Diffusion Permeability Research Articles

Diffusion and Diffusive Permeability of an Indian Coal to Helium, Methane, and CO2

Diffusion and Diffusive Permeability of an Indian Coal to Helium, Methane, and CO₂

Pore-Scale Simulation of Deep Shale Gas Flow Considering the Dual-Site Langmuir Adsorption Model Based on the Pore Network Model.

As a key resource in the oil and gas sector, shale gas development profoundly influences the advancement of the global energy industry. Deep shale gas reservoirs, typically found at depths exceeding 3500 m, represent a significant portion of total shale gas reserves. Currently, pore network models primarily simulate middle and shallow shale gas, insufficiently addressing the unique challenges posed by high-temperature and high-pressure conditions in deep shale gas formations. There is an urgent need to explore the microscale flow dynamics of deep shale gas. In this work, we use the pore network model to simulate the flow dynamics of deep shale gas, particularly under nanoconfinement conditions. The simulation integrates adsorption, slip flow, Knudsen diffusion, and bulk flow phenomena. Utilizing the dual-site Langmuir adsorption model tailored for high-temperature and high-pressure conditions enhances the accuracy of gas conductivity calculations for the adsorbed phase, thereby reflecting the specific characteristics of deep shale gas reservoirs. Moreover, this research investigates the flow characteristics of deep shale gas under varying sensitivity parameters, such as water saturation, temperature, and pressure. It explores methane flow dynamics, focusing on effective diffusion coefficients and permeability. The modified approach to calculating adsorption phase conductivity using the dual-site Langmuir adsorption model accurately captures the adsorption behaviors and characteristics of deep shale gas reservoirs.

Impact of bacterial outer membrane and general porins on cyanide diffusion and biodegradation kinetics

The present study focuses on the analysis of the diffusion process of various cyanide compounds through general porins and outer membranes of gram-negative bacteria. We demonstrate the impact of the compound-to-porin radius ratio, the charge of cyanide ion, the Donnan potential, the intrinsic porin potential, the number and length of general porins, the fraction of open channels, and the size of bacteria on the effective diffusion coefficients and permeability coefficients of cyanide compounds. Moreover, we report, for the first time, the procedure for comparison of the rate of cyanide diffusion across the outer membrane with the rate of cyanide biodegradation that allows establishing the conditions for which the biodegradation is a diffusion-limited process or the diffusion is a significantly faster process than biodegradation. We apply this procedure to several experimental studies and predict the range of extracellular cyanide concentrations for which diffusion is a significantly faster process than biodegradation. We also demonstrate how these results affect the theoretical view of the cyanide biodegradation kinetics.

Efficient Bio-Based Insulation Panels Produced from Eucalyptus Bark Waste

Traditional thermal insulation panels consume large amounts of energy during production and emits pollutants into the environment. To mitigate this impact, the development of bio-based materials is an attractive alternative. In this context, the characteristics of the Eucalyptus fiber bark (EGFB) make it a candidate for insulation applications. However, more knowledge about the manufacturing process and in-service performance is needed. The present study characterized the properties that determine the in-service behavior of the EGFB insulation panel. The assessment involved two different manufacturing processes. The results indicated that the hot plates and the saturated steam injection manufacturing system can produce panels with similar target and bulk density. The thermal conductivity fluctuated between 0.064 and 0.077 W/m·K, which indicated good insulation, and the values obtained for thermal diffusivity (0.10–0.37 m mm2/s) and water vapor permeability (0.032–0.055 m kg/GN s) are comparable with other commercially available panels. To guarantee a good in-service performance, the panels need to be treated with flame retardant and antifungal additive. The good performance of the panel is relevant because bio-based Eucalyptus bark panels generate less CO2 eq and require less energy consumption compared to traditional alternatives, contributing to the sustainability of the forestry and the construction industry.

Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials.

In the field of nanoconfined fluids, there are striking examples of deformation/transport coupling in which mechanical solicitation of the confining solid and dynamics of the confined fluid impact each other. While this intriguing behavior can be harnessed for applications (e.g., energy storage, phase separation, catalysis), the underlying mechanisms remain to be understood. Here, using molecular simulations, we investigate fluid flow in deformable nanoporous materials subjected to external mechanical stresses. We show that the pore mechanical properties significantly affect fluid flow as they lead to significant pore deformations and different fluid organization at the solid surface. Despite such mechanical effects, we show that the fluid thermodynamic properties (i.e., adsorption) can be linked consistently to Darcy's law for the permeability by invoking a pore size definition based on the concept of Gibbs' dividing surface. In particular, regardless of the solid stiffness and applied external stress, all data can be rationalized by accounting for the fluid viscosity and slippage at the solid surface (independently of a specific pore size definition). Using such a formalism, we establish that the intimate relation─derived using the linear response theory─between collective diffusivity and hydraulic permeability remains valid. This allows linking consistently microscopic dynamics experiments and macroscopic permeability experiments on fluid flow in deformable nanoporous materials.

