As the integration of high-power electronic devices becomes higher and higher, it is difficult for traditional thermal interface materials (TIMs) to meet the requirements of high thermal conductivity and flexible processing due to poor dispersion of fillers and high interfacial thermal resistance. Although boron nitride (BN) has high insulation and in-plane thermal conductivity (theoretical value 2000 W·m−1·K−1), its high chemical inertness makes it easy to agglomerate in the polymer matrix, which makes it difficult to continuously construct the vertical thermal conduction path. By introducing active hydroxyl groups on the surface of boron nitride, the interface bonding between boron nitride and matrix can be enhanced, and the ability to participate in the reaction can be given. In this study, a synchronous strategy of rapid foaming and crosslinking at room temperature was proposed, using OH-BN as multifunctional filler and reactive foaming agent to realize the in-situ construction of self-supporting 3D network in RTV silicone rubber system. The results show that the thermal conductivity of 3D BN/RTV composites reaches 2.016 W·m−1·K−1 when the BN content is 16.0 vol%. In addition, the composites also exhibit excellent mechanical properties, dielectric properties and excellent insulation, highlighting their potential in thermal management applications such as microelectronic devices, new energy and energy storage systems, and even aerospace.
{"title":"Rapid construction of self-supporting 3D network and enhancement of thermal conductivity in OH-BN/RTV system","authors":"Yaofa Luo, Yihao Xu, Guang Liu, Pingfan Xu, Weijie Zheng, Pengfei Zhang, Peikun Zhang, Li Zhang, Aizheng Chen, Yuan Liu, Zhongzhen Luo","doi":"10.1016/j.ces.2026.123530","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123530","url":null,"abstract":"As the integration of high-power electronic devices becomes higher and higher, it is difficult for traditional thermal interface materials (TIMs) to meet the requirements of high thermal conductivity and flexible processing due to poor dispersion of fillers and high interfacial thermal resistance. Although boron nitride (BN) has high insulation and in-plane thermal conductivity (theoretical value 2000 W·m<sup>−1</sup>·K<sup>−1</sup>), its high chemical inertness makes it easy to agglomerate in the polymer matrix, which makes it difficult to continuously construct the vertical thermal conduction path. By introducing active hydroxyl groups on the surface of boron nitride, the interface bonding between boron nitride and matrix can be enhanced, and the ability to participate in the reaction can be given. In this study, a synchronous strategy of rapid foaming and crosslinking at room temperature was proposed, using OH-BN as multifunctional filler and reactive foaming agent to realize the in-situ construction of self-supporting 3D network in RTV silicone rubber system. The results show that the thermal conductivity of 3D BN/RTV composites reaches 2.016 W·m<sup>−1</sup>·K<sup>−1</sup> when the BN content is 16.0 vol%. In addition, the composites also exhibit excellent mechanical properties, dielectric properties and excellent insulation, highlighting their potential in thermal management applications such as microelectronic devices, new energy and energy storage systems, and even aerospace.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"9 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-05DOI: 10.1016/j.ces.2026.123529
Timur Yunusov
The framework of hydrophilic-lipophilic deviation (HLD) proved to be useful for the prediction of phase behavior of surfactant-containing systems. It includes the coefficient of surfactant characteristic curvature (Cc), which reflects the ratio between hydrophobic and hydrophilic parts of the surfactant. Process of its experimental measurement is highly laborious. This paper attempts to predict this coefficient on the base of molecular structure of surfactants. Dataset of Cc value was collected, the number of values was 82 for non-ionic, 35 for extended, 27 for cationic and 36 for anionic surfactants. Three sets of descriptors were computed: PaDEL and RDKit and the United set, that combined both types. Five different shallow ML algorithms were employed, among which Support Vector Machine (SVM) and Ridge regression showed the best performance. Among the descriptors, PaDEL set was proved to be the most informative for anionic and extended surfactants, RDKit was the most informative for non-ionic surfactants, and their combination performed best for cationic surfactants. Obtained performance metrics were not very high and possible reasons of its effect were drawn. However obtained models demonstrated the possibility of Cc prediction. The predictive power decreased in the following order: cationic (Q2LOO = 0.73) > non-ionics (Q2LOO = 0.68) > anionics (Q2LOO = 0.56) ∼ extended (Q2LOO = 0.55). Experimental validation on surfactants, that were not included into the training set, was performed and showed that accuracy of models is enough for practical formulations. Moreover, the models predicted Cc value for zwitterionic surfactants that were not present in the training set with reasonable accuracy. Application domain for the Cc models was established. This research can be applied for the prediction of Cc value for new molecular structures and compositions to speed up their experimental evaluation and further implementation in practice.
