene-based Schiff base (PYSC), as a dual chemosensing probe for heavy metal sensing. The PYSC probe exhibits remarkable selectivity towards Hg<sup>2+</sup> and Cu<sup>2+</sup> ions in absorption and fluorescent spectroscopic techniques in a semi-aqueous medium and discern Hg<sup>2+</sup> and Cu<sup>2+</sup> ions in presence of high concentrations of other interfering species such as Pb<sup>2+</sup>, Cd<sup>2+</sup>, Zn<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup>, Mn<sup>2+</sup>, Fe<sup>2+</sup>, Cr<sup>3+</sup>, Ag<sup>+</sup>, etc., Sensing at PYSC follows aggregation-induced complexation that deliver red shift in fluorescence. The PYSC chemosensor shows a good linear relationship towards Hg<sup>2+</sup>/Cu<sup>2+</sup> detection with low detection limits of 3 and 15 nM for Cu<sup>2+</sup> and Hg<sup>2+</sup> ions, respectively. The photonic and analytical excellency of PYSC is utilized for intra-cellular imaging of Hg<sup>2+</sup>/Cu<sup>2+</sup> ions, and rapid colorimetric detection of Hg<sup>2+</sup>/Cu<sup>2+</sup> ions in water and food samples with adequate reliability. Thus, the PYSC chemosensor can be an alternative test tool for rapid determination of Hg<sup>2+</sup>/Cu<sup>2+</sup> ions in food and environmental water samples.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126785"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150542","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

Diffusion behavior of phase change materials at the interface of aged asphalt binder based on molecular dynamics simulation and experimental analysis

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126758

Yingjie Hou , Feng Ma , Zhen Fu , Jiasheng Dai , Yujie Tang , Tao Wang , Wenhao Dong , Yalu Wen , Ke Shi

To investigate the diffusion behavior of phase change materials (PCMs) in differently aged asphalts during leakage and their impact on asphalt performance, this study focuses on three PCMs: paraffin, lauric acid, and tetradecanol. The diffusion coefficients of these materials at various temperatures were predicted using molecular dynamics (MD) simulations, and their practical implications were evaluated through diffusion experiments and rheological property analysis. The results indicated that the diffusion coefficients of PCMs increased progressively with rising temperatures. Additionally, at mixing temperatures (160 °C), PCMs diffused more rapidly in older asphalt. However, this trend reversed at medium and low temperatures. Furthermore, the proximity of the material layer to the PCMs correlated with higher concentrations of PCMs in the asphalt and a greater impact on its performance. Dynamic shear rheometer (DSR) tests revealed that PCM diffusion into asphalt reduced its resistance to high-temperature deformation while enhancing its resistance to low-temperature cracking. The impact of PCMs on the rheological properties of asphalt increased with the degree of aging. Lauric acid, due to its attraction to the strongly polar asphaltenes and resins in asphalt, exerted a more pronounced effect on the rheological properties of long-term aged asphalt. In contrast, paraffin, with its longer molecular chain, had the least impact. Although diffusion was a long-term and slow process, the high temperatures during asphalt mixing were sufficient to modify asphalt properties to a depth of 10 mm. Thus, preventing PCM leakage during the mixing process should have been prioritized.

{"title":"Diffusion behavior of phase change materials at the interface of aged asphalt binder based on molecular dynamics simulation and experimental analysis","authors":"Yingjie Hou , Feng Ma , Zhen Fu , Jiasheng Dai , Yujie Tang , Tao Wang , Wenhao Dong , Yalu Wen , Ke Shi","doi":"10.1016/j.molliq.2024.126758","DOIUrl":"10.1016/j.molliq.2024.126758","url":null,"abstract":"<div><div>To investigate the diffusion behavior of phase change materials (PCMs) in differently aged asphalts during leakage and their impact on asphalt performance, this study focuses on three PCMs: paraffin, lauric acid, and tetradecanol. The diffusion coefficients of these materials at various temperatures were predicted using molecular dynamics (MD) simulations, and their practical implications were evaluated through diffusion experiments and rheological property analysis. The results indicated that the diffusion coefficients of PCMs increased progressively with rising temperatures. Additionally, at mixing temperatures (160 °C), PCMs diffused more rapidly in older asphalt. However, this trend reversed at medium and low temperatures. Furthermore, the proximity of the material layer to the PCMs correlated with higher concentrations of PCMs in the asphalt and a greater impact on its performance. Dynamic shear rheometer (DSR) tests revealed that PCM diffusion into asphalt reduced its resistance to high-temperature deformation while enhancing its resistance to low-temperature cracking. The impact of PCMs on the rheological properties of asphalt increased with the degree of aging. Lauric acid, due to its attraction to the strongly polar asphaltenes and resins in asphalt, exerted a more pronounced effect on the rheological properties of long-term aged asphalt. In contrast, paraffin, with its longer molecular chain, had the least impact. Although diffusion was a long-term and slow process, the high temperatures during asphalt mixing were sufficient to modify asphalt properties to a depth of 10 mm. Thus, preventing PCM leakage during the mixing process should have been prioritized.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126758"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150762","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

