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Hydroquinone clathrates as hydrogen storage media: An analysis using Grand-Canonical Monte Carlo molecular simulation
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127366
Brais Rodríguez-García , Germán Pérez-Sánchez , Martín Pérez-Rodríguez , Manuel M. Piñeiro
Hydrates and clathrates have been suggested as potential gas separation and storage materials. For the case of hydrogen, previous results have evidenced that hydroquinone clathrates represent a feasible alternative for storage if compared to other options. The possibility of multiple clathrate cell occupation has been already demonstrated, so the key for a practical implementation of this solution is a detailed knowledge about the clathrate filling mechanism, and the upper occupancy limits. Identifying the optimal conditions required to enhance structure occupation, and the atomic scale nature of the inclusion process itself, leads to the possibility of increasing hydrogen volumetric storage capacity. In this study, the hydroquinone clathrate hydrogen filling process has been analyzed through atomistic Grand-Canonical Monte Carlo (GCMC) molecular simulations over a wide temperature and pressure range. The results obtained describe quantitatively the theoretical clathrate filling process, as well as the succession of multiple occupancy modes for the crystalline clathrate cells. The isotherms obtained have been correlated accurately using a mathematical model derived from the classical equation of Langmuir isotherms. The molecular simulation results presented describe the maximum hydrogen structural capacity, providing a valuable insight on the occurrence of multiple occupancy modes, a phenomenon not well described yet. The methodology used in this case can be extended to analyze hydrogen storage capacity inside other nanoporous materials.
{"title":"Hydroquinone clathrates as hydrogen storage media: An analysis using Grand-Canonical Monte Carlo molecular simulation","authors":"Brais Rodríguez-García ,&nbsp;Germán Pérez-Sánchez ,&nbsp;Martín Pérez-Rodríguez ,&nbsp;Manuel M. Piñeiro","doi":"10.1016/j.molliq.2025.127366","DOIUrl":"10.1016/j.molliq.2025.127366","url":null,"abstract":"<div><div>Hydrates and clathrates have been suggested as potential gas separation and storage materials. For the case of hydrogen, previous results have evidenced that hydroquinone clathrates represent a feasible alternative for storage if compared to other options. The possibility of multiple clathrate cell occupation has been already demonstrated, so the key for a practical implementation of this solution is a detailed knowledge about the clathrate filling mechanism, and the upper occupancy limits. Identifying the optimal conditions required to enhance structure occupation, and the atomic scale nature of the inclusion process itself, leads to the possibility of increasing hydrogen volumetric storage capacity. In this study, the hydroquinone clathrate hydrogen filling process has been analyzed through atomistic Grand-Canonical Monte Carlo (GCMC) molecular simulations over a wide temperature and pressure range. The results obtained describe quantitatively the theoretical clathrate filling process, as well as the succession of multiple occupancy modes for the crystalline clathrate cells. The isotherms obtained have been correlated accurately using a mathematical model derived from the classical equation of Langmuir isotherms. The molecular simulation results presented describe the maximum hydrogen structural capacity, providing a valuable insight on the occurrence of multiple occupancy modes, a phenomenon not well described yet. The methodology used in this case can be extended to analyze hydrogen storage capacity inside other nanoporous materials.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127366"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620920","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
Induced re-entrant SmA phase in binary mixtures of lactic acid derivatives
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127284
Sergei Stulov , Věra Hamplová , Martin Cigl , Zuzana Bohmová , Pavlo Golub , Ewa Gorecka , Damian Pociecha , Vladimíra Novotná
Re-entrance phenomenon is a unique effect, which is rare even in the field of liquid crystals. We synthesized a homologue series of lactic acid derivatives nZBBL, with one homologue showing a re-entrant smectic A (SmARE) phase at lower temperatures than the ferroelectric smectic C (SmC*) phase. However, neighbouring homologues revealed a regular mesomorphic behaviour, with only the SmA phase or with the regular SmA-SmC* phase sequence. In the presented contribution, we have prepared and pursued the binary mixtures with the aim to elucidate the re-entrance phenomenon for this molecular system. Results of our studies demonstrate how the re-entrant SmARE phase can be stabilized with respect to the concentration of individual homologues. Dielectric spectroscopy, X-ray diffraction studies and spontaneous polarization measurements were carried out to characterize binary mixtures and establish the phase diagrams. We found out the re-entrant SmARE phase in binary mixtures of homologues even though neither of them showed a re-entrant behaviour. The gained knowledge about the studied binary systems allowed us to tune the mesogenic properties in a predictable way.
