Interfacial Dynamics Research Articles

Solvation Environment and Interface Dynamics of Li2B12H12 and Li2B12F12 Electrolytes Uncovered by Theory and Operando Optical and FTIR Spectroelectrochemistry.

In this work, we evaluated two closo-borate salts (Li2B12H12 and Li2B12F12) in propylene carbonate from theoretical and experimental perspectives to understand how the coordination environment influences their spectroscopic and electrochemical properties. The coordination environments of the closo-borate salts were modeled via density functional theory (DFT) and molecular dynamics (MD). Vibrational spectra calculated from the predicted coordination environments are in agreement with experimentally measured steady-state FTIR data. This theoretical investigation also suggested that Li2B12F12 would possess a higher ionic conductivity than Li2B12H12, which was corroborated experimentally. Additionally, an electrochemical cell was designed and fabricated that enabled operando optical and FTIR spectroelectrochemical (OP-IR-SEC) measurements. This allowed for the simultaneous measurement of the relative changes of species at a lithium electrode-liquid electrolyte interface and the visualization of lithium plating at the electrode surface. This technique could provide new chemical insights and potentially link optical changes at the electrode-electrolyte interface to specific chemical species in similar electrochemical systems. The Li2B12F12 electrolyte was found to have a higher thermal stability, which may find utility in applications for batteries that are subject to high-temperature conditions.

Air/water interfacial properties and thin film drainage dynamics of compositionally diverse wheat flour water extracts

The role of water-extractable (WE) wheat flour constituents and their interactions in determining the stability of wheat-based foam-type foods remain largely unexplored. Additionally, the contribution of drainage dynamics of the thin liquid films (TLFs) between gas bubbles to food foam stabilization is often overlooked. We here investigated the air/water (A/W) interfacial, TLF drainage, and foaming properties of compositionally diverse wheat flour aqueous extracts. Such extracts were prepared and then either used as such or modified by dialyzing out (i) low molecular mass constituents or (ii) both low molecular mass constituents and enzymatically hydrolyzed carbohydrates. This approach resulted in extracts with gradually increasing protein contents and distinct carbohydrate compositions. Wheat extract constituents created highly elastic A/W interfaces, regardless of the type of extract modification, suggesting a significant contribution from WE wheat proteins. TLFs stabilized by wheat extracts from which low molecular mass constituents were removed had significantly greater stability. This was ascribed to an increased disjoining pressure caused by steric repulsive forces, which in turn were attributed to the interaction between high molecular mass arabinoxylan in the bulk and adsorbed proteins at the A/W interfaces. All extracts showed similarly good foaming properties, implying a dominant role for WE wheat proteins in determining foaming. The strongly elastic A/W interfaces formed by WE wheat proteins likely reduced liquid drainage to such extent that coalescence and disproportionation were largely delayed. The findings of this study could facilitate further investigations on the possibility of tuning protein-AX interactions toward improved foam stability.

Theoretical precipitation modeling and multidimensional characterization of sulfide inclusions in tellurium-containing steels

This study investigates the precipitation characteristics of sulfide inclusions during the solidification of alloy steels under the combined influence of sulfur (S), manganese (Mn), and tellurium (Te). A multidimensional characterization and comparison of sulfide inclusions in Te-containing steels with varying sulfur content and cooling conditions were performed using X-ray Micro-CT, Raman spectroscopy, and field emission scanning electron microscopy (FE-SEM). Both 2D and 3D analyses confirmed that increasing the S content in Te-containing steels leads to a higher overall number of sulfide inclusions. In particular, the rise in the proportion of small-sized inclusions was analyzed from the perspectives of interfacial dynamics and equilibrium thermodynamics. Regarding inclusion morphology, 2D characterization exhibited significant inaccuracies in assessing large inclusions in high-S, Te-containing steels, while X-ray Micro-CT proved advantageous for evaluating both the spatial distribution and morphology of inclusions. In addition, X-ray Micro-CT was used for the first time in this study to perform a non-destructive analysis of the layered MnS-MnTe structure, expanding the method's application in the metallurgical field. A predictive model based on inter-element activity interaction coefficients was employed to determine the first-order activity interaction coefficient of Te for Mn. Furthermore, a thermodynamic model for sulfide precipitation in Te-containing steels was developed. This study lays a theoretical foundation for better control of sulfide inclusions in future Te-containing specialty steels.

