Colloids and Surfaces A: Physicochemical and Engineering Aspects最新文献

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Study on improving the performance of engineered cement-based composites by modifying binder system and polyethylene fiber/matrix interface
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-29 DOI: 10.1016/j.colsurfa.2024.135862
Qichang Fan , Yuanyuan Zheng , Dan Meng , Qun Guo , Yiming Liu , Haoliang Wu
{"title":"Study on improving the performance of engineered cement-based composites by modifying binder system and polyethylene fiber/matrix interface","authors":"Qichang Fan ,&nbsp;Yuanyuan Zheng ,&nbsp;Dan Meng ,&nbsp;Qun Guo ,&nbsp;Yiming Liu ,&nbsp;Haoliang Wu","doi":"10.1016/j.colsurfa.2024.135862","DOIUrl":"10.1016/j.colsurfa.2024.135862","url":null,"abstract":"<div><div>In this study, cement, rice husk ash (RHA), silica fume, mineral powder and fly ash were used as multi-component cementing materials, and the polyethylene (PE) fiber was modified by cellulose nanocrystal (CNC) to develop an Engineered Cementitious Composites (ECC) with high ductility and strength. The hydration heat and X-ray diffractometer (XRD) results indicate that RHA delays the early hydration of cement, its pozzolanic effect refines the internal porosity of hydration matrix and improves the compactness of ECC samples. Moreover, RHA increases the interfacial properties between fiber and cement matrix, reduces the first cracking strength and significantly improves the tensile strain rate of ECC. With the increasing content of RHA, its reinforcement effect becomes more obviously. The strain rate of ECC samples that uses RHA to replace 40 % of cement can reach 6.81 %. However, once the content of RHA is too high, the quality of cement involved in hydration will be significantly weakened, which reduces the amount of hydration products and has a negative impact on the compressive strength. By CNC coating, the active groups can be coated to the fiber surface to improve the fiber’s wettability. Which has promoted the growth of hydration products on the fiber surface, enhancing the fiber/matrix interface properties, and improved the ductility of ECC. CNC coating can also make up for the loss of compressive strength caused by RHA. The molecular dynamics simulation results show that unmodified PE fiber hardly to form a stable bond with C-S-H. However, CNC can adsorb with C-S-H through hydrogen and Ca-O bonding, and can also interaction with PE fiber by hydrogen bonding. Herein, CNC acts as an intermediate to connect PE and C-S-H, increase the interface stability of fiber/cement matrix, improve the interface bonding, and thus enhance the ductility of ECC. Developing multi-binder system and reinforced fiber/interface can significantly reduce the amount of cement used in ECC, and understanding the enhancement mechanism is beneficial to guide the optimal design of ECC.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135862"},"PeriodicalIF":4.9,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745554","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
Toxic gas molecules adsorbed on the original and metal-doped two-dimensional s-C3N4: A first-principles investigation
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-28 DOI: 10.1016/j.colsurfa.2024.135860
Lanyin Liu , Yao Tong , Xinghong Cai , Min Wang
{"title":"Toxic gas molecules adsorbed on the original and metal-doped two-dimensional s-C3N4: A first-principles investigation","authors":"Lanyin Liu ,&nbsp;Yao Tong ,&nbsp;Xinghong Cai ,&nbsp;Min Wang","doi":"10.1016/j.colsurfa.2024.135860","DOIUrl":"10.1016/j.colsurfa.2024.135860","url":null,"abstract":"<div><div>We theoretically investigate toxic gas molecules including CO, NO, NO<sub>2</sub>, SO<sub>2</sub>, and H<sub>2</sub>S adsorbed on the original s-C<sub>3</sub>N<sub>4</sub> and Cu, V and Fe-doped s-C<sub>3</sub>N<sub>4</sub>. V- and Cu-doped s-C<sub>3</sub>N<sub>4</sub> structures have the semiconductor-to-conductor transitions. All the gas molecules prefer to be adsorbed on the metal-doped s-C<sub>3</sub>N<sub>4</sub> than the pristine one. In addition, it also reveals that both original and metal-doped s-C<sub>3</sub>N<sub>4</sub> materials provide better adsorption performance than most reported C<sub>x</sub>N<sub>y</sub> ones. The <em>ab initio</em> molecular dynamics simulations illustrate that Cu-doped s-C<sub>3</sub>N<sub>4</sub> obtain the capacity for the decomposition of H<sub>2</sub>S at 500 K. Similar decomposition of NO<sub>2</sub>, SO<sub>2</sub> and H<sub>2</sub>S by Cu-doped s-C<sub>3</sub>N<sub>4</sub>, and NO<sub>2</sub> and H<sub>2</sub>S by Fe-doped s-C<sub>3</sub>N<sub>4</sub> could also be observed. The other molecules could desorb from metal-doped s-C<sub>3</sub>N<sub>4</sub>. In addition, the metal atoms selected for the metal-doped s-C<sub>3</sub>N<sub>4</sub> are economically advantageous. Thus, the cheap-metal-doped s-C<sub>3</sub>N<sub>4</sub> shows good gas adsorption and decomposition capacity, and these studies may provide insights for the applications of metal-doped s-C<sub>3</sub>N<sub>4</sub>.