{"title":"Induced re-entrant SmA phase in binary mixtures of lactic acid derivatives","authors":"Sergei Stulov ,&nbsp;Věra Hamplová ,&nbsp;Martin Cigl ,&nbsp;Zuzana Bohmová ,&nbsp;Pavlo Golub ,&nbsp;Ewa Gorecka ,&nbsp;Damian Pociecha ,&nbsp;Vladimíra Novotná","doi":"10.1016/j.molliq.2025.127284","DOIUrl":"10.1016/j.molliq.2025.127284","url":null,"abstract":"<div><div>Re-entrance phenomenon is a unique effect, which is rare even in the field of liquid crystals. We synthesized a homologue series of lactic acid derivatives nZBBL, with one homologue showing a re-entrant smectic A (SmA<sub>RE</sub>) phase at lower temperatures than the ferroelectric smectic C (SmC*) phase. However, neighbouring homologues revealed a regular mesomorphic behaviour, with only the SmA phase or with the regular SmA-SmC* phase sequence. In the presented contribution, we have prepared and pursued the binary mixtures with the aim to elucidate the re-entrance phenomenon for this molecular system. Results of our studies demonstrate how the re-entrant SmA<sub>RE</sub> phase can be stabilized with respect to the concentration of individual homologues. Dielectric spectroscopy, X-ray diffraction studies and spontaneous polarization measurements were carried out to characterize binary mixtures and establish the phase diagrams. We found out the re-entrant SmA<sub>RE</sub> phase in binary mixtures of homologues even though neither of them showed a re-entrant behaviour. The gained knowledge about the studied binary systems allowed us to tune the mesogenic properties in a predictable way.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127284"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685989","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
On the autodissociation of water
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127329
Pedro P. Madeira
When under the influence of pressure or temperature, water behaves differently compared to other liquids. One possible explanation for such unusual behaviour is that water consists of two main groups of molecules with different properties, whose proportions vary with pressure and temperature. If this is indeed the case, it would be reasonable to consider that its molecular origin results from water’s autodissociation.
In this study, I investigated water’s autodissociation, explicitly examining how experimental variables such as the presence of electrolytes and temperature affect it and the extent to which water ions influence surrounding molecules, particularly the properties of dissolved solutes. The pH electrode was the primary experimental technique, complemented by calorimetry and ultraviolet–visible spectroscopy.
The results suggest that due to its self-ionisation, water contains a fluctuating population of molecules that propagates over time, which causes water to exhibit acidic properties. It was also shown that the autodissociation of water, and therefore the spread of this fluctuating population of molecules, is intensified by the increased kinetic energy and is an exothermic process. Hence, it is possible to control its propagation and extent of influence, which was found to significantly impact the properties of dissolved solutes, including the ultraviolet–visible spectrum of 4-nitrophenol and the biological activity of laccase.
Thus, the experimental facts reported herein show that even at a concentration as low as one-tenth of a micromole per litre, water ions propagate and exert considerable influence on dissolved solutes, supporting the so-called conjecture of “two waters”. Moreover, the experimental facts strongly support the concept according to which water is an active matrix that plays an active role in the physicochemical properties of the dissolved substances.