Design of nonanoic acid composite vesicles as cosmetics carrier: Stability, skin permeability, antioxidant and antibacterial activity

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126772

Xinyu Fan , Ying Yang , Yuxi Gong , Yuqi Zhan , Xiangyu Zhang , Shi Zhou , Dongmei Wu

Based on the inherent alkaline adaptability of fatty acid vesicles (FAVs) when in contact with the human body, along with the very narrow pH window for the formation and application of FAVs, which is far from the physiological pH range, this study successfully prepared a composite vesicle of non-ionic surfactant Tween60 (TW60) with nonanoic acid (NA) to migrate and expand the pH window. Acid-base titration confirmed that adding varying proportions of TW60 to sodium nonanoate (SN) solutions expanded the pH window from 6.6–7.5 to 1.28–6.52, widening it by 5.24, as determined by conductivity and turbidity. Studies under different conditions such as ionic strength, temperature, and storage time indicated that NA/TW60-FAV exhibited excellent stability. At a myricetin (MYR) concentration of 1 mg/mL and a pH of 6, encapsulation efficiency (EE) was 93.03 ± 0.03 %, and the drug loading capacity (DLC) was 8.65 ± 0.02 %, reaching the highest values. In vitro release and skin permeation results indicated that compared to free MYR solution (1 mg/mL), the skin permeability of the MYR-loaded composite vesicles (NA/TW60/MYR-FAV) was 1.64 times that of the MYR solution, significantly increasing skin absorption and retention, with a pronounced sustained release effect. The antioxidant activity experiments confirmed a significant enhancement in its ability to scavenge DPPH, ferric ions, and hydroxyl radicals (OH). The antibacterial experiments showed that NA/TW60/MYR-FAV had significant inhibitory effects against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus), indicating potential applications in cosmetics. In summary, the pH range of the blank composite vesicles (NA/TW60-FAV) aligns with the requirements for human skin adaptation, significantly enhancing the intrinsic value of the loaded substance. This indicates that it is a reliable and stable vesicle carrier, offering preliminary evidence for further research and application in the cosmetics industry.

{"title":"Design of nonanoic acid composite vesicles as cosmetics carrier: Stability, skin permeability, antioxidant and antibacterial activity","authors":"Xinyu Fan , Ying Yang , Yuxi Gong , Yuqi Zhan , Xiangyu Zhang , Shi Zhou , Dongmei Wu","doi":"10.1016/j.molliq.2024.126772","DOIUrl":"10.1016/j.molliq.2024.126772","url":null,"abstract":"<div><div>Based on the inherent alkaline adaptability of fatty acid vesicles (FAVs) when in contact with the human body, along with the very narrow pH window for the formation and application of FAVs, which is far from the physiological pH range, this study successfully prepared a composite vesicle of non-ionic surfactant Tween60 (TW60) with nonanoic acid (NA) to migrate and expand the pH window. Acid-base titration confirmed that adding varying proportions of TW60 to sodium nonanoate (SN) solutions expanded the pH window from 6.6–7.5 to 1.28–6.52, widening it by 5.24, as determined by conductivity and turbidity. Studies under different conditions such as ionic strength, temperature, and storage time indicated that NA/TW60-FAV exhibited excellent stability. At a myricetin (MYR) concentration of 1 mg/mL and a pH of 6, encapsulation efficiency (EE) was 93.03 ± 0.03 %, and the drug loading capacity (DLC) was 8.65 ± 0.02 %, reaching the highest values. <em>In vitro</em> release and skin permeation results indicated that compared to free MYR solution (1 mg/mL), the skin permeability of the MYR-loaded composite vesicles (NA/TW60/MYR-FAV) was 1.64 times that of the MYR solution, significantly increasing skin absorption and retention, with a pronounced sustained release effect. The antioxidant activity experiments confirmed a significant enhancement in its ability to scavenge DPPH, ferric ions, and hydroxyl radicals (OH). The antibacterial experiments showed that NA/TW60/MYR-FAV had significant inhibitory effects against Escherichia coli (<em>E. coli</em>) and Staphylococcus aureus (<em>S. aureus</em>), indicating potential applications in cosmetics. In summary, the pH range of the blank composite vesicles (NA/TW60-FAV) aligns with the requirements for human skin adaptation, significantly enhancing the intrinsic value of the loaded substance. This indicates that it is a reliable and stable vesicle carrier, offering preliminary evidence for further research and application in the cosmetics industry.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126772"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151023","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