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135860"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745551","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
Unveiling molecular alignment, dielectric and electrical conductivity of an unaligned 4-octyl-4′-cyanobiphenyl liquid crystal doped with carbon dots
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-28 DOI: 10.1016/j.colsurfa.2024.135854
Priscilla P , Michael R. Fisch , Sandeep Kumar , Arvind K. Gathania , Jai Prakash , Supreet , Sanjeev Kumar , Riccardo Castagna , Gautam Singh
{"title":"Unveiling molecular alignment, dielectric and electrical conductivity of an unaligned 4-octyl-4′-cyanobiphenyl liquid crystal doped with carbon dots","authors":"Priscilla P ,&nbsp;Michael R. Fisch ,&nbsp;Sandeep Kumar ,&nbsp;Arvind K. Gathania ,&nbsp;Jai Prakash ,&nbsp;Supreet ,&nbsp;Sanjeev Kumar ,&nbsp;Riccardo Castagna ,&nbsp;Gautam Singh","doi":"10.1016/j.colsurfa.2024.135854","DOIUrl":"10.1016/j.colsurfa.2024.135854","url":null,"abstract":"<div><div>We report the achievement of vertical alignment in the smectic A (SmA) and nematic (N) phases of a 4-octyl-4′-cyanobiphenyl (8CB) LC doped with carbon dots (CDs, ∼2.8±0.72 nm) at concentrations ≤ 0.3 wt%. The composites were filled in indium tin oxide (ITO) sample cells without alignment layer (i.e., ITOWAL cells) and characterized using polarizing optical microscope and dielectric spectroscopic techniques. Optical textures displayed the attainment of induced vertical alignment (dark optical texture) even for the lowest concentration of 0.03 wt% used in the experiments. The enhanced dark state was observed with increasing concentration of up to 0.3 wt%. This was also verified by measuring the real dielectric permittivity (εʹ) of the composites. For instance, at 25ºC the value of εʹ for 0.03 wt% composite was 12.6 which increased to 14.8 for 0.3 wt% composite demonstrating the better vertical alignment. The appearance of short axis molecular relaxation in the dielectric loss (ε ̋) of all composites was another confirmation of induced vertical alignment. Measurements at various temperatures show that the induced vertical alignment remains stable throughout the SmA and N phases of 8CB. Additionally, bias voltage studies were conducted to assess the implication of an aligning voltage on εʹ and ε ̋. Electrical conductivity was calculated from ε ̋ and for the highest concentration, an increase of two orders of magnitude in the dc conductivity (σ<sub>dc</sub>) compared to a polyimide alignment layer vertically aligned pure 8CB sample. The conductivity exhibited Arrhenius behavior for all composites. This work demonstrates that CDs induced vertical alignment in both SmA, and N phases could replace the conventional alignment techniques required to obtain the vertical alignment of LC materials. Moreover, these composites could pave the way forward for the fabrication of sensors and other optical devices due to their thermally stable alignment.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135854"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A first principles study of BiSb monolayer: A novel gas sensor for robotic applications
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-28 DOI: 10.1016/j.colsurfa.2024.135852
Hongxiang Xue , Hao Sun , Hang Xiao , Pengkun Liu , Fuchun Sun , Zhongxue Gan