{"title":"On the autodissociation of water","authors":"Pedro P. Madeira","doi":"10.1016/j.molliq.2025.127329","DOIUrl":"10.1016/j.molliq.2025.127329","url":null,"abstract":"<div><div>When under the influence of pressure or temperature, water behaves differently compared to other liquids. One possible explanation for such unusual behaviour is that water consists of two main groups of molecules with different properties, whose proportions vary with pressure and temperature. If this is indeed the case, it would be reasonable to consider that its molecular origin results from water’s autodissociation.</div><div>In this study, I investigated water’s autodissociation, explicitly examining how experimental variables such as the presence of electrolytes and temperature affect it and the extent to which water ions influence surrounding molecules, particularly the properties of dissolved solutes. The pH electrode was the primary experimental technique, complemented by calorimetry and ultraviolet–visible spectroscopy.</div><div>The results suggest that due to its self-ionisation, water contains a fluctuating population of molecules that propagates over time, which causes water to exhibit acidic properties. It was also shown that the autodissociation of water, and therefore the spread of this fluctuating population of molecules, is intensified by the increased kinetic energy and is an exothermic process. Hence, it is possible to control its propagation and extent of influence, which was found to significantly impact the properties of dissolved solutes, including the ultraviolet–visible spectrum of 4-nitrophenol and the biological activity of laccase.</div><div>Thus, the experimental facts reported herein show that even at a concentration as low as one-tenth of a micromole per litre, water ions propagate and exert considerable influence on dissolved solutes, supporting the so-called conjecture of “two waters”. Moreover, the experimental facts strongly support the concept according to which water is an active matrix that plays an active role in the physicochemical properties of the dissolved substances.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127329"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
How does the molar ratio between two anions affect the properties of surface active double salt ionic liquids (DSILs)?
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127379
Tomasz Rzemieniecki , Damian K. Kaczmarek , Witold Stachowiak , Katarzyna Marcinkowska , Michał Niemczak
The strategy of mixing ionic liquids enables the formation of double salt ionic liquids (DSILs)—liquid systems consisting of three or more ions with tailored, beneficial properties that are crucial for designing new active chemical ingredients. In this study, we utilized this approach to obtain new DSILs containing a common surface active cation with a hexadecyl substituent and two anions derived from commonly used synthetic auxin herbicides—4-chloro-2-methylphenoxyacetic acid (MCPA) and 3,6-dichloro-2-methoxybenzoic acid (dicamba)—at varying molar ratios. Nuclear magnetic resonance analysis revealed significant chemical shift changes (up to 0.256 ppm for the methylene group in MCPA anion) which were linearly or exponentially dependent on the molar ratio of the DSIL counterparts, indicating specific, competitive interactions between the ions. The performed studies of physicochemical properties, including density, refractive index, and phase transition temperatures in most cases indicated a linear dependence of these properties on the molar ratio of the DSIL constituents. However, combining two surface-inactive anions unexpectedly enhanced surface activity of the analyzed systems. DSILs with molar ratios from 8:2 to 2:8 exhibited nearly 50 % lower critical micelle concentrations than their single-anion counterparts. This increase in surface activity was responsible for an almost twofold increase in the aquatic toxicity toward Chlorella vulgaris.
{"title":"How does the molar ratio between two anions affect the properties of surface active double salt ionic liquids (DSILs)?","authors":"Tomasz Rzemieniecki ,&nbsp;Damian K. Kaczmarek ,&nbsp;Witold Stachowiak ,&nbsp;Katarzyna Marcinkowska ,&nbsp;Michał Niemczak","doi":"10.1016/j.molliq.2025.127379","DOIUrl":"10.1016/j.molliq.2025.127379","url":null,"abstract":"<div><div>The strategy of mixing ionic liquids enables the formation of double salt ionic liquids (DSILs)—liquid systems consisting of three or more ions with tailored, beneficial properties that are crucial for designing new active chemical ingredients. In this study, we utilized this approach to obtain new DSILs containing a common surface active cation with a hexadecyl substituent and two anions derived from commonly used synthetic auxin herbicides—4-chloro-2-methylphenoxyacetic acid (MCPA) and 3,6-dichloro-2-methoxybenzoic acid (dicamba)—at varying molar