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The interface tends to behave as a circular shape under the effect of surface tension in the two-dimensional two-phase fluid flow. In this study, based on the coupled volume-of-fluid and level set (VOSET) method, an accurate circle-based interface reconstruction (CIR) algorithm for structured meshes is proposed, which features a straightforward implementation procedure. A portion of the standard circle is employed to approximate the curve interface, without the need for complex classification, coordinate transformation, and equation transformation. The radius of this circle is computed simply by the curvature and signed distance at the mixed cell center, and the center of this circle is determined using a straightforward dichotomy method under the mass conservation constraints. Results indicate that the coupled VOSET and CIR (VOSET-CIR) method maintains superior computational accuracy in the signed distance, interface curvature, and dynamic interface reconstruction compared to the coupled VOSET and piecewise linear interface calculation (VOSET-PLIC) method, with accuracy improvements ranging from 34% to 1490% across different test cases. Furthermore, the VOSET-CIR method outperforms the efficient least squares volume-of-fluid interface reconstruction (ELVIRA) and PLIC algorithms in reconstructing random circles and surpasses the quadratic spline based interface reconstruction (QUASI) algorithm in reconstructing random squares. In terms of computational efficiency, except for the initial PLIC algorithm, the time costs of the VOSET-CIR method are substantially lower than those of the ELVIRA and QUASI algorithms, as well as the VOSET-PLIC method. [ABSTRACT FROM AUTHOR]

Flow boiling stands out as an efficient mode of heat transfer with significant potential for reducing carbon footprint. Based on a coupled Volume-of-Fluid and Level Set (VOSET) method, this numerical study reveals the microlayer and its evaporative heat flux distributions, as well as the effects of microlayer evaporation and depletion on bubble dynamic behavior, flow pattern, wall superheat distribution, and boiling crisis for the flow boiling in a mini-channel. These aspects are firstly comprehensively reported by the numerical method. Results indicate that the rapid evaporation of a thin microlayer positioned beneath elongated bubbles significantly contributes to heat dissipation during flow boiling in a mini-channel. The heat flux through the microlayer surpasses 300 kW/m2, accounting for approximately 42% of heat dissipation at 200 kW/m2. Furthermore, this contribution increases to over 70% as the heat flux exceeds 500 kW/m2. As a result, in comparison to scenarios without microlayers, the presence of microlayers results in an average heat transfer coefficient (HTC) that is 3.97 times larger within the range of 200–500 kW/m2. Additionally, microlayer evaporation delays the happening of flow boiling crisis. Without microlayers, the wall superheat exceeds 180 K at 500 kW/m2, whereas under microlayer influence, the maximum local wall superheat is only 37.09 K at 1000 kW/m2. With further increases in heat flux, the emergence of large dry patches resulting from microlayer depletion induces the beginning of heat transfer deterioration. Finally, the ongoing coalescence of elongated bubbles necessitates a prolonged period for rewetting dry patches at the exit of the mini-channel, triggering the flow boiling crisis at 1300 kW/m2. The study results provide crucial guidance for the development and application of the flow boiling heat transfer technology for the thermal management of data centers. [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]

The inner doubly iterative efficient algorithm (IDEAL), an advanced fully implicit algorithm for solving the pressure-velocity coupling problem, lacks a comprehensive implementation procedure on commonly used collocated unstructured grids. Therefore, this study provides a thorough demonstration of the fundamental principles, solving procedures, discretizations of momentum and pressure equations, Rhie-Chow interpolation implementation, mass continuity processing, and boundary condition treatment associated with the IDEAL algorithm on a collocated unstructured grid. Additionally, a comparative analysis between the semi-implicit method for pressure-linked equations (SIMPLE) and the IDEAL algorithm is conducted concerning computational efficiency under different grid types and flow conditions. The results indicate a significantly higher computational efficiency achieved by the IDEAL algorithm across all tested cases, attributed to its ability to overcome two fundamental assumptions inherent in the SIMPLE algorithm. The average acceleration ratio for these cases is approximately 3.13 (tSIMPLE/tIDEAL). This study serves as a valuable reference for the further development and application of the IDEAL algorithm in solving flow problems with complex irregular domains discretized by unstructured grids. [ABSTRACT FROM AUTHOR]