On the importance of species immiscibility in mixing-layer dynamics at supercritical pressures

The mixing dynamics of injected propellants is a key factor in determining the ignition performance and combustion-instability response of rocket engines, internal combustion engines, and gas turbines. A key source of uncertainty in the prediction of phase-exchange dynamics is the immiscibility of the injected propellants at supercritical pressure conditions, which induces liquid/vapor phase separation and surface-tension dynamics. While experimental observations indicate the presence of liquid/vapor interfacial structures, this interfacial dynamics is typically neglected in numerical analyses. To address this issue, the objective of the present study is to systematically evaluate the importance of species immiscibility on the phase-exchange dynamics of cryogenic LOX/GH2 mixing layers at typical rocket engine injection conditions. This is accomplished by comparing simulations of (i) a recently developed interface-capturing Regularized-Interface Method (RIM) formulation, and (ii) the commonly employed Diffuse-Interface Method (DIM) formulation. Analysis shows that the interfacial dynamics significantly impact the atomization and mixing of the propellants in the near-injector region, which is not captured by the DIM formulation. The findings of this study extend to other immiscible injection systems, such as LOX/kerosene and hydrocarbon-fuel/air, thereby highlighting the importance of resolving species immiscibility in simulating high-pressure combustion engines.

Implementation of phosphonium salt for high-performance supercapacitors from room to ultra-low temperature conditions

Conventional supercapacitors encounter limitations in operating voltage and performance at low temperatures due to poor ionic conductivity and diminished interfacial dynamics in electrolytes. In this study, we synthesized the phosphonium salt 5-phosphinaspiro[4.4] nonane tetrafluoroborate (PSNBF4) for the first time. We extensively characterized the physical and electrochemical properties of PSNBF4 in acetonitrile (AN) and propionitrile (PN) as electrolytes, assessing their performance in supercapacitors at room temperature and − 40 °C. The results demonstrate PSNBF4 electrolytes exhibit high solubility, outstanding ionic conductivity (1 M PSNBF4/AN: 49.8 mS cm−1; 1 M PSNBF4/PN: 27.5 mS cm−1), and high electrochemical stability, contributing to good capacitance retention after 500 h of floating tests at 25 °C. Supercapacitors using PSNBF4/AN retained 78 % of their capacitance at 3.1 V, whereas those with PSNBF4/PN maintained 68 % at 3.2 V. Impressively, these supercapacitors performed exceptionally well at −40 °C, displaying excellent cycle stability and high capacitance retention at elevated voltages. Supercapacitors with PSNBF4/AN retain 96.6 % of their capacitance at 3.2 V, while PSNBF4/PN retained 93.4 % of their capacitance at 3.4 V after floating for 500 h. These results demonstrate PSNBF4-based supercapacitors can operate effectively at high voltages in both room and extremely low temperatures, addressing a significant challenge in commercial supercapacitor applications.

Deforming Ice with Drops.

A uniform solidification front undergoes nontrivial deformations when encountering an insoluble dispersed particle in a melt. For solid particles, the overall deformation characteristics are primarily dictated by heat transfer between the particle and the surrounding, remaining unaffected by the rate of approach of the solidification front. In this Letter we show that, conversely, when interacting with a droplet or a bubble, the deformation behavior exhibits entirely different and unexpected behavior. It arises from an interfacial dynamics which is specific to particles with free interfaces, namely, thermal Marangoni forces. Our Letter employs a combination of experiments, theory, and numerical simulations to investigate the interaction between the droplet and the freezing front and unveils its surprising behavior. In particular, we quantitatively understand the dependence of the front deformation Δ on the front propagation velocity, set by the strength of the applied thermal gradient, which, for larger front velocities (larger applied thermal gradients), can even revert from attraction (Δ<0) to repulsion (Δ>0).

An Impulse Ghost Fluid Method for Simulating Two-Phase Flows

This paper introduces a two-phase interfacial fluid model based on the impulse variable to capture complex vorticity-interface interactions. Our key idea is to leverage bidirectional flow map theory to enhance the transport accuracy of both vorticity and interfaces simultaneously and address their coupling within a unified Eulerian framework. At the heart of our framework is an impulse ghost fluid method to solve the two-phase incompressible fluid characterized by its interfacial dynamics. To deal with the history-dependent jump of gauge variables across a dynamic interface, we develop a novel path integral formula empowered by spatiotemporal buffers to convert the history-dependent jump condition into a geometry-dependent jump condition when projecting impulse to velocity. We demonstrate the efficacy of our approach in simulating and visualizing several interface-vorticity interaction problems with cross-phase vortical evolution, including interfacial whirlpool, vortex ring reflection, and leapfrogging bubble rings.

