Molecular-level understanding of oil–water separation is critical for designing high-performance superwettable materials. Herein, molecular dynamics (MD) simulations are employed to investigate the interfacial behavior of zinc stearate (ZnSt)–modified polyurethane (PU) surfaces. Quantitative contact angle analysis reveals a transition from moderate wettability on pristine PU (water contact angle ≈ 61° ± 2, oil contact angle ≈ 44° ± 2) to pronounced superhydrophobic–superoleophilic behavior after ZnSt modification, with a water contact angle of ≈ 169° ± 2 and an oil contact angle below 5°. Energy analyses show a substantial increase in oil–surface interaction energy (stabilizing near ≈ 115 kcal·mol−1) and a marked reduction in water adhesion. Radial distribution functions, mean square displacement, and density profiles confirm weakened water–surface interactions and enhanced lateral mobility and multilayer adsorption of oil on ZnSt-modified PU. The close agreement between simulated contact angles and reported experimental values validates the computational framework. These results elucidate the molecular mechanisms governing selective wettability and provide quantitative guidance for the design of advanced PU-based oil–water separation materials.
{"title":"Molecular insights into zinc stearate nanoparticle-modified polyurethane foam for efficient water–oil separation","authors":"Fatemeh Sadati , Yousef Tamsilian , Reza Mossayebi Behbahani","doi":"10.1016/j.molliq.2026.129287","DOIUrl":"10.1016/j.molliq.2026.129287","url":null,"abstract":"<div><div>Molecular-level understanding of oil–water separation is critical for designing high-performance superwettable materials. Herein, molecular dynamics (MD) simulations are employed to investigate the interfacial behavior of zinc stearate (ZnSt)–modified polyurethane (PU) surfaces. Quantitative contact angle analysis reveals a transition from moderate wettability on pristine PU (water contact angle ≈ 61° ± 2, oil contact angle ≈ 44° ± 2) to pronounced superhydrophobic–superoleophilic behavior after ZnSt modification, with a water contact angle of ≈ 169° ± 2 and an oil contact angle below 5°. Energy analyses show a substantial increase in oil–surface interaction energy (stabilizing near ≈ 115 kcal·mol<sup>−1</sup>) and a marked reduction in water adhesion. Radial distribution functions, mean square displacement, and density profiles confirm weakened water–surface interactions and enhanced lateral mobility and multilayer adsorption of oil on ZnSt-modified PU. The close agreement between simulated contact angles and reported experimental values validates the computational framework. These results elucidate the molecular mechanisms governing selective wettability and provide quantitative guidance for the design of advanced PU-based oil–water separation materials.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129287"},"PeriodicalIF":5.2,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035847","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}
β-Cyclodextrin, a cyclic oligosaccharide, is utilized as a nanosponge to facilitate sustained drug delivery. The therapeutic applications of oral diacerein (DCN) are hindered by its poor aqueous solubility, limited oral bioavailability, and dose-related side effects, including diarrhea. In this study, we hypothesized that diacerein-loaded β-cyclodextrin-based nanosponge could be developed for their clinical applications in diabetes management. Here, diphenyl carbonate (DPC) was used as a crosslinker, while the formulation was optimized using the QbD approach as per industrial requirements. The final optimized formulation had a particle size, zeta potential, polydispersity index, percentage yield, entrapment efficiency, and drug loading in the range of 336.6 ± 5.3 nm, −22.4 ± 1.3 mV, 0.21 ± 0.03, 65.31 ± 3.8%, 87.18 ± 4.1%, and 29.06 ± 3.4%, respectively. Additionally, a solubilization efficiency study revealed that DCN solubility was increased by about 9.9-fold. The SEM images showed the spongy-porous structure of the nanosponge. FTIR, PXRD, and DSC studies confirmed suitable incorporation of diacerein in the nanosponge. In vitro release studies demonstrated sustained drug release up to 24 h. Stability studies confirmed that the nanosponge formulation remained highly stable under refrigerated conditions. In vivo studies showed a significant reduction in blood glucose levels, and histopathological analysis revealed regeneration of pancreatic β-cells in an alloxan-induced diabetic rat model. These findings suggest that βCD-NSPs could be a potential nanocarrier for oral delivery of diacerein in the management of diabetes mellitus.
