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The inevitable formation and accumulation of ice on exposed surfaces can have adverse effects on the normal performance of equipment and facilities. Here, we developed a novel strategy to fabricate a coating with superhydrophobicity and photothermal effect. Based on the bottom-up approach, metal-organic framework (MOF) Cu-CAT-1 was grown in situ on a copper (Cu) foil to form nano-whiskers and nanowires, and then coated with octadecyltrichlorosilane (OTS) to obtain OTS@MOF@Cu foil. The coated Cu foil exhibited superhydrophobicity with contact angles up to 155.8°. Such a superhydrophobic foil surface also has good chemical stability in harsh solutions. Furthermore, OTS@MOF@Cu foil exhibited stable icing-delay performance (870 s) and extremely low ice adhesion strength (45.7 kPa). Meanwhile, OTS@MOF@Cu foil possessed rapid photothermal de-icing capability (480 s) and frozen ice droplets can spontaneously fall from its tilted surfaces within 360 s. The frost formation process on the surface of OTS@MOF@Cu foil was significantly delayed, lasting up to 15 min even in cold and high humidity conditions. Molecular dynamic (MD) simulation demonstrated that fluorine-free OTS hydrophobic layer significantly slowed down the ice formation process and reduced the adhesion strengths between the ice layer and the contact surface. This study provides a strategy for designing a material with passive anti-icing and active de-icing performances, which could be extended to the practical applications such as aeriation, electrical and transportation under icing weather conditions. [Display omitted] • The fluorine-free coating with hierarchical structure enhances the superhydrophobicity and photothermal conversion capabilities of the substrate. • The OTS@MOF@Cu foil exhibited excellent passive anti-icing, active de-icing, and anti-frosting performances simultaneously. • This coating possesses excellent chemical durability. • The molecular dynamics simulation demonstrated that the OTS layer exhibited anti-icing and de-icing properties. [ABSTRACT FROM AUTHOR]

Perfluorooctanoic acid (PFOA) poses a threat to the environment and human health due to its persistence, bioaccumulation, and reproductive toxicity. Herein, a lanthanide metal-organic framework (Ln-MOF)-based surface molecularly imprinted polymers (SMIPs) ratiometric fluorescence probe (Eu/Tb-MOF@MIPs) and a smartphone-assisted portable device were developed for the detection of PFOA with high selectivity in real water samples. The integration of Eu/Tb MOFs as carriers not only had highly stable multiple emission signals but also prevented deformation of the imprinting cavity of MIPs. Meanwhile, the MIPs layer preserved the fluorescence of Ln-MOF and provided selective cavities for improved specificity. Molecular dynamics (MD) was employed to simulate the polymerization process of MIPs, revealing that the formation of multiple recognition sites was attributed to the establishment of hydrogen bonds between functional monomers and templates. The probe showed a good linear relationship with PFOA concentration in the range of 0.02–2.8 μM, by giving the limit of detection (LOD) of 0.98 nM. Additionally, The red-green-blue (RGB) values analysis based on the smartphone-assisted portable device demonstrated a linear relationship of 0.1–2.8 μM PFOA with the LOD of 3.26 nM. The developed probe and portable device sensing platform exhibit substantial potential for on-site detecting PFOA in practical applications and provide a reliable strategy for the intelligent identification of important targets in water environmental samples. [ABSTRACT FROM AUTHOR]

• A comprehensive review on numerical simulations of boiling heat transfer from atomistic to mesoscopic and macroscopic scales is presented. • Critical issues related to nanoscale bubble nucleation mechanisms, pool boiling, and flow boiling are highlighted. • Potential solutions and future research in the field of boiling heat transfer using the MDS, LB and CFD methods are proposed. Boiling is an efficient heat transfer mode with significant potential for thermal management in high-power electronic equipment. However, a comprehensive understanding of the boiling process, which encompasses bubble nucleation, growth, coalescence, slipping, and detachment across various scales, remains challenging. Molecular dynamics simulation, lattice Boltzmann, and computational fluid dynamics methods are popular and powerful tools for investigating boiling heat transfer phenomena at microscopic, mesoscopic, and macroscopic scales. These methods enable researchers to uncover the underlying boiling mechanisms and propose heat transfer enhancement techniques. Therefore, this paper provides a comprehensive review of boiling heat transfer, spanning from atomistic to mesoscopic and macroscopic scales, utilizing these three numerical methods. It addresses critical issues related to nanoscale bubble nucleation mechanisms, pool boiling, and flow boiling, and proposes potential solutions and future researches, supplementing our previous review [Some advances in numerical simulations of multiscale heat transfer problems and particularly for boiling heat transfer, Annu. Rev. Heat Transf., 6 (2022) 217–269]. Besides, by shedding light on the characteristics of these numerical methods in studying boiling heat transfer, this paper aims to foster their development and advance enhanced heat transfer technologies. [ABSTRACT FROM AUTHOR]