ratios. Nuclear magnetic resonance analysis revealed significant chemical shift changes (up to 0.256 ppm for the methylene group in MCPA anion) which were linearly or exponentially dependent on the molar ratio of the DSIL counterparts, indicating specific, competitive interactions between the ions. The performed studies of physicochemical properties, including density, refractive index, and phase transition temperatures in most cases indicated a linear dependence of these properties on the molar ratio of the DSIL constituents. However, combining two surface-inactive anions unexpectedly enhanced surface activity of the analyzed systems. DSILs with molar ratios from 8:2 to 2:8 exhibited nearly 50 % lower critical micelle concentrations than their single-anion counterparts. This increase in surface activity was responsible for an almost twofold increase in the aquatic toxicity toward <em>Chlorella vulgaris</em>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127379"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643887","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
Enhancement of cold flowability of waxy crude oil using eco-friendly PPDs synthesized from stearic acid and lauric acid – Experimental, modelling, and mechanistic approach 使用由硬脂酸和月桂酸合成的环保型 PPD 增强含蜡原油的低温流动性 - 实验、建模和机理方法
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127363
Sampa Guin, Tarun Kumar Naiya
Waxy crude oil suffers from several flow assurance issues due to wax deposition, which results in poor cold flowability and complex rheological behavior, particularly at lower temperatures. To address these problems, several costly non-biodegradable chemicals are used, which make the project unprofitable and non-environmentally. There are very few application studies on biodegradable PPDs in field crude oil, particularly in Indian field crude oil. So, present studies focus on the synthesis of novel biodegradable Polyethylene glycol-based fatty esters utilizing stearic acid (PEGS) and lauric acid (PEGL) and used as environmentally friendly pour point depressants (PPDs) to overcome wax deposition issue. Comparative impact and effectiveness of PEGS and PEGL on flow assurance were evaluated using pour point, wax deposition, DSC, and rheological investigations that included viscosity, yield stress, rheomalaxis, and viscoelastic characteristics. Due to differences in the chain lengths of synthesized PPDs, impacts were also dissimilar. The mechanism of interaction between PPDs and wax particles was also explored using XRD and microscopic analysis. At a minimum concentration of 600 ppm, the addition of PEGL and PEGS depress the pour point of waxy crude oil by 12 °C to 15 °C respectively. A substantial decrease in viscosity was observed (54 % to 76 % respectively for PEGL and PEGS addition) and yield stress decreased by more than 70 % at 30 °C. Rheological modeling analysis revealed a transition from Bingham plastic to shear-thinning Casson behavior after dosing with PEGS and PEGL. PEGS outperformed PEGL because of longer carbon chain that is better co-crystallized with wax crystals and prevents the wax crystallization process. Biodegradability and toxicity were tested using BOD (OECD 301) and toxicity test (OECD 203 Standard) and it was confirmed that the synthesized PPDS (PEGS and PEGL) both are biodegradable and nontoxic in nature. So, synthesized PPDs may be used as a cost-effective, environmentally friendly solution for addressing wax deposition problem for enhancing the cold flowability of waxy crude oil with a minimal dosage.
{"title":"Enhancement of cold flowability of waxy crude oil using eco-friendly PPDs synthesized from stearic acid and lauric acid – Experimental, modelling, and mechanistic approach","authors":"Sampa Guin,&nbsp;Tarun Kumar Naiya","doi":"10.1016/j.molliq.2025.127363","DOIUrl":"10.1016/j.molliq.2025.127363","url":null,"abstract":"<div><div>Waxy crude oil suffers from several flow assurance issues due to wax deposition, which results in poor cold flowability and complex rheological behavior, particularly at lower temperatures. To address these problems, several costly non-biodegradable chemicals are used, which make the project unprofitable and non-environmentally. There are very few application studies on biodegradable PPDs in field crude oil, particularly in Indian field crude oil. So, present studies focus on the synthesis of novel biodegradable Polyethylene glycol-based fatty esters utilizing stearic acid (PEGS) and lauric acid (PEGL) and used as environmentally friendly pour point depressants (PPDs) to overcome wax deposition issue. Comparative impact and effectiveness of PEGS and PEGL on flow assurance were evaluated using pour point, wax deposition, DSC, and rheological investigations that included viscosity, yield stress, rheomalaxis, and viscoelastic characteristics. Due to differences in the chain lengths of synthesized PPDs, impacts were also