Mass transfer across a liquid-repelling gas permeable membrane is influenced by the state(s) of the liquid–vapor interface(s) on the surface of the membrane, the pore geometry, and the solid–fluid interactions inside the membrane. By tuning the different local contributions, it is possible to enhance the temperature difference-driven mass flux across the membrane for a constant driving force. Non-equilibrium molecular dynamics simulations were used to simulate a temperature difference-driven mass flux through a gas permeable membrane with the evaporating liquid on one side and the condensing liquid on the other. Both sides were simulated for Wenzel- and Cassie–Baxter-like states. The interaction between the fluid and the solid inside the gas permeable membrane varied between the wetting angles of θ = 125° and θ = 103°. For a constant driving force, the Cassie–Baxter state led to an increased mass flux of almost 40% in comparison to the Wenzel state (given a small pore resistance). This difference was caused by an insufficient supply of vapor particles at the pore entrance in the Wenzel state. The difference between the Wenzel and Cassie–Baxter states decreased with increasing resistance of the pore. The condensing liquid–vapor interface area contributed in the same manner to the overall transport resistance as the evaporating liquid–vapor interface area. A higher repulsion between the fluid and the solid inside the membrane decreased the overall resistance.

It is known that thermodynamic properties of a system change upon confinement. To know how, is important for modelling of porous media. We propose to use Hill’s systematic thermodynamic analysis of confined systems to describe two-phase equilibrium in a nanopore. The integral pressure, as defined by the compression energy of a small volume, is then central. We show that the integral pressure is constant along a slit pore with a liquid and vapor in equilibrium, when Young and Young–Laplace’s laws apply. The integral pressure of a bulk fluid in a slit pore at mechanical equilibrium can be understood as the average tangential pressure inside the pore. The pressure at mechanical equilibrium, now named differential pressure, is the average of the trace of the mechanical pressure tensor divided by three as before. Using molecular dynamics simulations, we computed the integral and differential pressures, $\widehat{p}$ and p, respectively, analysing the data with a growing-core methodology. The value of the bulk pressure was confirmed by Gibbs ensemble Monte Carlo simulations. The pressure difference times the volume, V, is the subdivision potential of Hill, $(p-\widehat{p})V=ϵ$ . The combined simulation results confirm that the integral pressure is constant along the pore, and that $ϵ/V$ scales with the inverse pore width. This scaling law will be useful for prediction of thermodynamic properties of confined systems in more complicated geometries.

We have investigated the transport of fluid through a vapor-gap membrane. The transport due to a membrane temperature difference was investigated under isobaric as well as non-isobaric conditions. Such a concept is relevant for water cleaning and power production purposes. A coarse-grained water model was used for modelling transport through pores of different diameters and lengths. The wall–fluid interactions were set so as to mimic hydrophobic interactions between water and membrane. The mass transport through the membrane scaled linearly with the applied temperature difference. Soret equilibria were obtained when the thermo-osmotic pressure was 18 bar K⁻¹. The state of the Soret equilibrium did not depend on the pore size or pore length as expected. We show that the Soret equilibrium cannot be sustained by a gradient in vapor pressure. The fluxes of heat and mass were used to compute the total resistances to the transport of heat and mass.

Li–air or Li– $$\text{O}_2$$O 2 batteries are a promising energy storage technology due to the potentially high energy density. However, significant challenges related to reversible charge/discharge of these cells need to be solved. The discharge reaction is generally agreed to proceed via two main routes, which may occur simultaneously. These are the surface mechanism, leading to $$\text{Li}_2\text{O}_2$$Li 2 O 2 product formation as surface films, or the solution mechanism, with solid particles formed in the pore structure of the cathode. A detailed understanding of the reaction mechanisms and the dynamic performance of the electrodes is key to further improvements. Here, we present a mathematical model for the discharge process, based on porous electrode theory, including effects of reactant transport and kinetic limitations, as well as the continuous change of properties due to the formation of reaction products via the solution mechanism and the surface mechanism. The model describes the dynamic change in the ratio of the surface and solution mechanism as a function of growth of film thickness, in line with recent findings. The model is able to predict the differences in experimentally obtained discharge curves between dimethyl sulfoxide and tetra ethylene glycol dimethyl ether solvents with 1M LiTFSI, with a minimum of free parameters. The model parameters are based on physical characterization of the materials and the electrodes, or determined by fitting to impedance spectra recorded during the discharge. The developed model and the methodology will provide a powerful tool for optimization of such electrodes. Graphic abstract