Halogen Radical‐Activated Perovskite‐Substrate Buried Heterointerface for Achieving Hole Transport Layer‐Free Tin‐Based Solar Cells with Efficiencies Surpassing 14%

Sn‐based perovskites have emerged as one of the most promising environmentally‐friendly photovoltaic materials. Nonetheless, the low‐cost production and stable operation of Sn‐based perovskite solar cells (PSCs) are still limited by the costly hole transport layer (HTL) and the under‐optimized interfacial carrier dynamics. Here, we innovatively developed a halogen radical chemical bridging strategy that enabled to remove the HTL and optimize the perovskite‐substrate heterointerface for constructing high‐performance, simplified Sn‐based PSCs. The modification of ITO electrode by highly active chlorine radicals could effectively mitigate the surface oxygen vacancies, alter the chemical constitutions, and favorably down‐shifted the work function of ITO surface to be close to the valence band of perovskites. As a result, the interfacial energy barrier was reduced by 0.20 eV and the carrier dynamics were optimized at the ITO/perovskite heterointerface. Encouragingly, the efficiency of HTL‐free Sn‐based PSCs was enhanced from 6.79% to 14.20%, representing the record performance for the Sn perovskite photovoltaics in the absence of HTL. Notably, the target device exhibited enhanced stability for 2000 h. The Cl‐RCB strategy is also versatile to construct Pb‐based and mixed Sn‐Pb HTL‐free PSCs, achieving efficiencies of 22.27% and 21.13%, respectively, all representing the advanced device performances for the carrier transport layer‐free PSCs.

Halogen Radical-Activated Perovskite-Substrate Buried Heterointerface for Achieving Hole Transport Layer-Free Tin-Based Solar Cells with Efficiencies Surpassing 14 .

Sn-based perovskites have emerged as one of the most promising environmentally-friendly photovoltaic materials owing to their low toxicity and exceptional optoelectronic properties. Nonetheless, the low-cost production and stable operation of Sn-based perovskite solar cells (PSCs) are still largely limited by the costly hole transport materials and the under-optimized interfaces between hole transport layer (HTL) and Sn perovskite layer. Here, we innovatively developed a chlorine radical chemical bridging (Cl-RCB) strategy that enabled to remove the HTL and optimize the indium tin oxide (ITO)/perovskite heterointerface for constructing high-performance Sn-based PSCs with simplified structures. The key is to modify the commercially-purchased ITO electrode with highly active chlorine radicals that could effectively mitigate the surface oxygen vacancies, alter the chemical constitutions, and favorably down-shifted the work function of ITO surface to be close to the valence band of perovskites. As a result, the interfacial energy barrier has been largely reduced by 0.20 eV and the interfacial carrier dynamics have been optimized at the ITO/perovskite heterointerface. Encouragingly, the efficiency of HTL-free Sn-based PSCs has been enhanced from 6.79 % to 14.20 %, which is on par with the state-of-the-art conventional HTL-containing counterparts (normally >14 % efficiency) and representing the record performance for the Sn perovskite photovoltaics in the absence of HTL. Notably, the target device exhibited enhanced stability for up to 2000 h. The Cl-RCB strategy is also versatile to be used in Pb-based and mixed Sn-Pb HTL-free PSCs, achieving efficiencies of 22.27 % and 21.13 %, respectively, all representing the advanced device performances for the carrier transport layer-free PSCs with simplified device architectures.

Spatially Localized Visual Perception Estimation by Means of Prosthetic Vision Simulation.

Retinal prosthetic devices aim to repair some vision in visually impaired patients by electrically stimulating neural cells in the visual system. Although there have been several notable advancements in the creation of electrically stimulated small dot-like perceptions, a deeper comprehension of the physical properties of phosphenes is still necessary. This study analyzes the influence of two independent electrode array topologies to achieve single-localized stimulation while the retina is electrically stimulated: a two-dimensional (2D) hexagon-shaped array reported in clinical studies and a patented three-dimensional (3D) linear electrode carrier. For both, cell stimulation is verified in COMSOL Multiphysics by developing a lifelike 3D computational model that includes the relevant retinal interface elements and dynamics of the voltage-gated ionic channels. The evoked percepts previously described in clinical studies using the 2D array are strongly associated with our simulation-based findings, allowing for the development of analytical models of the evoked percepts. Moreover, our findings identify differences between visual sensations induced by the arrays. The 2D array showed drawbacks during stimulation; similarly, the state-of-the-art 2D visual prostheses provide only dot-like visual sensations in close proximity to the electrode. The 3D design could offer a technique for improving cell selectivity because it requires low-intensity threshold activation which results in volumes of stimulation similar to the volume surrounded by a solitary RGC. Our research establishes a proof-of-concept technique for determining the utility of the 3D electrode array for selectively activating individual RGCs at the highest density via small-sized electrodes while maintaining electrochemical safety.