{"title":"Predicting surfactants characteristic curvature for HLD framework using shallow machine learning methods","authors":"Timur Yunusov","doi":"10.1016/j.ces.2026.123529","DOIUrl":"10.1016/j.ces.2026.123529","url":null,"abstract":"<div><div>The framework of hydrophilic-lipophilic deviation (HLD) proved to be useful for the prediction of phase behavior of surfactant-containing systems. It includes the coefficient of surfactant characteristic curvature (Cc), which reflects the ratio between hydrophobic and hydrophilic parts of the surfactant. Process of its experimental measurement is highly laborious. This paper attempts to predict this coefficient on the base of molecular structure of surfactants. Dataset of Cc value was collected, the number of values was 82 for non-ionic, 35 for extended, 27 for cationic and 36 for anionic surfactants. Three sets of descriptors were computed: PaDEL and RDKit and the United set, that combined both types. Five different shallow ML algorithms were employed, among which Support Vector Machine (SVM) and Ridge regression showed the best performance. Among the descriptors, PaDEL set was proved to be the most informative for anionic and extended surfactants, RDKit was the most informative for non-ionic surfactants, and their combination performed best for cationic surfactants. Obtained performance metrics were not very high and possible reasons of its effect were drawn. However obtained models demonstrated the possibility of Cc prediction. The predictive power decreased in the following order: cationic (Q<sup>2</sup><sub>LOO</sub> = 0.73) > non-ionics (Q<sup>2</sup><sub>LOO</sub> = 0.68) > anionics (Q<sup>2</sup><sub>LOO</sub> = 0.56) ∼ extended (Q<sup>2</sup><sub>LOO</sub> = 0.55). Experimental validation on surfactants, that were not included into the training set, was performed and showed that accuracy of models is enough for practical formulations. Moreover, the models predicted Cc value for zwitterionic surfactants that were not present in the training set with reasonable accuracy. Application domain for the Cc models was established. This research can be applied for the prediction of Cc value for new molecular structures and compositions to speed up their experimental evaluation and further implementation in practice.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123529"},"PeriodicalIF":4.3,"publicationDate":"2026-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-05DOI: 10.1016/j.ces.2026.123501
Bei Wei, Xuwen Qin, Qingsheng Zhang, Baolun Niu, Zhixin Guo, Kang Zhou, Jian Hou
Micron-sized preformed particle gel (PPG) flooding is an efficient enhanced oil recovery (EOR) method, and its flow in porous media is ubiquitous in nature and engineering. However, the pore-scale flow behavior, involving migration, plugging, and deformation, remains complex and not fully understood. In this study, we characterized the microscopic morphology, particle size, and rheological properties of the micron-sized PPG. Using microfluidic experiments and particle image velocimetry (PIV) velocity measurements, we investigated pore-scale flow behaviors of the micron-sized PPG and directly captured the restructuring of internal flow fields following micron-sized PPG injection. Furthermore, through two-dimensional visual microscopic oil displacement experiment and three-dimensional computed tomography (CT) scanning experiment, we elucidated the oil displacement mechanism, quantitatively characterized the mobilization efficiency of different-sized residual oil under three-dimensional conditions and visually demonstrated the displacement mechanism by which gel particles achieve flow equilibrium between high-permeability and low-permeability regions. The results show that the micron-sized PPG presents the discontinuous-phase flow characteristics of “temporary plugging-pressurization-deformation-migration-replugging” in the pore throat. Within porous media, Micro-sized PPG can plug the high permeability zone and cause the “liquid flow to turn” to the low permeability zone. In the process of oil displacement, micron-sized PPG can block dominant channels, mitigate microscopic pore-throat and interlayer heterogeneity, expand the migration range of the displacement phase, reduce the proportion of large-size remaining oil, and ultimately enhance oil displacement efficiency. This work provides novel insights into pore-scale flow behaviors and oil displacement mechanism of micron-sized PPG and offers theoretical support for its field application.
