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Acknowledgements: The work was supported by the Chinese National Science Foundation through the grants 11874398 and 12034019, by the Strategic Priority Research Program of the Chinese Academy of Sciences through the grant XDB33000000, and by an international collaboration grant from the K. C. Wong Educational Foundation. We also thank the Beijing University of Chemical Technology CHEMCLOUDCOMPUTING Platform for support with calculations., We propose a classical density functional theory model to study the self-assembly of polymeric surfactants on curved surfaces. We use this model to investigate the thermodynamics of phase separation of a binary mixture of size asymmetric miscible surfactants on cylindrical and spherical surfaces, and observe that phase separation driven by size alone is thermodynamically unfavorable on both cylindrical and spherical surfaces. We use the theory, supplemented by dissipative particle dynamics (DPD) simulations, to predict pattern formation on a non-uniform surface with regions of positive and negative curvature. Our results suggest potential ways to couple surface topography and polymeric surfactants to design surfaces coated with non-uniform patterns.

Heterogeneous bubble nucleation is one of the most fundamental interfacial processes ranging from nature to technology. There is excellent evidence that surface topology is important in directing heterogeneous nucleation; however, deep understanding of the energetics by which nanoscale architectures promote nucleation is still challenging. Herein, we report a direct and quantitative measurement of single-bubble nucleation on a single silica nanoparticle within a microsized droplet using scanning electrochemical cell microscopy. Local gas concentration at nucleation is determined from finite element simulation at the corresponding faradaic current of the peak-featured voltammogram. It is demonstrated that the criteria gas concentration for nucleation first drops and then rises with increasing nanoparticle radius. An optimum nanoparticle radius around 10 nm prominently expedites the nucleation by facilitating the special topological nanoconfinements that consequently catalyze the nucleation. Moreover, the experimental result is corroborated by our theoretical calculations of free energy change based on the classic nucleation theory. This study offers insights into the impact of surface topology on heterogenous nucleation that have not been previously observed.

Porous carbon catalysts with bimetal Ru and Pd nanoparticles prepared by electroless deposition were used to catalyze hydrogen evolution in acidic and alkaline media efficiently.

A trifunctional electrocatalyst was synthesized via a facile one-pot pyrolysis process. The synergistic effect of Fe2P and Co nanoparticles significantly enhances the electrocatalytic performances of fuel cells, Zn–air batteries and overall water splitting.

In our previous work [Phys. Chem. Chem. Phys. 2022, 24, 9685], we show with molecular dynamics simulations that bulk nanobubbles can be stabilized by forming a compressed amphiphile monolayer at bubble interfaces. This observation closely resembles the stability origin of microemulsions and inspires us to propose here that stable bulk nanobubbles can be regarded as gaseous analogues of microemulsions: the gas-in-water nanobubble phase coexisting with the external gas phase. The stability mechanism for bulk nanobubbles is then given: The formation of compressed amphiphilic monolayer because of microbubble shrinking leads to a vanishing surface tension, and consequently the curvature energy of the monolayer dominates the thermodynamic stability of bulk nanobubbles. With the monolayer model, we further interpret several strange behaviors of bulk nanobubbles: the gas supersaturation is not a prerequisite for nanobubble stability because of the vanishing surface tension, and the typical nanobubble size of 100nm is due to the small bending constant of the monolayer. Finally, through analyzing the compressed amphiphile monolayer model we propose that bulk nanobubbles can ubiquitously exist in aqueous solutions.

The gas-containing nanobubbles have attracted extensive attention due to their remarkable properties and extensive application potential. However, a number of fundamental aspects of nanobubbles, including thermodynamic states for the confined gas, remain still unclear. Here we theoretically demonstrate that the van der Waals (vdW) gases confined in nanobubbles exhibit a unique thermodynamic state of remarkably deviating from the bulk gas phase, and the state transition behavior due to the size-dependent Laplace pressure. In general, the vdW gas inside nanobubbles present multiple stable or transient states, where 0–2 states are for supercritical gas and 0–4 for subcritical gas. Our further analysis based on Rayleigh–Plesset equation and free energy determination indicates that the gas states in nanobubbles exhibits different levels of stability, from which the coexistence of multiple bubble states and microphase equilibrium between droplets and bubbles are predicted. This work provides insight to understand the thermodynamic states appeared for gas in nanobubbles.