Essential oils loaded carboxymethylated Cassia fistula gum-based novel hydrogel films for wound healing

Carboxymethylated Cassia fistula gum (CCFG) and citric acid (CA) based wound healing film, (CCFG-CA) was developed using the solvent casting method. Glycerol was added as a plasticizing agent. The synthesized Carboxymethylated Cassia fistula gum cross-linked citric acid based hydrogel film (CCFG-CA) was evaluated morphologically, thermally, and structurally using FESEM, TGA, XRD and FTIR. Three essential oils (EO), rosemary (Rosmarinus officinalis), turmeric (Curcuma longa) and thuja (Thuja occidentalis L), known for antimicrobial and antioxidant activities, were loaded into the CCFG-CA film to develop essential oils loaded carboxymethylated Cassia fistula gum cross-linked citric acid based hydrogel film (CCFG-CA-EO). In vitro studies (MTT assay, disk diffusion assay, permeability tests and DPPH assay) confirm the biocompatibility, anti-oxidant and anti-microbial properties of the CCFG-CA-EO film. In vivo (wound healing studies on wistar rats and their histology) shows 99 % of wound healing and re-epithelialization in 14 days. Degradability (within 15 days), protein adsorption (12.05 μg/mL) and contact angle determination (69.43°ׄׄ ± 0.48) tests confirmed the potential of CCFG-CA-EO as an effective wound-healing material.

Effect of Various Carbon Electrodes on MIP-Based Sensing Proteins Using Poly(Scopoletin): A Case Study of Ferritin.

Sensitivity in the sub-nanomolar concentration region is required to determine important protein biomarkers, e.g., ferritin. As a prerequisite for high sensitivity, in this paper, the affinity of the functional monomer to the macromolecular target ferritin in solution was compared with the value for the respective molecularly imprinted polymer (MIP)-based electrodes, and the influence of various surface modifications of the electrode was investigated. The analytical performance of ferritin sensing was investigated using three different carbon electrodes (screen-printed carbon electrodes, single-walled-carbon-nanotube-modified screen-printed carbon electrodes, and glassy carbon electrodes) covered with a scopoletin-based MIP layer. Regardless of the electrode type, the template molecule ferritin was mixed with the functional monomer scopoletin, and electropolymerization was conducted using multistep amperometry. All stages of MIP preparation were followed by evaluating the diffusional permeability of the redox marker ferricyanide/ferrocyanide through the polymer layer by differential pulse voltammetry. The best results were obtained with glassy carbon electrodes. The MIP sensor responded up to 0.5 µM linearly with a Kd of 0.30 µM. Similar results were also obtained in solution upon the interaction of scopoletin and ferritin using fluorescence spectroscopy, resulting in the quenching of the scopoletin signal, with a calculated Kd of 0.81 µM. Moreover, the binding of 1 µM ferritin led to 49.6% suppression, whereas human serum albumin caused 8.6% suppression.

Effect of Ion-Exchanger Monoporosity in the Kinetics of Oxygen Sorption by Silver-Containing Nanocomposites

The results of a study of the kinetics of oxygen sorption from water by silver-containing nanocomposites synthesized on the base of macroporous ion exchangers with different pore sizes are presented. In the case of the Lewatit K 2620 ion exchanger, the pore size was fixed (41 nm), and for KU-23, it varied in the range from 10 to 100 nm. The nanocomposite materials Ag0⸱KU-23 and Ag0⸱Lewatit K 2620 were prepared by chemical precipitation. Using the different physicochemical methods, it was found that due to the monoporosity of the ion exchanger, the average size of the silver particles in the Ag0⸱Lewatit K 2620 nanocomposite is smaller than for KU-23. This effect contributes to the intensification of oxygen absorption and is proved by the results of studying the rate and degree of oxygen sorption by nanocomposites in the entire studied range of their capacity on metal. On the other hand, the polyporosity of the KU-23 ion exchanger, due to its better diffusion permeability, contributes to the more uniform distribution of silver over the volume of nanocomposite grains and ensures the steady state of the sorption process. Based on the presented experimental results, the synthesized silver-containing nanocomposites can be recommended as multifunctional materials with bactericidal action and catalytic effect for different industrial applications, including the deep removal of dissolved oxygen in the production of ultrapure water for energetics and microelectronics.