A consistent diffuse-interface model for two-phase flow problems with rapid evaporation

We present accurate and mathematically consistent formulations of a diffuse-interface model for two-phase flow problems involving rapid evaporation. The model addresses challenges including discontinuities in the density field by several orders of magnitude, leading to high velocity and pressure jumps across the liquid–vapor interface, along with dynamically changing interface topologies. To this end, we integrate an incompressible Navier–Stokes solver combined with a conservative level-set formulation and a regularized, i.e., diffuse, representation of discontinuities into a matrix-free adaptive finite element framework. The achievements are three-fold: First, we propose mathematically consistent definitions for the level-set transport velocity in the diffuse interface region by extrapolating the velocity from the liquid or gas phase. They exhibit superior prediction accuracy for the evaporated mass and the resulting interface dynamics compared to a local velocity evaluation, especially for strongly curved interfaces.Second, we show that accurate prediction of the evaporation-induced pressure jump requires a consistent, namely a reciprocal, density interpolation across the interface, which satisfies local mass conservation. Third, the combination of diffuse interface models for evaporation with standard Stokes-type constitutive relations for viscous flows leads to significant pressure artifacts in the diffuse interface region. To mitigate these, we propose to introduce a correction term for such constitutive model types. Through selected analytical and numerical examples, the aforementioned properties are validated. The presented model promises new insights in simulation-based prediction of melt–vapor interactions in thermal multiphase flows such as in laser-based powder bed fusion of metals.

Theory of capillary tension and interfacial dynamics of motility-induced phases

Theory of capillary tension and interfacial dynamics of motility-induced phases

Interface dynamics in electroosmotic flow systems with non-Newtonian fluid frontiers

Abstract Microfluidic applications involving liquid manipulation, selective membranes, and energy harvesting strongly em-phasize the importance of the electrokinetic phenomenon, which is widely used at multiple fluid and electrochemi-cal interfaces. However, critical scientific issues that address multifield coupling and multiscale physics have not been well addressed in non-Newtonian fluids. In this paper, electrical field–fluid flow–ion transport coupling is numerically implemented in two mainstream problems, i.e., induced electroconvection phenomena at ion-selective interfaces and induced charge electroosmosis in polarized cylinders. The effects of different non-Newtonian rheo-logical properties, which are absent in Newtonian fluids, on the interfacial dynamics, instability and ion transport are examined. The results reveal that the non-Newtonian rheology significantly modulates the statistical data and interfacial phenomena. Generalized power-law fluids alter velocity and interfacial charge profiles, with shear thin-ning enhancing ion transport to lower overlimiting current thresholds and shear thickening broadening the limiting current region (with hindered ion transport). In Boger-type Oldroyd-B fluids, the addition of polymer decreases the velocity amplitude and increases the interface resistance. At low voltages, polymer viscoelasticity minimally affects the ohmic and limiting regions, but under convection-dominated flow, different rheological parameters, such as the viscosity ratio, Weissenberg number, anisotropic parameter, and electrohydrodynamic coupling con-stants, enable controllable regulation of ion transport behavior across a wide range. Finally, this paper states that modulated electroosmosis by complex charged polymers is the future cutting edge. The relevant results supple-ment the non-Newtonian physics of electrokinetic systems and provide guidance for the design and operation of microfluidic devices.

Spatio-temporal reconstruction of droplet impingement dynamics by means of color-coded glare points and deep learning