Artificially added or undesired organic and inorganic contaminants in solution that are interfacially active always tend to be adsorbed at the gas-liquid interface of micro- and nano-bubbles, affecting the stability of the tiny bubbles. In this work, by using molecular dynamics simulations we study how the adsorbed surfactant-like molecules, with their amphiphilic character, affect the dissolution of the existing bulk nanobubbles under low gas supersaturation environments. We find that, depending on the concentration of the dissolved gas and the molecular structure of surfactants, two fates of bulk nanobubbles whose interfaces are saturated by surfactants are found: either remaining stable or being completely dissolved. With gas dissolution, the bubble shrinks and the insoluble surfactants form a monolayer with an increasing areal density until an extremely low (close to 0) surface tension is reached. In the limit of vanishing surface tension, the chemical structure of surfactants crucially affects the bubble stability by changing the monolayer elastic energy. Two basic conditions for stable nanobubbles at low gas saturation are identified: vanishing surface tension due to bubble dissolution and positive spontaneous curvature of the surfactant monolayer. Based on this observation, we discuss the similarity in the stability mechanism of bulk nanobubbles and that of microemulsions.

Gas–liquid transition is generally a complex process, which involves nucleation of droplets and their growth by evaporation–condensation or collision–coalescence processes. Here, we focus on a microscopic system in which there is only one liquid droplet at most. In this case, we can develop an equilibrium theory for the formation of the droplet in the gas phase using the classical nucleation theory. We use the van der Waals fluid model with surface tension and calculate the size fluctuation of the droplet for various confinement conditions, NVT (in which the volume V of the system is fixed), NPT (in which the pressure P of the system is fixed), and NBT (in which the system is confined in a nano-bubble immersed in a host liquid, where both V and P can fluctuate). We show that in the NBT system, the size flexibility along with space confinement induces a wealth of properties that are not found in NVT and NPT. It exhibits richer phase behaviors: a stable droplet appears and coexists with the pure gas phase and/or pure liquid phase. When compared to the NVT system, the NBT system shows not only the oscillatory fluctuation between the two stable states but also a large fluctuation in the total volume and the pressure.

Cationic agents, such as ionic liquids (ILs)-based species, have broad-spectrum antibacterial activities. However, the antibacterial mechanisms lack systematic and molecular-level research, especially for Gram-negative bacteria, which have highly organized membrane structures. Here, we designed a series of flexible fluorescent diketopyrrolopyrrole-based ionic liquid derivatives (ILDs) with various molecular sizes (1.95-4.2 nm). The structure-antibacterial activity relationships of the ILDs against Escherichia coli (E. coli) were systematically studied thorough antibacterial tests, fluorescent tracing, morphology analysis, molecular biology, and molecular dynamics (MD) simulations. ILD-6, with a relatively small molecular size, could penetrate through the bacterial membrane, leading to membrane thinning and intracellular activities. ILD-6 showed fast and efficient antimicrobial activity. With the increase of molecular sizes, the corresponding ILDs were proven to intercalate into the bacterial membrane, leading to the destabilization of the lipid bilayer and further contributing to the antimicrobial activities. Moreover, the antibacterial activity of ILD-8 was limited, where the size was not large enough to introduce significant membrane disorder. Relative antibacterial experiments using another common Gram-negative bacteria, Pseudomonas aeruginosa (PAO1), further confirmed the proposed structure-antibacterial activity relationships of ILDs. More impressively, both ILD-6 and ILD-12 displayed significant in vivo therapeutic effects on the PAO1-infected rat model, while ILD-8 performed poorly, which confirmed the antibacterial mechanism of ILDs and proved their potentials for future application. This work clarifies the interactions between molecular sizes of ionic liquid-based species and Gram-negative bacteria and will provide useful guidance for the rational design of high-performance antibacterial agents.