Three-dimensional (3D) porous flow fields have been utilized to achieve ultrahigh power density for proton exchange membrane fuel cells (PEMFCs). However, issues such as the severe corrosion and high interface contact resistance of 3D porous flow field limit the effective enhancement in power density. In this work, porous flow fields with various pore structures, i.e., Ni foam and Ti felt are employed and further decorated with carbon coating using the chemical vapor deposition (CVD) method to improve the anti-corrosion capacity. Meanwhile, the through-plane electrical conductivity and hydrophobicity are collectively improved for Ni foam and Ti felt by the carbon coating. Single fuel cell (FC) tests show that both the peak power density (PPD) and limiting current density (LCD) are improved for PEMFCs assembled with C@Ni foam and C@Ti felt flow fields in the cathode. The corresponding electrochemical impedance spectroscopy (EIS) confirms that the improved PPD (C@Ti felt) is attributed to the collective improvements in electrical conductivity and anti-corrosion capacity, and the improved LCD (C@Ni foam) is attributed to enhanced water removal capacity. The triple improvements in the intrinsic property of porous flow field materials obtained in this work are expected to offer novel approaches for developing PEMFCs with ultrahigh power density. [Display omitted] • Carbon coating is introduced in porous flow field by chemical vapor deposition (CVD). • Through-plane contact resistance is reduced for C@Ni and C@Ti porous flow field. • Anticorrosion capacity was enhanced for C@Ni and C@Ti porous flow field materials. • Water removal capacity is improved for C@Ni and C@Ti porous flow field materials. • Electrochemical performance is enhanced for fuel cell with C@Ni and C@Ti. [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]

Effectively addressing crude oil spills remains a global challenge due to its high viscosity and limited flow characteristics. In this study, we successfully prepared a modified sponge (PCP@MS) by embedding the photothermal material of Co-HHTP and coating the melamine sponge (MS) with low-surface-energy polydimethylsiloxane (PDMS). The PCP@MS exhibited outstanding hydrophobicity with WCA of 160.2° and high oil absorption capacity of 59–107 g/g. The PCP@MS showed high separation efficiency of 99.2% for various oil-water mixtures, along with notable self-cleaning properties and mechanical stability. The internal micro-nano hierarchical structure on the sponge surface significantly enhanced light absorption, synergizing with the photo-thermal conversion properties of Co-HHTP, enabled PCP@MS to achieve a surface temperature of 109.2 °C under 1.0 solar light within 300 s. With the aid of solar radiation, PCP@MS is able to heat up quickly and successfully lowering the viscosity of the surrounding crude oil, resulting in an oil recovery rate of 8.76 g/min. Density functional theory (DFT) calculation results revealed that Co-HHTP featured a zero-gap band structure, rendering advantageous electronic properties for full-wavelength light absorption. This in situ solar-heated absorbent design is poised to advance the practical application of viscous oil spill cleanup and recovery. [Display omitted] • PCP@MS possesses remarkable self-cleaning, chemical and mechanical stability. • PCP@MS exhibits efficient oil-water separation and high absorption capacities. • Zero-gap band structure of Co-HHTP enhances PCP@MS's photothermal performance. • The recovery rate of PCP@MS exceeds 92% over 10 cycles of crude oil absorption. • PCP@MS is capable of remediating high-viscosity crude oil at a rate of 8.76 g/min. [ABSTRACT FROM AUTHOR]

• A proposed surrogate model can well predict the cathode transport process of PEMFC. • Cathode gas channels with high performance are designed by topology optimization. • A continuity optimized strategy is proposed to increase the inlet velocity to 7 m s−1. • The topology optimized gas channels are superior to the traditional designs. • Topology optimized gas channels are compared with the bio-inspired gas channels. Optimizing the gas channels (GCs) plays an important role on improving the performance of proton exchange membrane fuel cells (PEMFCs). In this study, a topology optimization (TO) model is developed for optimizing the cathode GCs. A reduced two-dimensional (2D) reactive transport model is developed based on the 3D half-cell model, which considers the multiscale oxygen reactive transport processes inside GCs, the gas diffusion layer and the catalyst layer. The reduced 2D surrogate model can predict the polarization curve agreeing well with experimental results. The TO is employed to optimize the GCs with the objectives of reducing flow resistance and increasing the current density. A continuous scheme is developed to conduct the TO under high inlet velocity. GCs with five different inlet/outlet configurations are optimized. As validated by 3D simulations, the TO structures can obtain higher current density with reduced pressure drop compared with parallel GCs. Finally, the TO GCs are compared with existing bio-inspired GCs. The tree-like structure with wider inlet/outlet channels and narrower center channel is considered as a promising design for future investigation. The present study is helpful for the designing of next-generation of GCs for better cell performance. [ABSTRACT FROM AUTHOR]