{"title":"Pore-scale flow behaviors and oil displacement mechanism of micron-sized preformed particle gels in porous media","authors":"Bei Wei, Xuwen Qin, Qingsheng Zhang, Baolun Niu, Zhixin Guo, Kang Zhou, Jian Hou","doi":"10.1016/j.ces.2026.123501","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123501","url":null,"abstract":"Micron-sized preformed particle gel (PPG) flooding is an efficient enhanced oil recovery (EOR) method, and its flow in porous media is ubiquitous in nature and engineering. However, the pore-scale flow behavior, involving migration, plugging, and deformation, remains complex and not fully understood. In this study, we characterized the microscopic morphology, particle size, and rheological properties of the micron-sized PPG. Using microfluidic experiments and particle image velocimetry (PIV) velocity measurements, we investigated pore-scale flow behaviors of the micron-sized PPG and directly captured the restructuring of internal flow fields following micron-sized PPG injection. Furthermore, through two-dimensional visual microscopic oil displacement experiment and three-dimensional computed tomography (CT) scanning experiment, we elucidated the oil displacement mechanism, quantitatively characterized the mobilization efficiency of different-sized residual oil under three-dimensional conditions and visually demonstrated the displacement mechanism by which gel particles achieve flow equilibrium between high-permeability and low-permeability regions. The results show that the micron-sized PPG presents the discontinuous-phase flow characteristics of “temporary plugging-pressurization-deformation-migration-replugging” in the pore throat. Within porous media, Micro-sized PPG can plug the high permeability zone and cause the “liquid flow to turn” to the low permeability zone. In the process of oil displacement, micron-sized PPG can block dominant channels, mitigate microscopic pore-throat and interlayer heterogeneity, expand the migration range of the displacement phase, reduce the proportion of large-size remaining oil, and ultimately enhance oil displacement efficiency. This work provides novel insights into pore-scale flow behaviors and oil displacement mechanism of micron-sized PPG and offers theoretical support for its field application.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"134 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146121943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-05DOI: 10.1016/j.ces.2026.123521
Shijie Zhang, Siqi Liu, Jiahui Ye, Xiaohuang Huang, Yuan Xiao, Guomin Cui
Heat exchanger network synthesis (HENS) is a critical technology in chemical engineering process integration, enhancing both the economic performance and energy efficiency of production systems. Nonetheless, conventional structural models are constrained by predefined stream-split configurations, limiting their ability to represent complex stream splits and mixing schemes during the optimization process. This study proposes a novel node-based free-splitting model (NFM) that incorporates flexible node matching. This non-structural framework quantitatively characterizes the generation locations and interconnections of heat exchangers. By utilizing an association matrix between stream nodes, the model can generate complex stream configurations, including splits, sub-splits, cross-flows, split-series multiple heat exchangers, and internal utilities. This approach significantly expands the solution space, although it also increases the difficulty of solution acquisition. To address this challenge, an improved Random Walk algorithm with Compulsive Evolution (RWCE) is developed. This RWCE algorithm incorporates a restriction strategy during the split generation process to inhibit disorderly creation of splits and introduces a more effective split-cleaning mechanism. The novel NFM combined with the improved RWCE algorithm is applied to four case studies. In most instances, the solutions generated outperform those documented in existing literature. Specifically, the total annual cost reduces by 0.062 % in the H5C1 case, 0.462 % in the H6C10 case, and 0.12 % in the H11C2 case compared to the best-known benchmarks, thereby demonstrating the effectiveness of model in addressing complex HENS problems.