{"title":"β-Cyclodextrin-based nanosponge of diacerein for accomplishing sustained delivery and anti-diabetic activity in animal model: development, QbD-based optimization, and in vivo study","authors":"Zahid Husain , Puja Nayak , Shikha Pandey , Rishi Paliwal , Shivani Rai Paliwal","doi":"10.1016/j.molliq.2026.129289","DOIUrl":"10.1016/j.molliq.2026.129289","url":null,"abstract":"<div><div>β-Cyclodextrin, a cyclic oligosaccharide, is utilized as a nanosponge to facilitate sustained drug delivery. The therapeutic applications of oral diacerein (DCN) are hindered by its poor aqueous solubility, limited oral bioavailability, and dose-related side effects, including diarrhea. In this study, we hypothesized that diacerein-loaded β-cyclodextrin-based nanosponge could be developed for their clinical applications in diabetes management. Here, diphenyl carbonate (DPC) was used as a crosslinker, while the formulation was optimized using the QbD approach as per industrial requirements. The final optimized formulation had a particle size, zeta potential, polydispersity index, percentage yield, entrapment efficiency, and drug loading in the range of 336.6 ± 5.3 nm, −22.4 ± 1.3 mV, 0.21 ± 0.03, 65.31 ± 3.8%, 87.18 ± 4.1%, and 29.06 ± 3.4%, respectively. Additionally, a solubilization efficiency study revealed that DCN solubility was increased by about 9.9-fold. The SEM images showed the spongy-porous structure of the nanosponge. FTIR, PXRD, and DSC studies confirmed suitable incorporation of diacerein in the nanosponge. <em>In vitro</em> release studies demonstrated sustained drug release up to 24 h. Stability studies confirmed that the nanosponge formulation remained highly stable under refrigerated conditions<em>. In vivo</em> studies showed a significant reduction in blood glucose levels, and histopathological analysis revealed regeneration of pancreatic β-cells in an alloxan-induced diabetic rat model. These findings suggest that βCD-NSPs could be a potential nanocarrier for oral delivery of diacerein in the management of diabetes mellitus.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129289"},"PeriodicalIF":5.2,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035902","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}
Pub Date : 2026-01-15DOI: 10.1016/j.molliq.2026.129255
Umesh Yadava , Shivani Negi , Pratima Vishwakarma
Epilepsy is a chronic neurological disorder that affects more than 50 million people globally and is characterized by recurrent seizures arising from abnormal neuronal activity. The primary therapeutic objective in epilepsy management is to achieve effective seizure control using safe and potent anticonvulsant agents. In this study, a comparative computational investigation was conducted on 18 selected anticonvulsants, including cannabidiol (CBD), to explore their molecular binding behavior with the bacterial sodium channel NavMs, which shares significant structural similarity with human Nav1 isoforms. Molecular docking, molecular dynamics (MD) simulations, and MM-GBSA free energy calculations were employed to analyze drug–channel interactions and binding energetics. All 18 anticonvulsant drugs were initially screened through docking at the pore domain of the NavMs channel, and the top three compounds, cannabidiol, lacosamide, and carbamazepine, were further evaluated using 300 ns MD simulations to account for receptor flexibility and induced-fit effects. The analyses revealed that CBD demonstrated comparable binding affinity and structural stability to standard anticonvulsants within the dynamic sodium channel environment, indicating a potential similar mechanism of sodium channel modulation. Incorporation of the POPC lipid bilayer enhanced ligand–channel interactions, highlighting the influence of the membrane environment on complex stabilization. Overall, this study provides molecular-level insights into the mechanism of anticonvulsant action and underscores the effectiveness of computational approaches in guiding rational drug design for epilepsy therapeutics.