Nanoemulsions as colloidal dispersions of deformable nanodroplets promise wide range of applications in pharmaceuticals, cosmetics, and agriculture. The main limitation that reduces their industrial applications is stability, with Ostwald ripening acting as the main destabilization mechanism. Different from the conventional methods by functionalizing nanoemulsions with adequate ripening inhibitors, here we propose an alternative strategy to stabilize nanoemulsions by inhibiting Ostwald ripening. We report via Lattice Boltzmann method (LBM) and theoretical analysis that the evolution of droplets can be manipulated with the help of solid substrates, either along or against the direction of Ostwald ripening. It turns out that through pinning contact line of sessile droplets, heterogeneous substrates or solid nanoparticles can behave as a scaffold to suppress Ostwald ripening, to regulate droplet morphology and to enhance droplet stability. The identical curvature and unexpected stability of scaffolding droplets are then interpreted with free energy analysis. In addition, by simulating substrates with various heterogeneities and solid particles of different shapes, we demonstrate that it is a common phenomenon that scaffolding droplets can evolve beyond Ostwald ripening.

In the nanoscale regime, flow behaviors for liquids show qualitative deviations from bulk expectations. In this work, we reveal by molecular dynamics simulations that plug flow down to nanoscale induces molecular friction that leads to a new flow structure due to the molecular clogging of the encaged liquid. This plug-like nanoscale liquid flow shows several features differ from the macroscopic plug flow and Poiseuille flow: It leads to enhanced liquid/solid friction, producing a friction of several order of magnitude larger than that of Couette flow; the friction enhancement is sensitively dependent of the liquid column length and the wettability of the solid substrates; it leads to the local compaction of liquid molecules that may induce solidification phenomenon for a long liquid column. Graphical abstract

Analogous to other porous solids, pinned nanobubbles serve as a zero-dimensional stable nanoscale chamber with controllable thermodynamic parameters, whereas they can respond to state change of guest molecule. Here we analyzed peculiarities of phase transitions in pinned nanobubbles, which were experimentally proved to be superstable. By combining molecular dynamics simulation and thermodynamic analysis, we reveal that guest molecules encapsulated inside a nanobubble exhibit distinct state behaviors: a state in vapor phase, a reversible two-state oscillation, and a stable nanodroplet@nanobubble state, depending on the number of guest molecules and the external pressure. The free-energy landscape shows how state metastability gradually develops with external stimuli and leads to the specific bistable state of two-state oscillation. The existence of strong coupling between nanobubble breathing and two-state oscillation is identified. Our simulation results demonstrate that the flexibility of pinned nanobubbles plays at least the same important role as space confinement in determining the states of guest molecules. Our findings indicate that pinned nanobubbles, serving as soft porous media that possess high stability and reversible transformability, show a wealth of properties that are not found in bulk solutions and in porous solids.

The contact line pinning and supersaturation theory for the nanobubble stability has attracted extensive concerns from experimental investigators, and some experimenters argue that the contact line pinning is unnecessary. To interpret the experimental observations, we have proposed previously through molecular dynamics simulations that the deformation of soft substrates caused by surface nanobubbles may play an important role in stabilizing surface nanobubbles, while yet no quantitative theory is available for explanation of this mechanism. Here, the detailed mechanism of self-pinning-induced stability of surface nanobubbles is investigated through theoretical analysis. By manipulating substrate softness, we find that the formation of surface nanobubbles may create a deformation ridge nearby their contact lines which leads to the self-pinning effect. Theoretical analysis shows that the formation of nanobubbles on sufficiently rigid substrates or on liquid-liquid interfaces corresponds to a local free energy maximum, while that on the substrates with intermediate softness corresponds to a local minimum. Thus, the substrate softness could regulate the surface nanobubble stability. The critical condition for the self-pinning effect is determined based on contact line depinning, and the effect of gas supersaturation is explored. Finally, the approximate stability range for the surface nanobubbles is also predicted.