{"title":"A novel node-based free-splitting model with stream splitting restrictions for optimizing heat exchanger networks","authors":"Shijie Zhang, Siqi Liu, Jiahui Ye, Xiaohuang Huang, Yuan Xiao, Guomin Cui","doi":"10.1016/j.ces.2026.123521","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123521","url":null,"abstract":"Heat exchanger network synthesis (HENS) is a critical technology in chemical engineering process integration, enhancing both the economic performance and energy efficiency of production systems. Nonetheless, conventional structural models are constrained by predefined stream-split configurations, limiting their ability to represent complex stream splits and mixing schemes during the optimization process. This study proposes a novel node-based free-splitting model (NFM) that incorporates flexible node matching. This non-structural framework quantitatively characterizes the generation locations and interconnections of heat exchangers. By utilizing an association matrix between stream nodes, the model can generate complex stream configurations, including splits, sub-splits, cross-flows, split-series multiple heat exchangers, and internal utilities. This approach significantly expands the solution space, although it also increases the difficulty of solution acquisition. To address this challenge, an improved Random Walk algorithm with Compulsive Evolution (RWCE) is developed. This RWCE algorithm incorporates a restriction strategy during the split generation process to inhibit disorderly creation of splits and introduces a more effective split-cleaning mechanism. The novel NFM combined with the improved RWCE algorithm is applied to four case studies. In most instances, the solutions generated outperform those documented in existing literature. Specifically, the total annual cost reduces by 0.062 % in the H5C1 case, 0.462 % in the H6C10 case, and 0.12 % in the H11C2 case compared to the best-known benchmarks, thereby demonstrating the effectiveness of model in addressing complex HENS problems.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"2 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Small fatty acid methyl esters were selected as simplified surrogate fuels for biodiesel, and high-level quantum chemical calculations were conducted to study the H-abstraction reactions with nitric oxide. The effects of carbon chain length and C=C bond were systematically investigated. The geometry optimization, frequency analysis and 1-dimensional hindered scan of stationary points were performed at the M06-2X/6–311++G(d,p) level of theory, and the single point energies were calculated using CCSD(T)/cc-pVXZ (X = D, T) and MP2/cc-pVYZ (Y = D, T and Q), which were extrapolated to the complete basis set. Rate coefficients were computed in the temperature range of 298 ∼ 2000 K using conventional transition state theory (TST). For the saturated fatty acid methyl esters, the barrier heights follow the order of primary carbon > secondary carbon > tertiary carbon, and the rate coefficients generally increase as the carbon chain length increases. For the unsaturated fatty acid methyl esters, H-abstraction reaction from the allylic carbon site shows the lowest barrier heigh. Compared to the saturated counterparts, the barrier heights for abstracting from αp carbon sites are almost comparable (MPa) or much smaller (MB), and the rate coefficients from αp carbon site of M2B are consistently higher than those of MB. This is deduced the presence of the C=C double bond significantly affects the barrier height of the H-abstraction reactions, and thereby influences the relative reactivity of carbon sites. This study helps to gain a deeper understanding of the interaction mechanism between fatty acid methyl esters and nitric oxide, and provides theoretical guidance for combustion kinetics models related to fatty acid methyl esters.