dissimilar. The mechanism of interaction between PPDs and wax particles was also explored using XRD and microscopic analysis. At a minimum concentration of 600 ppm, the addition of PEGL and PEGS depress the pour point of waxy crude oil by 12 °C to 15 °C respectively. A substantial decrease in viscosity was observed (54 % to 76 % respectively for PEGL and PEGS addition) and yield stress decreased by more than 70 % at 30 °C. Rheological modeling analysis revealed a transition from Bingham plastic to shear-thinning Casson behavior after dosing with PEGS and PEGL. PEGS outperformed PEGL because of longer carbon chain that is better co-crystallized with wax crystals and prevents the wax crystallization process. Biodegradability and toxicity were tested using BOD (OECD 301) and toxicity test (OECD 203 Standard) and it was confirmed that the synthesized PPDS (PEGS and PEGL) both are biodegradable and nontoxic in nature. So, synthesized PPDs may be used as a cost-effective, environmentally friendly solution for addressing wax deposition problem for enhancing the cold flowability of waxy crude oil with a minimal dosage.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127363"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628921","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
Solvent-dependent conformational transitions of poly- and oligo-oxyethylene under strong electric fields: Insights from molecular dynamics simulations
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127362
Šárka Dědičová, Jan Dočkal, Jan Jirsák, Filip Moučka
During the fabrication of nonwoven nanotextiles by electrospinning, polymer solutions are subjected to intense external electric fields, especially near the tip of the Taylor cone, where electric field lines concentrate. Under such conditions, significant conformational changes in polymers can occur, influencing the properties of the resulting nanofibers. This study investigates the restructuring of oligo- and poly-oxyethylene chains of different lengths – from 1 to 32 monomer units – in response to strong electric fields in two solvents – water and methanol – using molecular dynamics simulations. The findings reveal that very short chains tend to arrange themselves perpendicularly to the applied electric field. However, as chain length increases, solvent-specific effects emerge, resulting in distinct behaviors in water versus methanol. In methanol, polymer coils are compressed in the direction of the electric field, whereas in water they are elongated parallel to the field leading to a prolate shape. We attribute this behavior to the disruption of multiple hydrogen bonds in the region where the polymer coils come into contact with the solvent. This disruption leads to an excess of donor sites from solvent molecules. In water, where there are relatively few unoccupied acceptor sites available, the donor centers remain unbound, prompting the solvent to favor prolate coil conformations with minimal hydrogen bond disruption. Conversely, in methanol, the excess donor centers readily bind to free acceptor sites on oxygen atoms, resulting in the conservation of the oblate shape of the polymer coil.
{"title":"Solvent-dependent conformational transitions of poly- and oligo-oxyethylene under strong electric fields: Insights from molecular dynamics simulations","authors":"Šárka Dědičová,&nbsp;Jan Dočkal,&nbsp;Jan Jirsák,&nbsp;Filip Moučka","doi":"10.1016/j.molliq.2025.127362","DOIUrl":"10.1016/j.molliq.2025.127362","url":null,"abstract":"<div><div>During the fabrication of nonwoven nanotextiles by electrospinning, polymer solutions are subjected to intense external electric fields, especially near the tip of the Taylor cone, where electric field lines concentrate. Under such conditions, significant conformational changes in polymers can occur, influencing the properties of the resulting nanofibers. This study investigates the restructuring of oligo- and poly-oxyethylene chains of different lengths – from 1 to 32 monomer units – in response to strong electric fields in two solvents – water and methanol – using molecular dynamics simulations. The findings reveal that very short chains tend to arrange themselves perpendicularly to the applied electric field. However, as chain length increases, solvent-specific effects emerge, resulting in distinct behaviors in water versus methanol. In methanol, polymer coils are compressed in the direction of the electric field, whereas in water they are elongated parallel to the field leading to a prolate shape. We attribute this behavior to the disruption of multiple hydrogen bonds in the region where the polymer coils come into contact with the solvent. This disruption leads to an excess of donor sites from solvent molecules. In water, where there are relatively few unoccupied acceptor sites available, the donor centers remain unbound, prompting the solvent to favor prolate coil conformations with minimal hydrogen bond disruption. Conversely, in methanol, the excess donor centers readily bind to free acceptor sites on oxygen atoms, resulting in the conservation of the oblate shape of the polymer coil.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127362"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620912","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 and performance evaluation of an efficient nano-particle viscosity reducer for enhanced heavy oil recovery in Pingfangwang Oilfield