Global warming due to greenhouse gas emissions has continuously threatened the climate and environment. Zirconium-based metal-organic frameworks (Zr-MOFs) with Zr 6 inner cores represent a subfamily of nanoporous materials with good physicochemical stabilities, showing significant prospects for practical applications in gas separation. A molecular simulation study is reported here to investigate the membrane separation of CO 2 /N 2 and CO 2 /CH 4 mixtures in five Zr-MOFs (Zr-fum, UiO-66, DUT-52, Zr-cca, UiO-67) with similar ligand in their structures and different pore-limiting diameter (PLD) ranging from 0.36 nm to 0.59 nm. The gas permeation and separation performance are evaluated with the concentration gradient-driven molecular dynamics (CGD-MD) method. The results show that the separation of both gas mixtures is dominated by the preferential sorption of CO 2 over N 2 and CH 4 , respectively. Meanwhile, the PLD of MOFs is also a significant factor governing permeation. MOFs with a larger PLD have a higher permeability and a lower selectivity for CO 2 /N 2 and CO 2 /CH 4 separation. Free-energy profiles were calculated to describe the insights into CO 2 separation, that the larger PLD can cause a lower energy barrier when gases transport through the pore of MOFs. The results were compared with the grand canonical Monte Carlo and equilibrium molecular dynamics (GCMC + EMD) approach, a traditional method to predict gas adsorption and diffusion in MOFs. As the GCMC+EMD approach neglected the interaction between components and potential mass transfer resistance at the surface of the membranes, the results obtained from the CGD-MD method in this work are more reliable. This study provides microscopic insights into CO 2 separation in Zr-MOF membranes and suggests their potential use for gas separation. [ABSTRACT FROM AUTHOR]

Complex multi-component pollutant-oil-water emulsions have caused serious environmental problems and increased the difficulty of purification treatment in the last few decades. The membrane based on two-dimensional (2D) materials can rationally control the interlayer distance, thus improved the separation performance of the membrane for complex wastewater. We herein reported a composite membrane, in which 2D metal-organic frameworks (MOFs) Co -CAT-1 with super-hydrophilicity cross-linked by polyethylene imine (PEI) was integrated into graphene oxide (GO) and then coated on polyvinylidene fluoride (PVDF) membrane (CPG membrane). The CPG membrane exhibited highly efficient in separating oil-water (including crude oil) emulsions, achieving a flux of 219 L∙m−2∙h−1∙bar−1 and a separation efficiency of 99.2 %. Moreover, the separation efficiency for complex emulsions after several cycles was maintained >99 % for dyes and 76 % for heavy metal ions (Ni2+, Pb2+, Zn2+). The remarkable fouling resistance and reusability of CPG membrane in purifying complex oil-in-water emulsions can be attributed to their internal cross-linking, electrostatic interactions, hydrogen bonding attraction, and π-π stacking. Molecular dynamics simulations were employed for in-depth studies on the separation processes of dye- and heavy metal ions-emulsions, revealing the mechanisms of mass transfer within the membrane. This work aims to construct stable and multifunctional membranes for separating pollutant-oil-water emulsions with multi-component. [Display omitted] • CPG composite membrane was fabricated via a facile self-assembly process. • The membrane showed promising synergistic separation performance and excellent reusability for multi-component emulsions. • CPG composite membrane exhibits excellent underwater oil repellency, anti-fouling, and superior resistance to extreme conditions. • The molecular dynamics simulations were employed to reveal the separation mechanism. [ABSTRACT FROM AUTHOR]