{"title":"A first principles study of BiSb monolayer: A novel gas sensor for robotic applications","authors":"Hongxiang Xue ,&nbsp;Hao Sun ,&nbsp;Hang Xiao ,&nbsp;Pengkun Liu ,&nbsp;Fuchun Sun ,&nbsp;Zhongxue Gan","doi":"10.1016/j.colsurfa.2024.135852","DOIUrl":"10.1016/j.colsurfa.2024.135852","url":null,"abstract":"<div><div>This study, based on density functional theory (DFT) and non-equilibrium Green's functions, systematically analyzes the structural stability and adsorption behavior of gases (CO, CO<sub>2</sub>, NH<sub>3</sub>, Cl<sub>2</sub>, and CH<sub>4</sub>) on BiSb monolayers, aiming to provide a theoretical foundation for environmental sensors in post-earthquake disaster relief robots. The optimal structures, electron density difference (EDD), electron localization function (ELF), density of states (DOS), band gap, and other adsorption properties of the adsorption systems were examined to elucidate the interactions between gas molecules and the BiSb monolayer. Theoretical results indicate that the adsorption process is exothermic, characterized by negative adsorption energy. Furthermore, the analysis shows that BiSb monolayers exhibit high selectivity for gas adsorption, the adsorption strength follows the order: Cl<sub>2</sub> &gt; CO &gt; NH<sub>3</sub> &gt; CO<sub>2</sub> &gt; CH<sub>4</sub>. Theoretically, BiSb monolayers hold promise for developing novel gas sensors and adsorbents, applicable to real-time monitoring, search, and rescue operations in post-earthquake scenarios for robotic applications.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135852"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745622","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
Crown-grafted loose nanofiltration membranes for the recovery of brine resources: Insights from molecular dynamics simulations
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-28 DOI: 10.1016/j.colsurfa.2024.135849
Mustapha Umar , Abrar A. Elhussien , Nadeem Baig , Billel Salhi , Sidra Nayer , Ismail Abdulazeez
{"title":"Crown-grafted loose nanofiltration membranes for the recovery of brine resources: Insights from molecular dynamics simulations","authors":"Mustapha Umar ,&nbsp;Abrar A. Elhussien ,&nbsp;Nadeem Baig ,&nbsp;Billel Salhi ,&nbsp;Sidra Nayer ,&nbsp;Ismail Abdulazeez","doi":"10.1016/j.colsurfa.2024.135849","DOIUrl":"10.1016/j.colsurfa.2024.135849","url":null,"abstract":"<div><div>The increasing demand for lithium, driven by its essential role in battery technology, has warranted the need for effective recovery methods. Loose nanofiltration membranes (LNFMs) have shown great promise as a technology for extracting lithium from sustainable sources like seawater and brine. This study utilizes molecular dynamics simulations to probe the effectiveness of crown-grafted LNFMs in selectively recovering lithium from desalination brine. Tetraethylene pentaamine-based polyamide membranes (TEPA) were constructed through crosslinking with trimesoyl chloride (TMC) and further modified by grafting with various crown moieties, including 12-crown-4, 15-crown-5, and 18-crown-6. The resulting membranes demonstrated high compactness, high surface area, and significant solvent-accessible volumes. The pristine TEPA membrane showed high permeance for monovalent cations, while there were significant interactions with Na⁺ and K⁺ ions on the 12-crown-4 grafted membrane, facilitating the transport of Li⁺ ions, in consistent with reported experimental findings. When exposed to binary mixtures of Li⁺/Na⁺, Li⁺/K⁺, Li⁺/Mg²⁺, and Li⁺/Ca²⁺, the diffusion barrier for Li<sup>+</sup> ion was lowered by the polyether heteroatoms in the 12-crown-4 grafted membrane, which continuously screened the competing ions. Herein, we highlight the inherent prospects of crown ethers in the development of advanced loose nanofiltration membranes specifically designed for targeted ion recovery, offering a pathway for further exploration.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135849"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745618","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
Electrochemically induced release of a model dye from a pH-sensitive and electroactive microgel monolayer attached to an electrode surface
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-27 DOI: 10.1016/j.colsurfa.2024.135839
Kamil Marcisz , Paulina Gwardys , Damian Jagleniec , Jan Romanski , Marcin Karbarz