The roles of different migration mechanisms in the transport of H2O–CH4 gas mixture in shales

Studying the roles of different migration mechanisms in shale matrix gas transport is beneficial for shale gas extraction and CO2 sequestration. The roles of different transport mechanisms in shale H2O–CH4 gas mixture transport were investigated considering their contributions to fluid flux. A permeability model coupling multiple gas migration mechanisms was developed by combining the pore network-related effective medium approximation, which was validated using process data from simultaneous H2O–CH4 transport in shales. The results showed that the gas transport mechanisms dominating methane and water vapor migration in shale differed. Slip flow and Knudsen diffusion contributed approximately 99% to methane migration. Water vapor surface diffusion as well as slip flow and Knudsen diffusion primarily contributed to the water vapor permeability before and after a time point, respectively. Water vapor and methane permeability generally decreased with time. The equilibrium water vapor and methane permeabilities ranged from 2.7699×10−22–12.312×10−22 m2 and 0.2640×10−21–4.9036×10−21 m2, respectively. The methane surface diffusion permeability increased slowly with time before approaching methane monolayer adsorption (before ∼100 s). An increase in relative humidity (approximately 300–3600 s) can promote the transport of water vapor. Water vapor and methane adsorption, especially the condensation of adsorbed water, could largely explain the decrease in shale gas permeability.

Enhancing sludge hot-pressing drying by sawdust: Sensitivity analysis of heat and mass transfer physical properties of sludge, process performance, and kinetics

Hot-pressing drying shows promise in sludge treatment. Optimization often focuses on temperature and external load. However, the impact is restricted by sludge inherent properties, which can be changed by sludge conditioning. Due to coupling effects, altering individual sludge properties is difficult. Key sludge properties that significantly affect heat and mass transfer remain unclear, hampering identification of specific conditioning techniques. To address this gap, the effects of sludge specific heat, thermal conductivity, water activity, moisture diffusivity, and moisture permeability on drying performance were explored using sensitivity analysis. Sawdust conditioning and kinetics were employed to improve drying performance, validate sensitivity analysis findings, and elucidate drying mechanisms. Sensitivity analysis revealed that liquid water permeability significantly positively influenced drying performance by enhancing liquid water convection. Sawdust conditioning and kinetics demonstrated that adding 20 % sawdust increased drying flux from 31 to 62 kgwater·m⁻²·h⁻¹. The drying process included warm-up and constant rate, the first falling rate, and the second falling rate periods. Enhanced moisture transfer was dominated by breakthrough of interfacial gas film, transformation from liquid water diffusion to convection, and facilitated water vapor diffusion, respectively. Hence, this study provided novel insights, strategies, and direction of guidance for revealing sludge drying mechanisms and improving drying performance.

Application and Research of Multi-Scale Dynamic Diffusion Permeability Model in Different Coal Ranks

The spatial scale of coal mining and rock layer control is distributed between 10-10 and 107, spanning 17 orders of magnitude. There are multi-scale pore cracks from millimeter to micro and nanometers in the coal, and the pore size can reach one million times, which makes the coal permeability also show a multi-scale characteristics of millions and time. For the permeability of the coal seam, it is necessary to test and analyze the distribution of micro and nano pores and cracks in the coal [1]. CBM mining is accompanied by the dynamic change of adsorption pressure in coal and the complex deformation of multi-scale heterogeneous structure of coal, and the multi-scale deformation feature of pore fissure structure plays an important role in the transport of methane [2]. However, existing studies focus on treating coal as a homogeneous isotropic medium, without considering the influence of coal multiscale pore structure on permeability. The variation of heterogeneous degree of coal structure with structural scale and its influence on dynamic diffusion and permeability are rarely reported. Li Zhiqiang et al. [3] conducted an experimental-model-mechanism study of CBM gas micro-nano series multi-scale dynamic diffusion permeability. On this basis, the dynamic diffusion and permeability of different coal scales.

A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures.