A full-knowledge of the temperature distribution in a data center is crucial for the design and operation to avoid thermal failure. However, it is a great challenge to conduct full-field simulations using the computational fluid dynamics/heat transfer (CFD/HT) method due to the unacceptable computational cost caused by the multi-scale structure of data centers. In this paper, a novel multi-scale model based on POD and CFD coupling is proposed to predict the thermal and fluid characteristics in data centers from room scale to chip scale. The temperature and flow fields in an air-cooled data center are predicted and analyzed under the scales of room, server, IGBT and chip. Based on the CFD results of Room-Server level, 16 sets of design cases' temperature fields for Server-IGBT level are compared using the POD and CFD methods, which shows that the maximum average absolute deviation and average relative deviation are 0.004 °C and 0.59%, respectively. Subsequently, three sets of off-design cases for Server-IGBT level and IGBT-Chip level are predicted using the aforementioned methods, yielding the maximum relative deviation 7.21% and 0.98%, respectively. The salient outcome is the remarkable 175-fold reduction in CPU processing time achieved with the POD model compared to traditional CFD simulations. [ABSTRACT FROM AUTHOR]

[Display omitted] • Double transition metal atoms on GDY break the scaling relationship. • Machine learning speeds up the screening catalysts and reveals the descriptors. • Relations of intermediate adsorption energies aid catalyst selection in deep CO 2 RR. • GDY-based catalysts with strong CO binding exhibit high selectivity towards CH 4. Electrochemical CO 2 reduction reaction (CO 2 RR) has become a promising application in addressing energy challenges and environmental crises. However, the scaling relationship between the reaction intermediates constrains the successful deep reduction of CO 2. Dual-metal-site catalysts (DMSCs) have emerged as potential electrocatalysts for CO 2 RR by breaking the scaling relationship due to their more adaptable active sites. Herein, this study aims to investigate the correlation between the adsorption energies of essential intermediates in CO 2 RR catalysis with double transition metal atoms anchored on graphdiyne monolayer (TM 1 -TM 2 @GDY) through machine-learning (ML) assisted density functional theory (DFT) calculations. The results reveal the important descriptors of CO 2 RR catalyzed by TM 1 -TM 2 @GDY, and demonstrate that the heteronuclear TM 1 -TM 2 @GDY have great potential for deep CO 2 reduction. Especially, Co-Mo@GDY and Co-W@GDY show low limiting potential (-0.60 V and −0.39 V, respectively) and high selectivity on the reaction from CO 2 to CH 4 based on the free energy diagrams. This study indicates that the two TM atoms on GDY act cooperatively for the catalysis of CO 2 RR. Notably, utilizing ML eliminates the need to calculate all transition metal combinations by DFT, which is a great boost in quickly investigating catalytic performance and high screening for excellent catalysts. [ABSTRACT FROM AUTHOR]

Membrane separation technology has been widely used in the separation and capture of CO 2 to reduce carbon emissions. The performances of facilitated hybrid membranes (FHMs) can be improved by properly adding metal-organic framework (MOF)-based nanoparticles (NPs) and modifying polymers to the polymer matrix. Grafting and blending methods are widely used to introduce modifying polymers to improve the compatibility between NPs and the polymer matrix, and the performance of FHMs for CO 2 separation. However, the separation performance of FHMs decreases significantly when the long chains of the polymer infiltrate into the pores of the MOF at the interface between the modifying polymer and MOF. To in-depth understand the nano-scale polymer-NPs interfacial interaction mechanism of the grafting and blending methods, we herein employed molecular dynamic (MD) simulation method combined with experiments to investigate the interface between NPs of Cu-MOF (Cu-BDC) and four commonly used modifying polymers (PEG, polyethylene glycol; PEI, polyethylenimine; PVA, polyvinyl alcohol; PPy, polypyrrole) with PVDF (polyvinylidene difluoride) as the polymer matrix. The results showed that the blending method for modification can effectively avoid the polymer blockage in Cu-BDC pores by using four modifying polymers, while the grafting method caused polymer infiltration for PEG and PEI. The relationship between the polymer diameter and the pore limiting diameter (PLD) of the Cu-BDC was evaluated to analyze the polymer infiltration effect. FHMs of Cu-BDC/PEG@PVDF were synthesized based on the MD simulation results, which showed excellent CO 2 separation performance due to the good compatibility between the Cu-BDC and the modified matrix polymer. This work offers an insight in nano-scale into the interface design between the MOF and the polymer for FHMs separating CO 2. [Display omitted] • The interface interaction between MOF and modifying polymers was studied by molecular dynamics. • Using blending method to avoid the modifying polymer (PEG and PEI) infiltrating into MOF(Cu-BDC) pores. • The compatibility between modified matrix polymer and MOF was improved. • Cu-BDC/PEG@PVDF was synthesized and exhibited good performance for CO 2 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]