As the source of fossil fuels moves toward gas, pipeline flow assurance has attracted considerable efforts in developing gas hydrate inhibitors, especially kinetic inhibitors (KIs), for prevention ...

Numerous experiments have shown that bulk nanobubble suspensions are often characterized by a high magnitude of zeta potential. However, the underlying physical mechanism of how the bulk nanobubbles can stably exist has remained unclear so far. In this paper, based on theoretical analysis, we report a stability mechanism for charged bulk nanobubbles. The strong affinity of negative charges for the nanobubble interface causes charge enrichment, and the resulting electric field energy gives rise to a local minimum for the free energy cost of bubble formation, leading to thermodynamic metastability of the charged nanobubbles. The excess surface charges mechanically generate a size-dependent force, which balances the Laplace pressure and acts as a restoring force when a nanobubble is thermodynamically perturbed away from its equilibrium state. With this negative feedback mechanism, we discuss the nanobubble stability as a function of surface charge and gas supersaturation. We also compare our theoretical prediction with recent experimental observations, and a good agreement is found. This mechanism provides new fundamental insights into the origin of the unexplained stability of bulk nanobubbles.

Tubular membrane structures are abundant in living cells and participate in various cell activities with the help of specific proteins. This complicated protein-membrane interaction raises a largely unclear question of how cells create, maintain and eliminate membrane nanotubes with a variety of proteins involved. To simplify the question and to give a common mechanism, we simply model membrane proteins as various solid nanoparticles (NPs) of different shapes, instead of considering the detailed structure of different proteins. With this minimal model of membrane proteins, we use molecular simulations to study the common features for protein self-assembly on membrane tubes. Both molecular simulations and energy analysis reveal that on tubular membrane surfaces, the radial aggregation structure of spherical NPs prevails over axial aggregation. We demonstrate that anisotropic deformation of membrane tubes by NP adhesion leads to a direction-dependent (effective) inter-NP attraction, which controls the direction of NP assembly. Moreover, this radial aggregation morphology seems to be independent of the shape of NPs, except for NPs with a length comparable to the tube diameter. This observation indicates that proteins with strong adhesion to a membrane tube tend to form ring-like aggregates, and this finding offers an insight into how proteins play their roles in generating, maintaining and breaking tubular membrane structures.

Understanding and control of the methane hydrate formation are of central importance for applications ranging from natural gas exploitation to transportation. Fabricated carbon nanomaterials, owing...

Single-cell analysis is a new and rapidly expanding field, the goal of which is obtaining fresh information from individual cells to understand the regulatory mechanisms of cell development and diseases. Conventional approaches generally rely on the cell lysis which, however, is destructive to cells and against multiple sampling from the living cell. Here, we propose and design a scaffolding nanoparticle (NP) system that enables us to sample cytoplasmic contents without rupturing the cellular membrane, by mimicking the unusual features of clathrin. Our simulation results reveal the design principles, following which scaffolding NPs can extract lipid vesicles from plasma membranes, with both the pathway and the mechanism resembling the clathrin-mediated endocytosis, i.e. multiple NPs deposit at the membrane, assembling into cage-like structures to deform the membrane into a vesicle shape. As important design parameters, the interaction between different NPs should be properly stronger than that between each NP and the membrane to ensure the cage formation, and optimal NP concentration and the membrane surface tension are also requisite for extracting lipid vesicles. Our results provide useful guidelines for design of bio-inspired scaffolding NPs as an intelligent machine for practical use in but not limited to the single-cell analysis.