{"title":"A comparative computational study of the action of various anticonvulsant drugs upon monomeric form of bacterial sodium channel (NavMs), homolog of human voltage-gated sodium channels","authors":"Umesh Yadava , Shivani Negi , Pratima Vishwakarma","doi":"10.1016/j.molliq.2026.129255","DOIUrl":"10.1016/j.molliq.2026.129255","url":null,"abstract":"<div><div>Epilepsy is a chronic neurological disorder that affects more than 50 million people globally and is characterized by recurrent seizures arising from abnormal neuronal activity. The primary therapeutic objective in epilepsy management is to achieve effective seizure control using safe and potent anticonvulsant agents. In this study, a comparative computational investigation was conducted on 18 selected anticonvulsants, including cannabidiol (CBD), to explore their molecular binding behavior with the bacterial sodium channel NavMs, which shares significant structural similarity with human Nav1 isoforms. Molecular docking, molecular dynamics (MD) simulations, and MM-GBSA free energy calculations were employed to analyze drug–channel interactions and binding energetics. All 18 anticonvulsant drugs were initially screened through docking at the pore domain of the NavMs channel, and the top three compounds, cannabidiol, lacosamide, and carbamazepine, were further evaluated using 300 ns MD simulations to account for receptor flexibility and induced-fit effects. The analyses revealed that CBD demonstrated comparable binding affinity and structural stability to standard anticonvulsants within the dynamic sodium channel environment, indicating a potential similar mechanism of sodium channel modulation. Incorporation of the POPC lipid bilayer enhanced ligand–channel interactions, highlighting the influence of the membrane environment on complex stabilization. Overall, this study provides molecular-level insights into the mechanism of anticonvulsant action and underscores the effectiveness of computational approaches in guiding rational drug design for epilepsy therapeutics.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129255"},"PeriodicalIF":5.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Corrigendum to “Diphosphonium based deep eutectic solvent for extraction of d- and f- elements from hydrochloric solutions” [J. Mol. Liq. 438 (2025) 128638]","authors":"U.M. Leksina , A.Yu Fominykh , A.Y. Shishov , N.E. Borisova , M.A. Gerasimov , P.I. Matveev","doi":"10.1016/j.molliq.2025.129171","DOIUrl":"10.1016/j.molliq.2025.129171","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"442 ","pages":"Article 129171"},"PeriodicalIF":5.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973241","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}
Pub Date : 2026-01-15DOI: 10.1016/j.molliq.2026.129271
Feiyu Kong , Xinru Shi , Licheng Zhang , Kang Hu , Dong Shi , Lijuan Li
With the rapid development of the new energy industry in recent years, the importance of lithium has become increasingly prominent; therefore, improving the comprehensive utilization efficiency of lithium resources is particularly crucial. This study focuses on the recovery of lithium from the lithium precipitation mother liquor of lithium carbonate and has developed a solvent extraction system based on salicylate esters. Compared with traditional solvent extraction systems, the extraction system proposed in this work exhibits advantages such as high capacity and fast phase separation. Using the lithium precipitation mother liquor as the raw material, under the condition of phase ratio O/A = 1/5, the lithium extraction rate can reach more than 95% through 2-stage countercurrent extraction, and the lithium loading capacity in the organic phase can reach 7.5 g/L. After 2-stage scrubbing and 1-stage stripping, a lithium-rich solution with a concentration of 35 g/L can be obtained, which greatly simplifies the lithium recovery process. Furthermore, the system designed in this study demonstrates excellent stability during the extraction-stripping cycle, with no occurrence of third-phase formation or solid precipitation. The mechanism of lithium‑sodium separation by the system was investigated using ESI-MS, FT-IR, and DFT. The results indicate that both lithium and sodium form 1:1:1 complexes with the ligand in the organic phase; however, there is a significant difference in the complexation energy during the formation of complexes between lithium‑sodium and the ligands, thereby enabling the extraction separation of the two. This work proposes a new and feasible approach for the efficient recovery of lithium.
{"title":"Recovery of lithium from lithium carbonate precipitation mother liquor using ethylhexyl salicylate and trialkylphosphine oxide system","authors":"Feiyu Kong , Xinru Shi , Licheng Zhang , Kang Hu , Dong Shi , Lijuan Li","doi":"10.1016/j.molliq.2026.129271","DOIUrl":"10.1016/j.molliq.2026.129271","url":null,"abstract":"<div><div>With the rapid development of the new energy industry in recent years, the importance of lithium has become increasingly prominent; therefore, improving the comprehensive utilization efficiency of lithium resources is particularly crucial. This study focuses on the recovery of lithium from the lithium precipitation mother liquor of lithium carbonate and has developed a solvent extraction system based on salicylate esters. Compared with traditional solvent extraction systems, the extraction system proposed in this work exhibits advantages such as high capacity and fast phase separation. Using the lithium precipitation mother liquor as the raw material, under the condition of phase ratio O/A = 1/5, the lithium extraction rate can reach more than 95% through 2-stage countercurrent extraction, and the lithium loading capacity in the organic phase can reach 7.5 g/L. After 2-stage scrubbing and 1-stage stripping, a lithium-rich solution with a concentration of 35 g/L can be obtained, which greatly simplifies the lithium recovery process. Furthermore, the system designed in this study demonstrates excellent stability during the extraction-stripping cycle, with no occurrence of third-phase formation or solid precipitation. The mechanism of lithium‑sodium separation by the system was investigated using ESI-MS, FT-IR, and DFT. The results indicate that both lithium and sodium form 1:1:1 complexes with the ligand in the organic phase; however, there is a significant difference in the complexation energy during the formation of complexes between lithium‑sodium and the ligands, thereby enabling the extraction separation of the two. This work proposes a new and feasible approach for the efficient recovery of lithium.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129271"},"PeriodicalIF":5.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074427","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}
Pub Date : 2026-01-15DOI: 10.1016/j.molliq.2026.129265
Nаtаlyа Sh. Lebedevа , Elenа S. Yurinа , Sаbir S. Guseinоv , Аleksey N. Kiselev , Mikhаil А. Lebedev , Irinа А. Skоrоbоgаtkinа , Sergey А. Syrbu
The prасtiсаl useful prоperties оf sulfо derivаtives оf pоrphyrins depend signifiсаntly оn pH. Fоr exаmple, саnсer сells hаve а mоre асidiс envirоnment (pH = 5.5) соmpаred tо nоrmаl сells (pH = 7.2). The effeсt оf pH (5.5 ≤ pH ≤ 6.5 аnd 7.4) оn the соmplexing аbility tоwаrds BSА аnd the phоtосаtаlytiс асtivity оf sulfо-substituted pоrphyrins соntаining а hydrоphоbiс peripherаl substituent (а residue оf benzоthiаzоle, benzimidаzоle аnd benzоxаzоle) wаs studied.
