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• Water desalination performances of COFs membranes were studied by molecular dynamics. • Water permeation of CTF-FUM and TPMA monolayer membranes are 3 orders of magnitude higher than TFC. • CTF-FUM and TPMA membranes could exhibit nearly 100% salt rejection. • Membrane thickness should be considered for designing 2D hydrophobic COF membranes. To explore energy-efficient two-dimensional porous materials for water desalination is an urgent demand for rational utilization of water and sustainable development. In addition, how the pore hydrophilicity influencing the desalination performance remains elusive. Basing on molecular dynamics (MD) simulations, we herein proposed ultrathin membranes of 2D covalent organic frameworks (COFs) with triazine units that are competent to reject ions efficiently while giving access to high water permeability. The ordered porous structure of these two COFs membranes (CTF-FUM and TPMA) enable nearly 100% salt rejection and show remarkable higher water permeation (∼57.2 and ∼ 48.1 L cm−2 day−1 MPa−1, respectively) over 3 magnitude compared to commercial TFC membranes (∼0.03 L cm−2 day−1 MPa−1). As a further step, the influence of layer number on membrane desalination performance was discussed to understand the underlying mechanisms. Compared to TPMA multilayer, it was found that CTF-FUM multilayer with hydrophobic pore shows less water permeability and higher transport resistance, and even has no obvious water transport through the 8-layer membrane. This MD simulation work gives a microscopic insight into 2D COF membranes on desalination and suggests that TPMA multilayer might be a promising membrane material for desalination applications. [ABSTRACT FROM AUTHOR]

Carbon capture, utilization, and storage have been an effective way to deal with global climate issues. Injecting CO2 into depleted oil reservoirs can reach the dual goal of carbon storage and enhanced oil recovery. To optimize the gas injection strategy, it is necessary to understand the underlying mechanisms of three-phase fluid flow of oil, water, and gas. In this study, a lattice Boltzmann color gradient model is used to investigate the pore-scale three-phase displacement process in porous media. Gas is injected into the porous domain initially occupied by water and oil. Typical microscopic behaviors, including coalescence and split-up, pinch-off, double and multiple displacement, as well as parallel flow, are identified and discussed. Effects of water content (ϕ), capillary number (Ca), wettability and viscosity ratio (M) on the flow pattern, and oil recovery rate are explored. The oil ganglia inhibit the development of gas fingers, causing stronger viscous fingering characteristics with increasing ϕ. The fingering pattern is located in the crossover zone for the Ca from 5 × 10−5 to 5 × 10−4. As ϕ increases, the oil recovery rate reduces. The oil ganglia tend to occupy small pores as oil wettability enhanced, making it more difficult to be drained out. The reduction of oil viscosity is beneficial to improve connectivity, thereby effectively enhancing the oil recovery. Finally, the CO2 storage rate is also evaluated. It is found that the storage rate is very sensitive to the initial oil–water distributions. In general, the storage rate increases as ϕ decreases, Ca increases, and oil wettability enhances. [ABSTRACT FROM AUTHOR]

For applications of reactive transport in porous media, optimal porous structures should possess both high surface area for reactive sites loading and low mass transport resistance. Hierarchical porous media with a combination of pores at different scales are designed for this purpose. Using the lattice Boltzmann method, pore-scale numerical studies are conducted to investigate diffusion-reaction processes in 2D hierarchical porous media generated by self-developed reconstruction scheme. Complex interactions between porous structures and reactive transport are revealed under different conditions. Simulation results show that adding macropores can greatly enhance the mass transport, but at the same time reduce the reactive surface, leading to complex change trend of the total reaction rate. Effects of gradient distribution of macropores within the porous medium are also investigated. It is found that a front-loose, back-tight (FLBT) hierarchical structure is desirable for enhancing mass transport, increasing total reaction rate, and improving catalyst utilization. On the whole, from the viewpoint of reducing cost and improving material performance, hierarchical porous structures, especially gradient structures with the size of macropores gradually decreasing along the transport direction, are desirable for catalyst application. [ABSTRACT FROM AUTHOR]

Self-cleaning porous membrane can serve as condensing surface for its capacity of transporting condensate to the back through the pores thus keeping the surface clean during the whole condensing period. However, the three-dimensional (3D) condensate behaviors including the initial nucleation, growth and permeation in the porous structures have seldom been clarified comprehensively. In this work, the 3D pseudopotential LB model with a phase change model are employed, and the condensation process inside the porous membrane with various porosity, wettability, additional external force and section geometric configurations are investigated. It's found that with the increase of porosity, surface hydrophobicity and additional external force, more rapid penetration of condensate in the porous media and correspondingly faster removal rate of liquid can be obtained, and the subsequent vapor condensation is enhanced. But the nucleation time gets longer with high porosity and surface hydrophobicity. The additional external force has little effect on the nucleation time. Larger porosity and lower flow resistance inside the straight channel lead to higher condensation rate at the initial stage of condensation, while the porous structure with distorted pores with the same porosity contributes to improve the total condensation amount. This work helps to select the porous membranes with different porosity, wettability or pore scale geometric characteristic and external field for different condensation conditions in specific applications. [ABSTRACT FROM AUTHOR]

A thermal conductivity test apparatus based on transient plane source method is built and developed to measure effective thermal conductivity of open porous materials at different gas pressures. The effective thermal conductivity of open nano-porous silica materials with porosity of 88.5% is measured under gas pressures ranging from 0.001 Pa to 1 MPa. The contribution of gaseous heat conduction to the effective thermal conductivity of materials is decomposed by subtracting the effective thermal conductivity at ultimate vacuum from that at different gas pressure. It is found that the contribution of gaseous heat conduction is much different with the gas thermal conductivity in nano-porous materials and that in free space. The result is also demonstrated by theoretical analysis and numerical simulation. [ABSTRACT FROM AUTHOR]

Highlights: [•] The flame temperature was significantly affected by heat input at lower flame speed. [•] The flame temperature was affected by heat loss at higher flame velocity. [•] The flame temperature of foams was lower than that of packed beads and honeycombs. [•] The CO emission was mainly determined by the flame temperature. [•] The HC emission was mainly controlled by the mixing uniformity of fuel/air. [Copyright &y& Elsevier]

Three immiscible fluids systems are often encountered in energy and environmental disciplines, especially in the oil exploration field. It is essential to enhance oil recovery (EOR) by identifying the three-phase fluid flow mechanism of oil-gas-water system in complex geological structures. In the present study, a lattice Boltzmann (LB) color gradient model for three immiscible fluid flow in three-dimensional porous media is employed and validated using five benchmarks (i.e., the multiphase spinodal decomposition; the multiphase Young-Laplace test; the liquid lens; contact angles and 3D channel layered three-phase fluid flow). The effects of wettability, viscosity ratio (M) and capillary number (Ca) on the relative permeability curves are analyzed in detail. When the wetting condition is enhanced, the results indicate that the relative permeability of non-wetting phase raises while that for the wetting phase exhibits a decline. When M is not equal 1, the relative permeability of high viscosity phase is significantly increased, while the other two phases are less affected. Meanwhile, the maximal value of relative permeability does not exceed unity because of the low porosity in the porous medium. For the influence of Ca , simulation results indicate the relative permeability shows weak sensitivity to Ca. • A lattice Boltzmann color gradient model for three-phase fluid flow is proposed. • Pore-scale three-phase fluid flow in porous media is studied. • Three-phase relative permeability is predicted. • Effects of wettability, viscosity ratio and capillary number are explored. [ABSTRACT FROM AUTHOR]