We present a new method for introducing stable nonequilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier reverse nonequilibrium molecular dynamics (RNEMD) methods, which use kinetic energy scaling moves to create temperature or velocity gradients. In the new scaled particle flux (SPF-RNEMD) algorithm, energies and forces are computed simultaneously for a molecule existing in two nonadjacent regions of a simulation box, and the system evolves under a linear combination of these interactions. A continuously increasing particle scaling variable is responsible for the migration of the molecule between the regions as the simulation progresses, allowing for simulations under an applied particle flux. To test the method, we investigate diffusivity in mixtures of identical but distinguishable particles and in a simple mixture of multiple Lennard-Jones particles. The resulting concentration gradients provide Fick diffusion constants for mixtures. We also discuss using the new method to obtain coupled transport properties using simultaneous particle and thermal fluxes to compute the temperature dependence of the diffusion coefficient and activation energies for diffusion from a single simulation. Lastly, we demonstrate the use of this new method in interfacial systems by computing the diffusive permeability of a molecular fluid moving through a nanoporous graphene membrane.

Mathematical modeling of the transport characteristics of a PVDF-based cation-exchange membrane with low water content

New effective ion-exchange membranes are needed for a variety of applications, with a particularly pressing need for membranes used in fuel cells and membrane water electrolysis. PVDF-based membranes are promising for these and other applications. Two samples of such membranes with a low water content are studied. The interest in the behavior of these samples is that with an increase in the bathing NaCl solution concentration, the diffusion permeability decreases, whereas usually it increases along with increasing membrane conductivity. The hypothesis is that with increasing concentration, the water content decreases even more, which leads to a narrowing of the intercluster ion-conducting channels and a reduction in the effective mobility of coions, since the latter have to go around narrowed sections of channels. To simulate the concentration dependence of conductivity, diffusion permeability and transport numbers for the two above samples, the microheterogeneous model is extended to describe the loss of water with increasing external concentration and take into account the decrease of coion percolation through the membrane. The results of simulation are compared with the experimental data.

Theoretical study on hydrogen permeation and fault slip of γ-Ni/γ'-Ni3Al interface with alloying elements (Zr, Nb, Ru, Re, and Hf)

In order to elucidate the role of hydrogen behavior at γ-Ni/γ'-Ni3Al interface with alloying elements, we performed comprehensive research of the permeation and slip properties by using DFT calculations. The result figures out that the alloying elements (Zr, Nb, Ru, Re, and Hf) tends to occupy corner-point sites in γ-Ni phase, while Re has the lowest substitution formation energy. The octahedron interstitial site is the favorable position for hydrogen adsorption due to its lower solution energy compared to the tetrahedron site. The diffusion energy barrier of hydrogen follows the influence order of Zr < Ru< Hf < Re < Nb. Meanwhile, Nb-doped interface has the highest hydrogen diffusion coefficient and permeability compared to other doped interfaces. By analyzing the partial density of states, the hybridization between Re-d orbital and neighbor Ni-d orbital is conducive to affect the permeability behavior of hydrogen. The generalized stacking fault energy reveals that all the alloying elements can improve the creep strength of γ-Ni/γ'-Ni3Al interface. As a barrier, Hf element is more effective to improve the dislocation slip resistance. These results can help people deepen the understanding of hydrogen behavior with alloying elements at the γ-Ni/γ'-Ni3Al interface and provide fundamental theories data for the further design of Ni-based superalloy.

Numerical Analysis of Permeability Rebound and Recovery during Coalbed Methane Extraction and Its Implications for Enhanced Coalbed Methane Extraction through Injection of Superheated Water.

Permeability rebound and recovery are pivotal in determining the efficacy of coalbed methane (CBM) extraction and the impact of superheated water injection during thermally enhanced CBM extraction. Existing research predominantly focuses on the roles of effective stress and methane desorption shrinkage, often neglecting the critical influence of the temperature. Therefore, our study introduces a mathematical model incorporating heat-fluid-solid coupling and a permeability evolution model considering temperature variations. The model was used to analyze the phenomenon of permeability rebound and recovery during CBM extraction and the effects of various factors on it. The results show that the permeability rebound and recovery time increase with initial gas pressure but decrease with initial diffusion coefficient and permeability. Initial coal seam temperature has little effect on the permeability rebound time, which increases the recovery time. The permeability rebound value rises with the initial diffusion coefficient but falls with the initial gas pressure and permeability, and the coal seam temperature has little impact on it. In addition, whether to consider the temperature on the permeability evolution is compared. The results reveal that temperature impact causes an elevation in permeability rebound, prolongs rebound and recovery time, and reduces postrecovery permeability ratio compared to the scenario without temperature influence. Inspired by the law of permeability evolution, this paper discusses the impact of injection pressure and temperature on the effectiveness of superheated water injection in the initial stage of enhanced CBM recovery engineering practice. The findings offer valuable insights into selecting optimal injection parameters tailored to various coal seams.