{"title":"Electrochemically induced release of a model dye from a pH-sensitive and electroactive microgel monolayer attached to an electrode surface","authors":"Kamil Marcisz ,&nbsp;Paulina Gwardys ,&nbsp;Damian Jagleniec ,&nbsp;Jan Romanski ,&nbsp;Marcin Karbarz","doi":"10.1016/j.colsurfa.2024.135839","DOIUrl":"10.1016/j.colsurfa.2024.135839","url":null,"abstract":"<div><div>We present a novel electrochemically-induced release system featuring a pH-responsive and electroactive microgel monolayer specifically designed to enhance drug delivery mechanisms. This microgel, synthesized from acrylic acid and a ferrocene derivative, was formed on a conductive electrode surface, providing a robust platform for controlled release applications. The physical and chemical properties of the microgel were meticulously characterized using dynamic light scattering (DLS), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDS), nuclear magnetic resonance (NMR), and electrochemical techniques. The microgel particles modified the electrode surface by forming a monolayer through interactions between the sulfur present in the crosslinking agent and the gold surface of the electrode. Cyclic voltammetry was used to analyze the properties of the modified electrode, and the morphology of the monolayer was confirmed by scanning electron microscopy (SEM). Notably, we demonstrated that the incorporation of positively charged crystal violet (CV) dye molecules was facilitated through electrostatic interactions with the negatively charged carboxylic groups of the microgel, resulting in effective dye retention. Our investigation revealed that the electrochemical oxidation of the ferrocene groups significantly weakens the interactions between the crystal violet (CV) dye and the polymer chains within the microgel network, facilitating controlled dye release. The release process was successfully monitored using quartz crystal microbalance with dissipation monitoring (QCM-D), confirming the system's potential for innovative drug delivery platforms and implant construction.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135839"},"PeriodicalIF":4.9,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745032","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
Structure, properties and reaction mechanism of formaldehyde-free melamine-urea-glyoxal co-polycondensation resin 无甲醛三聚氰胺-尿素-乙二醛共缩聚树脂的结构、性能和反应机理
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-26 DOI: 10.1016/j.colsurfa.2024.135833
Shijuan Xu , Zhi Li , Xin Jiang , Jun Zhang , Yan Xia , Hong Lei , Guanben Du , Shuduan Deng
{"title":"Structure, properties and reaction mechanism of formaldehyde-free melamine-urea-glyoxal co-polycondensation resin","authors":"Shijuan Xu ,&nbsp;Zhi Li ,&nbsp;Xin Jiang ,&nbsp;Jun Zhang ,&nbsp;Yan Xia ,&nbsp;Hong Lei ,&nbsp;Guanben Du ,&nbsp;Shuduan Deng","doi":"10.1016/j.colsurfa.2024.135833","DOIUrl":"10.1016/j.colsurfa.2024.135833","url":null,"abstract":"<div><div>To reduce the harmful effects of free formaldehyde released from wood-based panel on human health and the environment, in this study, melamine-urea-glyoxal (MUG) resin was synthesized by using low-toxicity and biodegradable glyoxal instead of formaldehyde. It provides a comprehensive discussion on the structures, reaction mechanisms and properties of MUG resins with different molar ratios were compared and analyzed. FT-IR, <sup>13</sup>C NMR, and XPS confirmed the co-polycondensation reaction between M, U, and G. However, with the change of raw material ratios, the structures of the MUG resins were less affected, the properties of the MUG resins were obviously different. When the molar ratio is R = n(M): n(U): n(G) = 0.16:0.30:1.0, thermal analysis showed that MUG plywood had better thermal stability. Evaluation of the gluing properties revealed that the dry and wet strengths of MUG adhesive bonded plywood reached 1.21 MPa and 0.91 MPa, respectively. In contrast to reported glyoxal-related wood adhesives, the MUG adhesive displayed much higher bonding strength, vastly superior water resistance. This study provides a new green pathway for the development of new urea formaldehyde adhesives, which helps to enhance their potential application value in the wood industry.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135833"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719588","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
Theoretical models from experiments on particle population in convective arrays
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-26 DOI: 10.1016/j.colsurfa.2024.135827
Imtiaz Ahmad