{"title":"On the H-atom abstractions from small fatty acid methyl esters by nitric oxide: An ab initio theoretical kinetic study","authors":"Ruirui Kong, Zhiheng Zhu, Ning La, Fashe Li, Hua Wang, Yaozong Duan","doi":"10.1016/j.ces.2026.123528","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123528","url":null,"abstract":"Small fatty acid methyl esters were selected as simplified surrogate fuels for biodiesel, and high-level quantum chemical calculations were conducted to study the H-abstraction reactions with nitric oxide. The effects of carbon chain length and C=C bond were systematically investigated. The geometry optimization, frequency analysis and 1-dimensional hindered scan of stationary points were performed at the M06-2X/6–311++G(d,p) level of theory, and the single point energies were calculated using CCSD(T)/cc-pVXZ (X = D, T) and MP2/cc-pVYZ (Y = D, T and Q), which were extrapolated to the complete basis set. Rate coefficients were computed in the temperature range of 298 ∼ 2000 K using conventional transition state theory (TST). For the saturated fatty acid methyl esters, the barrier heights follow the order of primary carbon > secondary carbon > tertiary carbon, and the rate coefficients generally increase as the carbon chain length increases. For the unsaturated fatty acid methyl esters, H-abstraction reaction from the allylic carbon site shows the lowest barrier heigh. Compared to the saturated counterparts, the barrier heights for abstracting from α<em><sub>p</sub></em> carbon sites are almost comparable (MPa) or much smaller (MB), and the rate coefficients from α<em><sub>p</sub></em> carbon site of M2B are consistently higher than those of MB. This is deduced the presence of the C=C double bond significantly affects the barrier height of the H-abstraction reactions, and thereby influences the relative reactivity of carbon sites. This study helps to gain a deeper understanding of the interaction mechanism between fatty acid methyl esters and nitric oxide, and provides theoretical guidance for combustion kinetics models related to fatty acid methyl esters.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"88 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-04DOI: 10.1016/j.ces.2026.123517
Yuedi Guo, Menghan Wang, Zhi Qian
High Gravity (HiGee) technology achieves significant improvement in gas-liquid mass transfer efficiency. Conventionally, HiGee’s high mass transfer efficiency is often attributed to increased interfacial area, without considering the critical role of droplet internal flow, resulting in insufficient exploration of the mass transfer mechanisms in distinct zones. Here, we developed a circulation-oscillation coupled flow field model within droplets to address this gap. By introducing an orthogonal curvilinear coordinate system adapted to the flow field structure, we computed the eddy diffusivity at the boundary (<span><span style=""></span><span data-mathml='<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow is="true"><msub is="true"><mi is="true">D</mi><mtext is="true">eff</mtext></msub><mo is="true">≈</mo><mn is="true">3.9</mn><mo is="true">×</mo><msup is="true"><mn is="true">10</mn><mrow is="true"><mo is="true">-</mo><mn is="true">4</mn></mrow></msup><mi is="true">R</mi><msub is="true"><mi is="true">U</mi><mi is="true">∞</mi></msub></mrow></math>' role="presentation" style="font-size: 90%; display: inline-block; position: relative;" tabindex="0"><svg aria-hidden="true" focusable="false" height="2.779ex" role="img" style="vertical-align: -0.582ex;" viewbox="0 -945.9 9768.6 1196.3" width="22.688ex" xmlns:xlink="http://www.w3.org/1999/xlink"><g fill="currentColor" stroke="currentColor" stroke-width="0" transform="matrix(1 0 0 -1 0 0)"><g is="true"><g is="true"><g is="true"><use xlink:href="#MJMATHI-44"></use></g><g is="true" transform="translate(828,-155)"><use transform="scale(0.707)" xlink:href="#MJMAIN-65"></use><use transform="scale(0.707)" x="444" xlink:href="#MJMAIN-66" y="0"></use><use transform="scale(0.707)" x="751" xlink:href="#MJMAIN-66" y="0"></use></g></g><g is="true" transform="translate(1954,0)"><use xlink:href="#MJMAIN-2248"></use></g><g is="true" transform="translate(3010,0)"><use xlink:href="#MJMAIN-33"></use><use x="500" xlink:href="#MJMAIN-2E" y="0"></use><use x="779" xlink:href="#MJMAIN-39" y="0"></use></g><g is="true" transform="translate(4512,0)"><use xlink:href="#MJMAIN-D7"></use></g><g is="true" transform="translate(5512,0)"><g is="true"><use xlink:href="#MJMAIN-31"></use><use x="500" xlink:href="#MJMAIN-30" y="0"></use></g><g is="true" transform="translate(1001,393)"><g is="true"><use transform="scale(0.707)" xlink:href="#MJMAIN-2212"></use></g><g is="true" transform="translate(550,0)"><use transform="scale(0.707)" xlink:href="#MJMAIN-34"></use></g></g></g><g is="true" transform="translate(7518,0)"><use xlink:href="#MJMATHI-52"></use></g><g is="true" transform="translate(8277,0)"><g is="true"><use xlink:href="#MJMATHI-55"></use></g><g is="true" transform="translate(683,-150)"><use transform