Abstract The present work introduces a deep learning approach for the three-dimensional reconstruction of the spatio-temporal dynamics of the gas–liquid interface on the basis of monocular images obtained via optical measurement techniques. The method is tested and evaluated at the example of liquid droplets impacting on structured solid substrates. The droplet dynamics are captured through high-speed imaging in an extended shadowgraphy setup with additional glare points from lateral light sources that encode further three-dimensional information of the gas–liquid interface in the images. A neural network is trained for the physically correct reconstruction of the droplet dynamics on a labeled dataset generated by synthetic image rendering on the basis of gas–liquid interface shapes obtained from direct numerical simulation. The employment of synthetic image rendering allows for the efficient generation of training data and circumvents the introduction of errors resulting from the inherent discrepancy of the droplet shapes between experiment and simulation. The accurate reconstruction of the three-dimensional shape of the gas–liquid interface during droplet impingement on the basis of images obtained in the experiment demonstrates the practicality of the presented approach based on neural networks and synthetic training data generation. The introduction of glare points from lateral light sources in the experiments is shown to improve the reconstruction accuracy, which indicates that the neural network learns to leverage the additional three-dimensional information encoded in the images for a more accurate depth estimation. By the successful reconstruction of obscured areas in the input images, it is demonstrated that the neural network has the capability to learn a physically correct interpolation of missing data from the numerical simulation. Furthermore, the physically reasonable reconstruction of unknown gas–liquid interface shapes for drop impact regimes that were not contained in the training dataset indicates that the neural network learned a versatile model of the involved two-phase flow phenomena during droplet impingement.

Unveiling Contact-Electrification Effect on Interfacial Water Oscillation.

Water is crucial for various physicochemical processes at the liquid-solid interfaces. In particular, the interfacial water, mediating the electric field and solvation effect along with the solid, corporately determine the electrochemical properties. Understanding the interaction between solid properties and the interface water holds significant importance in interfacial dynamics. However, the impact of alterations in the charged state of solid surfaces induced by contact electrification on interfacial water remains unknown. Here, the evolution of atomic-level resolution maps of hydration layers are reported on charged surfaces using 3D atomic force microscopy (3D-AFM). These findings demonstrate that electrostatic interactions can reinforce, distort, or collapse the characteristic structure of hydration layers. More importantly, these interactions exhibit interlayer differences and sample specificity in hydration layer structures of different substrates. In addition, similar oscillations of the hydration layer are observed at the electrochemical interface under different voltage biases. This suggests that contact-electrification has the potential to serve as a novel method for manipulating and regulating chemical reactions at the interface.

Fermi level regulation of single-walled carbon nanotubes by metal chloride doping for enhanced NO2 sensing performance

Pristine single-walled carbon nanotubes (SWCNTs) typically exhibit limited sensitivity due to the low charge transfer dynamics between nanotubes and gas molecules. Among various enhancement methods, the Fermi level regulation proves to be effective in promoting the charge transfer between SWCNTs and gas molecules, consequently improving the sensing performance. Herein, we firstly report a non-destructive method to regulate the Fermi level of SWCNTs through doping metal chlorides, and the interfacial charge transfer between SWCNTs and different metal chlorides has been well investigated by combining Raman shift with X-ray photoelectron spectroscopy. Experimental results reveal that the interfacial charge transfer dynamics determine the sensing properties of SWCNTs doped with chlorides. The as-fabricated FeCl3-doped SWCNT sensors exhibit a high response of 196.9 % in response to 100 ppb NO2 gas with excellent selectivity. The Kelvin probe force microscope (KPFM) results directly prove the doping effect of metal chlorides due to the shift down of Fermi level of SWCNTs after doping FeCl3. Our work not only proposes a novel method to controllably regulate the Fermi level of SWCNTs but also provides a guidance for high-performance SWCNT-based sensing devices.

Investigation of surfactant-laden bubble migration dynamics in self-rewetting fluids using lattice Boltzmann method

Self-rewetting fluids (SRFs), such as aqueous solutions of long-chain alcohols, show anomalous nonlinear (quadratic) variations of surface tension with temperature involving a positive gradient in certain ranges, leading to different thermocapillary convection compared to normal fluids (NFs). They have recently been used for enhancing thermal transport, especially in microfluidics and microgravity applications. Moreover, surface-active materials or surfactants can significantly alter interfacial dynamics by their adsorption on fluid interfaces. The coupled effects of temperature- and surfactant-induced Marangoni stresses, which arise due to surface tension gradients, on migration bubbles in SRFs remain unexplored. We use a robust lattice Boltzmann method based on central moments to simulate the two-fluid motions, capture interfaces, and compute the transport of energy and surfactant concentration fields, and systematically study the surfactant-laden bubble dynamics in SRFs. When compared to motion of bubbles in NFs, in which they continuously migrate without a stationary behavior, our results show that they exhibit dramatically different characteristics in SRFs in many different ways. Not only is the bubble motion directed toward the minimum temperature location in SRFs, but, more importantly, the bubble attains an equilibrium position. In the absence of surfactants, such an equilibrium position arises at the minimum reference temperature occurring at the center of the domain. The addition of surfactants moves the equilibrium location further upstream, which is controlled by the magnitude of the Gibbs elasticity parameter that determines the magnitude of the surface tension variation with surfactant concentration. The parabolic dependence of surface tension in SRF is parameterized by a quadratic sensitivity coefficient, which modulates this behavior. The lower this quantity, the greater is the role of surfactants modifying the equilibrium position of the bubble in SRF. Furthermore, the streamwise gradient in the surfactant concentration field influences the transient characteristics in approaching the terminal state of the bubble. These findings provide new means to potentially manipulate the bubble dynamics, and especially to tune its equilibrium states, in microchannels and other applications by exploiting the interplay between surfactants and SRFs.