Enhanced solvatochromic inversion in cationic stilbenes: Impact of π-extension on their solvent polarity sensitivity

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2024.126781

Ignacio Aburto , Matías Vidal , Raúl Mera-Adasme , Camila Pastenes , Carolina Aliaga , Moisés Domínguez

Two series of cationic stilbenes with different length of their π-systems were synthesized and their spectral response in a wide range of solvent polarities exhibited inverted solvatochromism, with an inversion point occurring in mildly polar solvents. The addition of the 1,4-phenylene unit in the charge-transfer pathway of the dyes caused a notable shift in the solvent polarity at which the solvatochromic inversion point occurred. Quantum mechanics calculations corroborated the experimental findings, demonstrating charge transfer from the HOMO to the LUMO, with the 1,4-phenylene unit affecting orbital distribution. Multiparametric analysis indicated that these spectral behaviors are the result of a compensation of the sensitivity of the extended dyes to solvent acidity by solvent basicity, polarizability, and dipolarity. This study highlights the importance of π-extension in tuning the solvatochromic response of cationic dyes.

引用次数: 0

Integrating computational and experimental insights into osmolyte-driven activation of Geobacillus kaustophilus L-asparaginase for acrylamide mitigation

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-01 DOI: 10.1016/j.molliq.2025.127072

F.İnci Özdemir , Burak Servili , Özge Demirtaş , Gözde Şükür , Ahmet Tülek , Deniz Yildirim

Osmolytes play a critical role in enhancing the stability and activity of enzymes for industrial applications. This study systematically investigated the effects of various osmolytes on the activity, optimal pH, temperature, stability, metal ion effects, storage, and acrylamide mitigation performance of L-asparaginase from the thermophilic Geobacillus kaustophilus (GkASNase). The experimental findings were further supported by computationally integrated tools such as homology modeling, docking, and molecular dynamics (MD) simulations. Among the selected osmolytes (maltose, sorbitol, trehalose, glycine, and sucrose), GkASNase showed the highest stability during 30 days of storage in the presence of maltose and arginine. Maltose increased GkASNase activity approximately 2-fold at 37 °C and 55 °C. In the presence of osmolytes, the K_m values of GkASNase decreased and the V_max values increased compared to controls at 37 °C and 55 °C. In the presence of osmolytes, the acrylamide mitigation performance of GkASNase increased by 1.7-fold in a 15 min reaction. The computational analysis indicates that L-asparagine as substrate enhances protein compactness and stability, while arginine as osmolyte increases flexibility and optimizes water distribution around the enzyme. These findings provide novel insights into enzyme stabilization that have implications for therapeutic and biotechnological applications.

{"title":"Integrating computational and experimental insights into osmolyte-driven activation of Geobacillus kaustophilus L-asparaginase for acrylamide mitigation","authors":"F.İnci Özdemir , Burak Servili , Özge Demirtaş , Gözde Şükür , Ahmet Tülek , Deniz Yildirim","doi":"10.1016/j.molliq.2025.127072","DOIUrl":"10.1016/j.molliq.2025.127072","url":null,"abstract":"<div><div>Osmolytes play a critical role in enhancing the stability and activity of enzymes for industrial applications. This study systematically investigated the effects of various osmolytes on the activity, optimal pH, temperature, stability, metal ion effects, storage, and acrylamide mitigation performance of L-asparaginase from the thermophilic <em>Geobacillus kaustophilus</em> (<em>Gk</em>ASNase). The experimental findings were further supported by computationally integrated tools such as homology modeling, docking, and molecular dynamics (MD) simulations. Among the selected osmolytes (maltose, sorbitol, trehalose, glycine, and sucrose), <em>Gk</em>ASNase showed the highest stability during 30 days of storage in the presence of maltose and arginine. Maltose increased <em>Gk</em>ASNase activity approximately 2-fold at 37 °C and 55 °C. In the presence of osmolytes, the <em>K<sub>m</sub></em> values of <em>Gk</em>ASNase decreased and the <em>V<sub>max</sub></em> values increased compared to controls at 37 °C and 55 °C. In the presence of osmolytes, the acrylamide mitigation performance of <em>Gk</em>ASNase increased by 1.7-fold in a 15 min reaction. The computational analysis indicates that L-asparagine as substrate enhances protein compactness and stability, while arginine as osmolyte increases flexibility and optimizes water distribution around the enzyme. These findings provide novel insights into enzyme stabilization that have implications for therapeutic and biotechnological applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"423 ","pages":"Article 127072"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169538","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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