Pub Date : 2026-02-04DOI: 10.1016/j.ces.2026.123509
Wei Yuan, Ke Liu, Yulong Yao, Zhenyu Wan, Chunfang Deng, Hao Xu, Meisong Xu, Wanliang Yang
{"title":"Synergistic interaction between ruthenium clusters and a 3D coral-like network of self-assembled Mo-Ni3S2 nanosheets for efficient HER electrocatalysis","authors":"Wei Yuan, Ke Liu, Yulong Yao, Zhenyu Wan, Chunfang Deng, Hao Xu, Meisong Xu, Wanliang Yang","doi":"10.1016/j.ces.2026.123509","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123509","url":null,"abstract":"","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"253 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The behavior of imidazolium-based ionic liquids (ILs) under sub-nanoconfinement has potential for applications in energy storage, catalysis, gas separation, and lubrication. Revealing the microscopic characteristics and mechanisms of ILs confined in sub-nanopores is crucial for designing high-performance IL-based devices. In this work, we employed molecular dynamics simulations to systematically investigate a typical IL, [Emim][BF4], focusing on the microstructure and dynamics of its interfacial contact layers within sub-nanometer slits patterned by graphene, MoS2, and MXene. The ILs exhibited distinct monolayer or bilayer distribution in different sub-nano slits, where the imidazolium cations adopted a parallel or slightly tilted orientation relative to the surface. We further demonstrated that the distinctive interfacial microstructures of the ILs, governed by the solid–fluid interaction strength, directly dictated their dynamic behavior. ILs in the interfacial contact regions of bilayer systems exhibited enhanced dynamics compared to those in monolayer systems. Furthermore, the most stable microstructures were observed on the MoS2 surface in both monolayer and bilayer configurations. In addition, a detailed analysis of hydrogen bond (HB) properties revealed that the product of HB lifetime (τHB) and average number of HB (NHB) is an effective descriptor (τHB × NHB) to link the overall HB strength to the microscopic dynamics and macroscopic viscosity of [Emim][BF4] confined within different solid walls. These findings provide crucial molecular-level insights into the microscopic dynamical mechanism, facilitating the rational design of high-performance IL-based devices.
{"title":"Hydrogen-bond networks govern ionic liquid dynamics within the interfacial contact layer of sub-nanometer confinement","authors":"Mingyu Wei, Xinyi Xia, Yao Qin, Wenqiang Wang, Xiaohua Lu, Aatto Laaksonen, Yudan Zhu","doi":"10.1016/j.ces.2026.123505","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123505","url":null,"abstract":"The behavior of imidazolium-based ionic liquids (ILs) under sub-nanoconfinement has potential for applications in energy storage, catalysis, gas separation, and lubrication. Revealing the microscopic characteristics and mechanisms of ILs confined in sub-nanopores is crucial for designing high-performance IL-based devices. In this work, we employed molecular dynamics simulations to systematically investigate a typical IL, [Emim][BF<sub>4</sub>], focusing on the microstructure and dynamics of its interfacial contact layers within sub-nanometer slits patterned by graphene, MoS<sub>2</sub>, and MXene. The ILs exhibited distinct monolayer or bilayer distribution in different sub-nano slits, where the imidazolium cations adopted a parallel or slightly tilted orientation relative to the surface. We further demonstrated that the distinctive interfacial microstructures of the ILs, governed by the solid–fluid interaction strength, directly dictated their dynamic behavior. ILs in the interfacial contact regions of bilayer systems exhibited enhanced dynamics compared to those in monolayer systems. Furthermore, the most stable microstructures were observed on the MoS<sub>2</sub> surface in both monolayer and bilayer configurations. In addition, a detailed analysis of hydrogen bond (HB) properties revealed that the product of HB lifetime (<em>τ</em><sub>HB</sub>) and average number of HB (<em>N</em><sub>HB</sub>) is an effective descriptor (<em>τ</em><sub>HB</sub> × <em>N</em><sub>HB</sub>) to link the overall HB strength to the microscopic dynamics and macroscopic viscosity of [Emim][BF<sub>4</sub>] confined within different solid walls. These findings provide crucial molecular-level insights into the microscopic dynamical mechanism, facilitating the rational design of high-performance IL-based devices.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"1 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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