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127381
Wenxun Zhao , Jingjing Liu , Xianhua Gao , Xuehong Qi , Pan Wang , Xiaoqiang Liu , Yue Shi , Qing You
Unconventional resources, such as heavy oil, have become strategic alternatives to conventional reservoirs. The Pingfangwang Oilfield, a major heavy oil production site within the Shengli Oilfield in China, contains formation oil with a viscosity of 500–800 mPa·s, an oil recovery rate of 0.2–0.3 %, and a recovery factor of 20–30 %. Given the crude oil parameters and reservoir characteristics of the Pingfangwang Oilfield, this study developed a highly efficient active nano viscosity reducer. The active nano viscosity reducer exhibited a microscopic dispersion size of ∼20 nm, with a surface enriched with long-chain alkanes and polar amide groups. Laboratory results indicated that 0.3 wt% of the active nano viscosity reducer lowered the oil–water interfacial tension to 19.65 mN/m. After treatment, the water contact angle on the core surface ranged from 135.4° to 141.2°, thereby effectively enhancing interfacial activity. In comparison with conventional surfactants and commercial nanomaterials, the active nano viscosity reducer achieved an oil film stripping efficiency of >90 %, and the viscosity reduction rate in the reservoir environment exceeded 90 %. To elucidate its viscosity reduction mechanism, a molecular simulation system was developed according to the composition of the heavy oil in the field, using GROMACS software. Simulations revealed the mechanism by which the active nano viscosity reducer reduced heavy oil viscosity. Specifically, the viscosity reducer molecules disrupted the stacking structure of asphaltene molecules, formed stronger hydrogen bonds, and effectively inserted themselves into the structure, thereby breaking the asphaltene network and lowering the viscosity. This study offered both theoretical foundation and technical support for the efficient development of heavy oil in the Pingfangwang Oilfield through the application of an active nano viscosity reducer and insights into its mechanism.
{"title":"Synthesis and performance evaluation of an efficient nano-particle viscosity reducer for enhanced heavy oil recovery in Pingfangwang Oilfield","authors":"Wenxun Zhao ,&nbsp;Jingjing Liu ,&nbsp;Xianhua Gao ,&nbsp;Xuehong Qi ,&nbsp;Pan Wang ,&nbsp;Xiaoqiang Liu ,&nbsp;Yue Shi ,&nbsp;Qing You","doi":"10.1016/j.molliq.2025.127381","DOIUrl":"10.1016/j.molliq.2025.127381","url":null,"abstract":"<div><div>Unconventional resources, such as heavy oil, have become strategic alternatives to conventional reservoirs. The Pingfangwang Oilfield, a major heavy oil production site within the Shengli Oilfield in China, contains formation oil with a viscosity of 500–800 mPa·s, an oil recovery rate of 0.2–0.3 %, and a recovery factor of 20–30 %. Given the crude oil parameters and reservoir characteristics of the Pingfangwang Oilfield, this study developed a highly efficient active nano viscosity reducer. The active nano viscosity reducer exhibited a microscopic dispersion size of ∼20 nm, with a surface enriched with long-chain alkanes and polar amide groups. Laboratory results indicated that 0.3 wt% of the active nano viscosity reducer lowered the oil–water interfacial tension to 19.65 mN/m. After treatment, the water contact angle on the core surface ranged from 135.4° to 141.2°, thereby effectively enhancing interfacial activity. In comparison with conventional surfactants and commercial nanomaterials, the active nano viscosity reducer achieved an oil film stripping efficiency of &gt;90 %, and the viscosity reduction rate in the reservoir environment exceeded 90 %. To elucidate its viscosity reduction mechanism, a molecular simulation system was developed according to the composition of the heavy oil in the field, using GROMACS software. Simulations revealed the mechanism by which the active nano viscosity reducer reduced heavy oil viscosity. Specifically, the viscosity reducer molecules disrupted the stacking structure of asphaltene molecules, formed stronger hydrogen bonds, and effectively inserted themselves into the structure, thereby breaking the asphaltene network and lowering the viscosity. This study offered both theoretical foundation and technical support for the efficient development of heavy oil in the Pingfangwang Oilfield through the application of an active nano viscosity reducer and insights into its mechanism.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127381"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628916","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