{"title":"Theoretical models from experiments on particle population in convective arrays","authors":"Imtiaz Ahmad","doi":"10.1016/j.colsurfa.2024.135827","DOIUrl":"10.1016/j.colsurfa.2024.135827","url":null,"abstract":"<div><div>Studying suspensions of gold nanorods has provided valuable knowledge on variations in concentration and how nanoparticles behave. Analysis of UV–visible spectra has shown changes in both longitudinal and transverse peaks, indicating a reduction in nanoparticle absorption peaks as the nanoparticle concentration decreases in suspension. Furthermore, changes in droplet contact angles have elucidated a direct correlation between nanoparticle density and droplet dynamics, shedding light on the intricate interplay between concentration reduction and droplet behavior. Investigations into cetyltrimethylammonium bromide (CTAB-coated) gold nanorods have unraveled the complexities of depletion, electrostatic, and Van der Waals forces, offering valuable knowledge on the self-assembly mechanisms governing these nanomaterials. The examination of interactions within coffee stain rings has underscored the crucial role of nanoparticle density in nanostructure arrangements, influencing deposition patterns and contributing to a deeper understanding of volume fraction evolution in nanostructured systems. By establishing a quantitative framework for interpreting energy parameters and observing optimal fitting agreements with experimental data, this research provides a solid foundation for future endeavors aimed at elucidating nanomaterial behavior in suspended systems. This comprehensive overview lays the groundwork for tailored manipulation of gold nanorod properties, emphasizing the essential relationship between density and contact angle in shaping wetting phenomena and surface engineering practices.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135827"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745619","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
Low lattice thermal conductivity induced by antibonding sp-hybridization in Sb2Sn2Te6 monolayer with high thermoelectric performance: A First-principles calculation
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-26 DOI: 10.1016/j.colsurfa.2024.135845
Shuwei Tang , Tuo Zheng , Da Wan , Xiaodong Li , Tengyue Yan , Wanrong Guo , Hao Wang , Xiuling Qi , Shulin Bai
{"title":"Low lattice thermal conductivity induced by antibonding sp-hybridization in Sb2Sn2Te6 monolayer with high thermoelectric performance: A First-principles calculation","authors":"Shuwei Tang ,&nbsp;Tuo Zheng ,&nbsp;Da Wan ,&nbsp;Xiaodong Li ,&nbsp;Tengyue Yan ,&nbsp;Wanrong Guo ,&nbsp;Hao Wang ,&nbsp;Xiuling Qi ,&nbsp;Shulin Bai","doi":"10.1016/j.colsurfa.2024.135845","DOIUrl":"10.1016/j.colsurfa.2024.135845","url":null,"abstract":"<div><div>Utilizing first-principles calculations and Boltzmann transport theory, the crystal structure, thermal and electronic transport, and thermoelectric (TE) properties of the Sb<sub>2</sub>Sn<sub>2</sub>Te<sub>6</sub> monolayer are evaluated in the current work. The Sb<sub>2</sub>Sn<sub>2</sub>Te<sub>6</sub> monolayer is an indirect band gap semiconductor with a band gap of 0.81 eV using the Heyd-Scuseria-Ernzerhof (HSE06) functional in combination with the spin-orbital coupling (SOC) effect. The antibonding states formed by the hybridization of Sb <em>s</em> orbital with Te <em>p</em> orbital near the Fermi level weaken the bonding strength of the Sb-Te bond, leading to significant anharmonicity and low group velocity. Thus, a low lattice thermal conductivity of 2.77 W/m K is achieved for the Sb<sub>2</sub>Sn<sub>2</sub>Te<sub>6</sub> monolayer at 300 K. The band convergence and multivalley characteristics in the electronic band structure give birth to the enhancements of Seebeck coefficients and carrier mobilities, resulting in a substantial power factor of 76.69 μW/mK<sup>2</sup> at 300 K under the carrier concentration of 3.20×10<sup>20</sup> cm<sup>−3</sup>. An optimal figure of merit (<em>ZT</em>) of 2.37 at 900 K for the Sb<sub>2</sub>Sn<sub>2</sub>Te<sub>6</sub> monolayer is obtained under the carrier concentration of 2.42×10<sup>20</sup> cm<sup>−3</sup>. The present work not only provides fundamental insights into the correlation between the antibonding state, chemical bond and lattice thermal conductivity in Sb<sub>2</sub>Sn<sub>2</sub>Te<sub>6</sub> monolayer, but also elaborates on the promising prospect of the Sb<sub>2</sub>Sn<sub>2</sub>Te<sub>6</sub> monolayer in the TE application with high conversion efficiency.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135845"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745620","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
Breakdown mechanism and application of high frequency pulsed electric field-demulsifier combination on water-in-oil emulsion 高频脉冲电场-乳化剂组合在油包水乳液中的分解机理和应用
IF 4.9 2区 化学
Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-26 DOI: 10.1016/j.colsurfa.2024.135846
Tao Liu , Bauyrzhan Sarsenbekuly , Wanli Kang
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