According to surface chemistry and topography of different high-modulus carbon fiber (HMCF), interfacial properties of various HMCF composite were evaluated, and nanoscale wetting analysis of HMCF were studied using experimental methods and molecular dynamics simulation. Hierarchical amount of active functional groups and nanoscale grooves were detected on the surface of pristine HMCF (p-HMCF), anodic oxidized HMCF (a-HMCF) and sized HMCF (s-HMCF). Remarkable enhancements in interfacial properties of a-HMCF and s-HMCF composites were obtained, which was ascribed to free-void interface from improved surface energy and wettability. Poor interfacial bonding of p-HMCF composites was due to generation of many nanobubbles with pinned contact lines during the wetting of the surface microgrooves with high aspect ratio and chemical inertness. Schematic of interfacial compatibility mechanisms was proposed to illustrate the correlation between surface features of carbon surface and interfacial properties of their composites.

Research on nanoparticle (NP)-cell interactions has been extensively carried out in dilute cell cultures, where NPs are heavily internalized by cells. However, it is not known whether the findings from cell culture studies are still true in tissues where cells are tightly packed. Here, we show experimentally and theoretically that when cells are tightly packed, cellular uptake is strongly hindered. When simultaneously encountering two adjacent cells as is often the case in tissues, adhesion, bending and protrusion of at least two membranes from these cells generate complicated energy contributions that cause trapping of NPs at cell junctions with impeded uptake.

For a bubble on a smooth and rigid substrate, its contact angle is always assumed to be supplementary to the droplet contact angle under the same wetting conditions. Here we revisit bubble wetting on smooth solid surfaces via both free energetic analysis and molecular dynamics (MD) simulations. Our study shows a fundamental difference between bubble wetting and droplet wetting: the size dependence of the isothermal compressibility of the gas bubble leads to a size-dependent bubble contact angle. Based on theoretical analysis we develop a new relationship between the bubble contact angle and droplet contact angle, which is verified with MD simulations for nano-sized bubbles and droplets. In general, our studies show that for bubbles having a size greater than 10 micrometers, the traditional relation of the bubble contact angle being supplementary to the droplet contact angle holds. But when the bubble size decreases to several micrometers or even to the nanoscale size, the relation of contact angle match breaks down, and the deviation from contact angle match increases with decreasing bubble size. This study reveals a unique wetting behavior of bubbles, implying that the wetting of micro- and nano-bubbles deserves serious consideration.

Cell membrane interactions with nanoparticles (NPs) are essential to cellular functioning and mostly accompanied by membrane curvature generation and sensing. Multiple NPs inducing curvature from one side of a membrane are believed to be wrapped cooperatively by the membrane through curvature-mediated interactions. However, little is known about another biologically ubiquitous and important case, i.e., NPs binding to opposite membrane sides induce a curved bend of different directions. Combining coarse-grained molecular dynamics and theoretical analysis, here we systematically investigate the cooperative effect in the wrapping of multiple adhesive NPs at the same and opposite membrane sides and demonstrate the importance of the magnitude and direction of the membrane bend in regulating curvature-mediated NP interactions. Effects of the NP size, size difference, initial distance, number, and strength of adhesion with the membrane on the wrapping cooperativity and wrapping states are analyzed. For NPs binding to the same membrane side, rich membrane wrapping and NP aggregation states are observed, and the curvature-mediated interactions could be either attractive or repulsive, depending on the initial NP distance and the competition between the membrane bending, NP binding and membrane protrusion. In sharp contrast, the interaction between two NPs binding to opposite membrane sides is always attractive and the cooperative wrapping of NPs is promoted, as the curved membrane regions induced by the NPs are shared in a manner that the NP-membrane contact is increased and the energy cost of membrane bending is reduced. Owing to the ubiquity and heterogeneity of membrane shaping proteins in biology, our results enrich the cutting-edge knowledge on the curvature-mediated interaction of NPs for better and profound understanding on high-order cooperative assemblies of NPs or proteins in numerous biological processes.