Exploring the potential of hydrogel adsorbents for antibiotic removal from water: A review
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-12 DOI: 10.1016/j.molliq.2025.127383
Priya Sharma , Manish Sharma , Deepti Nimesh , Ragini Gupta
The emergence of antibiotic resistance due to contaminated water has raised concerns because of their potential to disrupt the endocrine system and their persistence in aquatic environments, which pose risks to both aquatic life and human health, leading to various adverse effects on vital organs. This review focuses on the role of hydrogels as promising adsorbents for the removal of antibiotics from contaminated water through adsorption mechanisms. Hydrogels have gained considerable attention due to their remarkable properties, including high water retention capacity, porosity, biocompatibility, cost-effectiveness, and environmental sustainability and their ability to selectively adsorb antibiotics makes them a viable solution for mitigating pollution in water bodies. Additionally, the regenerative and reusable nature of hydrogels further enhances their applicability in wastewater treatment processes. The review compiles and analyzes recent research findings from 2020 to 2024, providing a comprehensive overview of hydrogel-based adsorption strategies for antibiotic removal. Various factors influencing adsorption efficiency, including hydrogel composition, surface modifications, environmental conditions, and antibiotic characteristics, are discussed in detail. Finally, the article addresses research challenges related to antibiotic removal and outlines future perspectives in tackling antibiotic pollution from water bodies and diminishing the harmful impacts of antibiotic contamination on aquatic ecosystems and human health.
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引用次数: 0
An insight into the effect of surface-active agents on the interfacial viscosity and stability of oil-in-water emulsions
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-11 DOI: 10.1016/j.molliq.2025.127370
Tofigh Salehnia , Rafat Parsaei , Masoud Riazi , Yousef Kazemzadeh
Emulsion formation is a common occurrence in oil production due to the presence of connate water in the reservoir and during various water-based enhanced oil recovery (EOR) methods. This study explores how the rheology of the water–oil interface, specifically interfacial viscosity, influences the stability of emulsions in the presence of surface-active materials. This parameter has been relatively overlooked in previous studies. The surface-active materials included CTAB as a cationic surfactant and CAPB as an amphoteric one and also monovalent and divalent salts commonly found in the Persian Gulf brine. Various tests were conducted to determine critical micelle concentration (CMC) by electrical conductivity method, interfacial tension (IFT) by pendant drop method, and interfacial viscosity by a rheometer. Furthermore, the emulsion stability was assessed by analyzing microscope images and investigating the changes in the oil droplet area over time. The results showed that the CMC of both surfactants is 300 ppm. When CTAB is dissolved in brine, its CMC is reduced to 200 ppm but CAPB showed no alteration. Also, monovalent salts had a more pronounced effect on reducing interfacial tension and enhancing emulsion stability for saturated synthetic oil compared to divalent salts. Moreover, adding high salinity brine to 25 ppm solution of CTAB decreased the IFT from 10 mN/m to 1 mN/m, while adding high salinity brine to 25 ppm solution of CAPB increased the IFT from 6 mN/m to 12 mN/m. Moreover, the interfacial viscosity at the interface of the two phases exhibited a strong dependence on the shear rate. In the presence of surfactant, the interfacial viscosity displayed shear thickening behavior and values less than 0.2 Pa·s·m were obtained, while in the presence of both surfactant and HPAM polymer, it exhibited shear thinning behavior. The presence of polymer increased the interfacial viscosity to more than 10 Pa·s·m, leading to improved emulsion stability. These results highlight the positive effect of the polymer as a stabilizer in emulsion systems. The findings from this research have several practical applications in the oil field, particularly in chemical enhanced oil recovery processes. These applications include the selection of suitable surfactants and polymers, optimization of brine formulation, and a deeper understanding of the relationship between interfacial viscosity and stability. This knowledge is essential for modifying emulsions to withstand the shear stresses typically encountered near the wellbore.