Ассоrding tо аbsоrptiоn аnd fluоresсenсe speсtrоsсоpy, it wаs fоund thаt аt pH = 7.4, pоrphyrins in mоnоmeriс fоrm bind tо prоtein. The lосаlizаtiоn оf pоrphyrins inside the prоtein glоbule wаs prоven by IR speсtrоsсоpy, thermосhemiсаl аnаlysis, stаtiоnаry аnd time-resоlved fluоrimetry. It wаs fоund thаt the соmplexаtiоn оf pоrphyrins with BSА leаds tо аn inсreаse in the prоpоrtiоn оf disоrdered struсtures аnd β-sheets аnd а deсreаse in the thermаl resistаnсe оf prоtein. Phоtоirrаdiаtiоn оf соmplexes оf BSА with pоrphyrins led tо оxidаtiоn оf prоtein struсtures.
In the rаnge оf 5.5 ≤ pH ≤ 6.5 pоrphyrins exist in the fоrm оf H-self-аssосiаtes thаt аre nоt destrоyed when interасting with BSА; pоrphyrins dо nоt саuse сhаnges in the seсоndаry struсture оf the prоtein, but inсreаse its thermаl resistаnсe by 10°С. Аnаlysis оf phоtосаtаlytiс асtivity shоwed thаt pоrphyrin lоses its аbility tо phоtо-оxidize prоteins in weаkly асidiс envirоnments.
Pub Date : 2026-01-15DOI: 10.1016/j.molliq.2026.129266
Kata Szayly , Gergely Stankovits , András Szilágyi, Benjámin Gyarmati
Mucoadhesive formulations can improve the bioavailability of active ingredients in a patient-friendly manner compared to conventional, non-adhesive dosage forms. However, evaluating mucoadhesive performance is highly challenging on ex vivo samples due to the natural variability and storage difficulties of biological samples, thus mucosa-mimetic materials are becoming increasingly important for the robust, in vitro prediction of mucoadhesive properties. In this work, we prepared mucosa-mimetic hydrogels with closer resemblance in adhesive and viscoelastic properties to those of porcine small intestinal mucosa compared to previous models. To this end, we re-designed our previously developed mucin-containing poly(vinyl alcohol) (muc/PVA) hydrogel model, synthesized via the freeze-thaw method. Our approach has two key elements: minimizing the number of freeze-thaw cycles and tailoring the mechanical properties by the mucin content in the hydrogels. The adhesion on the mucosa-mimetic hydrogels was tested by using tablets of mucoadhesive excipients with highly dissimilar physicochemical properties: hydroxypropyl methylcellulose, slightly cross-linked poly(acrylic acid), and chitosan. The model hydrogels were able to differentiate the tablets in terms of their adhesion, and it was also possible to control the strength of adhesion by changing the mucin content of the hydrogels. Furthermore, muc/PVA hydrogels with a specific mucin content (6.5 wt%) displayed satisfactory similarity in viscoelasticity and adhesion towards all polymer tablets to small intestine, thus the studied range of muc/PVA hydrogels can be useful models in early development steps of novel mucoadhesive dosage forms.