Surface nanobubbles have been presumed to lead to the experimental observation that liquid boiling often occurs at a much lower supersaturation than expected, yet no qualitative theory exists to explain how they participate in the process. Here, we report through a simple theoretical analysis on how the metastable nanobubbles nucleate the liquid-to-vapor transition by serving as an intermediate phase. The appearance of metastable nanobubbles inhibits the shrink of the bubble nucleus and changes bubble nucleation into a multistep process. We show three possible mechanisms for heterogeneous nucleation starting from metastable surface nanobubbles: nucleation from pinned nanobubbles, nucleation via nanobubble depinning, and nucleation through nanobubble coalescence, each predicting a significant reduction in a nucleation barrier. The occurrence of a specific nucleation pathway of bubble nucleation depends on the detailed geometry of local substrate roughness. These results give insight into how the appearance of surface nanobubbles changes the nucleation mechanisms of liquid boiling.

We respond to the comments raised by Rusanov et al. on the breakdown of contact angle match between small sized bubbles and droplets, as set out in our paper (Nanoscale, 2019, 11, 2823.). In this Reply, we clarify the rationale behind our conclusions and point out that Rusanov et al. failed to consider the difference between bubbles and droplets in their derivation.

Gas bubbles are ubiquitous in electrochemical processes, particularly in water electrolysis. Due to the development of gas-evolving electrocatalysis and energy conversion technology, a deep understanding of gas bubble behaviors at the electrode surface is highly desirable. In this work, by combining theoretical analysis and molecular simulations, we study the behaviors of a single nanobubble electrogenerated at a nanoelectrode. With the dynamic equilibrium model, the stability criteria for stationary surface nanobubbles are established. We show theoretically that a slight change in either the gas solubility or solute concentration results in various nanobubble dynamic states at a nanoelectrode: contact line pinning in aqueous and ethylene glycol solutions, oscillation of pinning states in dimethyl sulfoxide, and mobile nanobubbles in methanol. The above complex nanobubble behavior at the electrode/electrolyte interface is explained by the competition between gas influx into the nanobubble and outflux from the nanobubble.

By employing molecular dynamics simulations we investigate the fluctuation of surface nanobubbles immersed in liquid phase. Our simulation results indicate that in comparison with the surrounding liquid and nanobubble interior, the vapor-liquid or gas-liquid interface of nanobubbles always exhibits the largest compressibility, demonstrating the enhanced fluctuation for nanobubble interfaces. We also find that vapor surface nanobubbles and gas surface nanobubbles exhibit different fluctuation behaviors. For vapor nanobubbles that appear in overheated pure liquid, both density fluctuation and interface fluctuation are independent on the external pressure since the internal pressure remains constant at a given temperature. For gas nanobubbles that appear in gas supersaturated solution, the density fluctuation monotonously decreases with the increase of gas concentration, while the interface fluctuation shows a nonmonotonic variation. Departure from the intermediate gas concentration with the minimal interface fluctuation would enhance the fluctuation, which may finally lead to nanobubble destabilization. Finally, our simulation results indicate that the complicated interface fluctuation of surface nanobubbles comprises two different modes: interface deformation and interface oscillation, both of which display similar trends as that of the combined interface fluctuation.

Hydrophilic drugs can be delivered into lungs via nebulization for both local and systemic therapies. Once inhaled, ultrafine nanodroplets preferentially deposit in the alveolar region, where they first interact with the pulmonary surfactant (PS) layer, with nature of the interaction determining both efficiency of the pulmonary drug delivery and extent of the PS perturbation. Here, we demonstrate by molecular dynamics simulations the transport of nanodroplets across the PS layer being improved by lipid coating. In the absence of lipids, bare nanodroplets deposit at the PS layer to release drugs that can be directly translocated across the PS layer. The translocation is quicker under higher surface tensions but at the cost of opening pores that disrupt the ultrastructure of the PS layer. When the PS layer is compressed to lower surface tensions, the nanodroplet prompts collapse of the PS layer to induce severe PS perturbation. By coating the nanodroplet with lipids, the disturbance of the nanodroplet on the PS layer can be reduced. Moreover, the lipid-coated nanodroplet can be readily wrapped by the PS layer to form vesicular structures, which are expected to fuse with the cell membrane to release drugs into secondary organs. Properties of drug bioavailability, controlled drug release, and enzymatic tolerance in real systems could be improved by lipid coating on nanodroplets. Our results provide useful guidelines for the molecular design of nanodroplets as carriers for the pulmonary drug delivery.