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引用次数: 0
Synthesis of Protium serratum fruit extract stabilized silver nanoparticles for the detection of iodine in solution and vapour phase
IF 5.3 2区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-03-11 DOI: 10.1016/j.molliq.2025.127348
Rituparna Saha , Subhojit Das , Suresh Chandra Biswas , Tarun Kumar Misra
This study presents an eco-friendly benign method for synthesizing silver nanoparticles (AgNPs) using Protium serratum (Indian red pear, IRP) fruit extract as a reducing and stabilizing agent, with AgNO3 serving as the metal precursor. The synthesis was completed in 60 min at 60 °C, demonstrating the potential for scalability for large-scale production. GC–MS and FT-IR spectroscopies were used to analyse the fruit extract, while UV–Vis spectroscopy, DLS, XRD, AFM, and TEM were used to characterize the synthesized IRP-AgNPs. The study confirmed the high crystallinity with an average crystallite size of 22 nm (XRD) and the particle size of 18.5 nm (TEM). The binding of phytochemicals to AgNPs was validated by Density Functional Theory (DFT) simulations. IRP-AgNPs were employed to quantify iodine in aqueous solutions using UV–Vis spectroscopy. The limits of linearity (LOL) and detection (LOD) have been found to be 0.241 mM and 0.032 mM, respectively. Additionally, paper-based test strips containing IRP-AgNPs have been fabricated to enable rapid visual iodine detection within 1 s through color change following exposure of the strips to iodine vapor. Furthermore, the solution-based method has successfully been used to detect iodine in spiked human blood serum, demonstrating its applicability in physiological environments and its potential utility in diagnosing iodine imbalance. To advancing sustainable nanotechnology, this green synthesis method emphasizes how natural resources can be used to create quick and affordable detection tools.
{"title":"Synthesis of Protium serratum fruit extract stabilized silver nanoparticles for the detection of iodine in solution and vapour phase","authors":"Rituparna Saha ,&nbsp;Subhojit Das ,&nbsp;Suresh Chandra Biswas ,&nbsp;Tarun Kumar Misra","doi":"10.1016/j.molliq.2025.127348","DOIUrl":"10.1016/j.molliq.2025.127348","url":null,"abstract":"<div><div>This study presents an eco-friendly benign method for synthesizing silver nanoparticles (AgNPs) using <em>Protium serratum</em> (Indian red pear, IRP) fruit extract as a reducing and stabilizing agent, with AgNO<sub>3</sub> serving as the metal precursor. The synthesis was completed in 60 min at 60 °C, demonstrating the potential for scalability for large-scale production. GC–MS and FT-IR spectroscopies were used to analyse the fruit extract, while UV–Vis spectroscopy, DLS, XRD, AFM, and TEM were used to characterize the synthesized IRP-AgNPs. The study confirmed the high crystallinity with an average crystallite size of 22 nm (XRD) and the particle size of 18.5 nm (TEM). The binding of phytochemicals to AgNPs was validated by Density Functional Theory (DFT) simulations. IRP-AgNPs were employed to quantify iodine in aqueous solutions using UV–Vis spectroscopy. The limits of linearity (LOL) and detection (LOD) have been found to be 0.241 mM and 0.032 mM, respectively. Additionally, paper-based test strips containing IRP-AgNPs have been fabricated to enable rapid visual iodine detection within 1 s through color change following exposure of the strips to iodine vapor. Furthermore, the solution-based method has successfully been used to detect iodine in spiked human blood serum, demonstrating its applicability in physiological environments and its potential utility in diagnosing iodine imbalance. To advancing sustainable nanotechnology, this green synthesis method emphasizes how natural resources can be used to create quick and affordable detection tools.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127348"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628909","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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