{"title":"Engineering the viscoelastic and adhesive properties of mucosa-mimetic poly(vinyl alcohol)/mucin hydrogels to model the small intestinal mucosa","authors":"Kata Szayly , Gergely Stankovits , András Szilágyi, Benjámin Gyarmati","doi":"10.1016/j.molliq.2026.129266","DOIUrl":"10.1016/j.molliq.2026.129266","url":null,"abstract":"<div><div>Mucoadhesive formulations can improve the bioavailability of active ingredients in a patient-friendly manner compared to conventional, non-adhesive dosage forms. However, evaluating mucoadhesive performance is highly challenging on ex vivo samples due to the natural variability and storage difficulties of biological samples, thus mucosa-mimetic materials are becoming increasingly important for the robust, in vitro prediction of mucoadhesive properties. In this work, we prepared mucosa-mimetic hydrogels with closer resemblance in adhesive and viscoelastic properties to those of porcine small intestinal mucosa compared to previous models. To this end, we re-designed our previously developed mucin-containing poly(vinyl alcohol) (muc/PVA) hydrogel model, synthesized via the freeze-thaw method. Our approach has two key elements: minimizing the number of freeze-thaw cycles and tailoring the mechanical properties by the mucin content in the hydrogels. The adhesion on the mucosa-mimetic hydrogels was tested by using tablets of mucoadhesive excipients with highly dissimilar physicochemical properties: hydroxypropyl methylcellulose, slightly cross-linked poly(acrylic acid), and chitosan. The model hydrogels were able to differentiate the tablets in terms of their adhesion, and it was also possible to control the strength of adhesion by changing the mucin content of the hydrogels. Furthermore, muc/PVA hydrogels with a specific mucin content (6.5 wt%) displayed satisfactory similarity in viscoelasticity and adhesion towards all polymer tablets to small intestine, thus the studied range of muc/PVA hydrogels can be useful models in early development steps of novel mucoadhesive dosage forms.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129266"},"PeriodicalIF":5.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035962","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}
Pub Date : 2026-01-15DOI: 10.1016/j.molliq.2026.129269
Yuanyuan Kang , Jiao Shi , Jiahao Liu , Kun Cai , Qinghua Qin
Precise and controllable mass transfer at the nanoscale is crucial for advancing technologies such as targeted drug delivery and nanofluidic applications. This study proposed a nano-ejector model that features a capsule propelled by a salt solution confined in a carbon nanotube (CNT) under a pulsed electric field (EF). Molecular dynamic simulation results reveal that the introduction of even a few ions fundamentally shifts the mechanism from directional explosion of water cluster to efficient electrophoretic drag of hydrated ions, drastically lowering the critical EF intensity (Ecrit) that guarantee the bullet escaping from the nanotube. Optimal performance occurs at a medium concentration, where high ion density and fluidity enable cooperative propulsion. In highly concentrated brine, a rigid hydrogen-bond network causes ion blocking and suppresses ejection at low EF intensities. However, a strong EF induce a solid-to-liquid phase transition to restore ejection. The hydrated ion integrity without hydration shell stripping is essential for efficient electrophoretic drag. These insights provide a theoretical foundation and design principles for nanofluidic mass transport devices operating in complex ionic environments.
{"title":"Salt solution-based nano-ejector triggered by a pulsed electric field: a molecular dynamics study","authors":"Yuanyuan Kang , Jiao Shi , Jiahao Liu , Kun Cai , Qinghua Qin","doi":"10.1016/j.molliq.2026.129269","DOIUrl":"10.1016/j.molliq.2026.129269","url":null,"abstract":"<div><div>Precise and controllable mass transfer at the nanoscale is crucial for advancing technologies such as targeted drug delivery and nanofluidic applications. This study proposed a nano-ejector model that features a capsule propelled by a salt solution confined in a carbon nanotube (CNT) under a pulsed electric field (EF). Molecular dynamic simulation results reveal that the introduction of even a few ions fundamentally shifts the mechanism from directional explosion of water cluster to efficient electrophoretic drag of hydrated ions, drastically lowering the critical EF intensity (<em>E</em><sub>crit</sub>) that guarantee the bullet escaping from the nanotube. Optimal performance occurs at a medium concentration, where high ion density and fluidity enable cooperative propulsion. In highly concentrated brine, a rigid hydrogen-bond network causes ion blocking and suppresses ejection at low EF intensities. However, a strong EF induce a solid-to-liquid phase transition to restore ejection. The hydrated ion integrity without hydration shell stripping is essential for efficient electrophoretic drag. These insights provide a theoretical foundation and design principles for nanofluidic mass transport devices operating in complex ionic environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129269"},"PeriodicalIF":5.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035965","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}
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