Insight into interfacial dynamics of photogenerated carriers in Cs3Bi2I9/Au heterostructure nanocomposites for high-sensitivity broadband photodetection with negative photoconductivity

The negative photoconductivity (NPC) effect is becoming an increasingly significant factor in the development of next-generation optoelectronics. However, research in the field of NPC-dominated optoelectronics remains in its infancy and frequently encounters challenges related to fabrication complexity, slow photoresponse speed, instability, and a limited spectral response range. Herein, a Cs3Bi2I9/Au heterostructure nanocomposite was prepared via a simple self-assembly process utilizing electrostatic interactions with Au nanoparticles (NPs) and lead-free Cs3Bi2I9 nanoplates. The Cs3Bi2I9/Au nanocomposite-based photodetectors (PDs) demonstrate a broadband photoresponse (405–1550 nm), enhanced rise/fall times (27.2/40.0 µs), and reduced noise density (4.7 × 10−13 A/Hz1/2 at 1 Hz). In contrast to the positive photoconductivity (PPC) effect observed in colloidally synthesized Cs3Bi2I9 nanoplate-based PDs, the NPC can be attributed to the decrease in photocurrent under light illumination during the processes of recombination and trapping of photogenerated carriers induced by the incorporation of Au NPs. These findings are expected to provide valuable insights into achieving high-performance NPC-dominated PDs by regulating the dynamics of photogenerated carriers in perovskite heterostructures.

On the transition between two-phase and single-phase interface dynamics in ammonia sprays

This study explores the application of the density gradient theory to assess the validity of the two-phase spray atomization theory in multi-component ammonia sprays under conditions relevant to practical applications. The research focuses on analyzing the liquid–vapor interface structure at thermodynamic equilibrium. The most recent Helmholtz energy equation of state was employed to compute density profiles for ammonia and the surrounding nitrogen gas. The study investigates species distribution at equilibrium by examining minimal Helmholtz free energy states and evaluates critical parameters, such as interface thickness. The Knudsen number was also calculated as a temperature function to characterize the spray regime. The findings indicate that when the reduced temperature exceeds 0.95, a diffuse interface forms in ammonia-nitrogen systems, supporting using phase-field models for simulating ammonia injection in practical scenarios.

Interplay of pore geometry and wettability in immiscible displacement dynamics and entry capillary pressure

Recent studies highlight the significant role of pore geometry and wettability in determining fluid–fluid interface dynamics in two-phase flow in porous media. However, current entry capillary pressure equations, rooted in the Young–Laplace equation, consider only cross-sectional details and apply wettability data measured on flat surfaces to complex three-dimensional (3D) pore structures, overlooking the coupled effect of contact angle and pore morphologies along the flow direction. This study employs the volume-of-fluid method to investigate the following: (a) How do combined effects of pore geometry and wettability control capillary pressure change, displacement efficiency, and residual saturations? (b) Can continuous two-phase flow be achieved at the pore scale? Through direct numerical simulations in constricted idealized-geometry capillary tubes and real pore structures, we vary the contact angle to characterize its impact on fluid–fluid interface morphology, entry capillary pressure (pce), and displacement efficiency. Our results show that during the drainage, pce temporarily decreases/turns negative under intermediate wettability conditions due to forced curvature rearrangement/reversal in the converging section. Local orientation angles along the flow direction are important in controlling the interface morphology and pce evolution. Moreover, intermediate contact angles enhance displacement efficiency due to curvature reversal, while insufficient corner flow during imbibition causes pore snap-off of the receding fluid, leading to higher residual saturation. The results challenge conventional methods in predicting entry capillary pressure, highlighting the need for incorporating 3D geometry in predictive models. Eventually, the insights underscore the importance of considering corner flow in controlling displacement efficiency within constricted geometries in pore network modelling studies.