The increasing risk of human exposure to emerging nanoparticles (NPs) has created a wide concern about their inhalation toxicity. Once NPs are inhaled, they get through the branching airway to deposit in the alveoli, where a thin pulmonary surfactant (PS) layer acts as the first barrier against them entering the deep lung. However, in terms of the inhalation toxicity of NPs, the mechanisms by which inhaled NPs interact with the PS layer and how the morphological change of NPs due to the PS layer interactions influences the subsequent fate of NPs are still elusive. By using molecular dynamics simulations, we investigate the interactions between graphene nanosheets (GNs) and the PS layer. It is found that when GNs suspend above or slowly penetrate the PS layer, PS molecules can spontaneously be extracted from the layer and made to form inverse micelles via cooperative molecular motion and rearrangement on the GN surfaces. We demonstrate that the PS layer tension and GN properties like size, oxidation ratio and curvature significantly affect the extraction dynamics. Notably, for curved GNs, only the concave surface can vigorously extract PS molecules, showing that the dispersive adhesion between GN and PS dominates the extracting and rearranging process. Our results propose new mechanisims for the experimental findings on the inhalation toxicity of graphene-family nanomaterials. Moreover, bearing in mind that the surface properties of GNs have been masked by adsorbed PS molecules, the newly formed structure may act like a corona that influences the biological identity of GNs. Therefore, anyone either evaluating inhalation toxicity or promoting biomedical applications of GNs should consider the first contact with PS at the air–water interface in alveoli.

Efficient carbon capture is an essential step in many energy-related processes. Here, we use molecular dynamics simulations and free energy analysis to investigate the inherent implication of the ZIF-8/glycol slurry based adsorption and absorption hybrid technique for carbon capture. Our results reveal that the formation of two-layer ordered hydrogen bond (HB) networks of glycol molecules on the ZIF-8 surface is the physical origin of the high efficiency of using ZIF-8/glycol slurry for carbon capture. It is found that the film composed of two-layer HB networks acts as a selective gatekeeper, allowing the penetration of CO2 molecules but efficiently blocking CH4. The interaction between the HB-forming solvent and ZIF-8 is the key to the formation of the semipermeable film, while the solute–solvent interaction is essential for film crossing. Finally, we discuss the basis for the design of highly efficient nanopore/slurry system for filtering and separation technologies. The uncovered mechanism for the hybr...

Lipid nanodisc, a model membrane platform originally synthesized for study of membrane proteins, has recently been used as the carrier to deliver amphiphilic drugs into target tumor cells. However, the central question of how cells interact with such emerging nanomaterials remains unclear and deserves our research for both improving the delivery efficiency and reducing the side effect. In this work, a binary lipid nanodisc is designed as the minimum model to investigate its interactions with plasma membranes by using the dissipative particle dynamics method. Three typical interaction pathways, including the membrane attachment with lipid domain exchange of nanodiscs, the partial membrane wrapping with nanodisc vesiculation, and the receptor-mediated endocytosis, are discovered. For the first pathway, the boundary normal lipids acting as ligands diffuse along the nanodisc rim to gather at the membrane interface, repelling the central bola lipids to reach a stable membrane attachment. If bola lipids are positioned at the periphery and act as ligands, they diffuse to form a large aggregate being wrapped by the membrane, leaving the normal lipids exposed on the membrane exterior by assembling into a vesicle. Finally, by setting both central normal lipids and boundary bola lipids as ligands, the receptor-mediated endocytosis occurs via both deformation and self-rotation of the nanodiscs. All above pathways for soft lipid nanodiscs are quite different from those for rigid nanoparticles, which may provide useful guidelines for design of soft lipid nanodiscs in widespread biomedical applications.