Features of the Formation of a Reinforcing Coating on Hydrogel Membranes Based on Polyvinylpyrrolidone Copolymers

This paper presents the study results of formation features of composite hydrogel/polyamide membranes obtained by modification of hydrogel films based on 2-hydroxyethylmethacrylate (HEMA) and polyvinylpyrrolidone (PVP) copolymers. The formation process of composite two-layer membranes was carried out in two stages: obtaining hydrogel membrane substrates followed by their modification with an ultra-thin layer based on a mixture of polyamide (PA) with PVP. The main task of the work was to investigate the possibility of forming a modifying PA/PVP coating on the surface of hydrogel films and to obtain composite hydrogel membranes with the required strength and osmotic permeability based on them. For the formation of composite two-layer membranes, PVP with MM = 12 × 103 g/mol and MM = 360 × 103 g/mol were used. Additional use of PVP in the modifying solution contributes to the process of its penetration into the hydrogel substrate. Together with the formation of a reinforcing layer, this ensures the obtainment of hydrogel films of increased strength, with the possibility of directional regulation of their diffusion permeability. It was found that the main factors affecting the nature of the interaction between the layers of the obtained composite films, as well as their physico-mechanical and sorption–diffusion properties, are the HEMA:PVP ratio in the original polymer–monomer composition (PMC), the formulation of the reinforcing layer, the duration of the modification process and the molecular weight of PVP in PMC and in the modifying solution. The strength and water content of two-layer composite hydrogel/polyamide membranes, as well as their salt and water permeability coefficients, are the highest in the case of using high-molecular weight PVP (MMPVP = 360 × 103 g/mol) and low-molecular weight (MMPVP = 12 × 103 g/mol) during the synthesis of the hydrogel substrate to obtain a PA-6/PVP solution for forming a reinforcing layer.

A Study on the Effect and Suppression of Hydrogen Permeation Behavior on the Friction Characteristics of PEEK/PTFE Composites via Molecular Dynamics Simulation.

To research the effect of hydrogen permeation on the friction characteristics of the seal materials on the hydrogen equipment, the molecular models of 10% PEEK/PTFE composites and its frictional models were established, respectively, and molecular dynamics (MDs) and giant canonical Monte Carlo (GCMC) methods were used to simulate the diffusion coefficient, dissolution coefficient and permeability coefficient of the hydrogen in PEEK/PTFE composites. The effect of a different amount of hydrogen on the friction and wear of PEEK/PTFE composites was also studied. The results showed that few permeations of the hydrogen gas mainly demonstrated having a positive effect on the surface of the PEEK/PTFE composites, and the wear rate of the PEEK/PTFE composites showed a slight decreasing trend. The wear rate of the PEEK/PTFE composites gradually decreased when more hydrogen molecules penetrated the matrix. With the further penetration of the hydrogen molecules, the wear rate and friction coefficient of the PEEK/PTFE composites rapidly increased, showing a negative effect. With the further penetration of the hydrogen molecule, the friction coefficient of the composite displayed a small fluctuation and then a rapid decreasing trend. Meanwhile, effective improvement measures were proposed, and the introduction of the graphene was verified to be effective to reduce the negative effect of the hydrogen permeation, thereby improving the friction performance of the PEEK/PTFE composites.

Electrodialysis of moderately concentrated solutions: Experiment and modeling based on a simplified characterization of ion-exchange membranes

Electrodialysis (ED) is a cost-effective and environmentally friendly process; it is considered a key step in Zero Liquid Discharge systems. However, the ED process producing a fairly concentrated solution is not well understood. An ED process where 10 L of 0.5 M NaCl was circulated in diluate stream (DS) and 0.1 L of initially 2.0 M NaCl circulated in concentrate stream (CS) was studied. The concentration of concentrate increased up to 3.5 M. The electrodialyzer's design eliminated current leakage. Ion-exchange membranes, MK-40, MA-41 (Shchekinoazot) and CJMA-3 (Chemjoy Polymer Materials), were characterized prior to ED. Based on the concentration dependences of membrane conductivity and diffusion permeability, the “true” (ti⁎) ion transport numbers in the membranes were found; the water transport number (tw) was found from volumetric measurements. It was shown that the current efficiency, η, found using ti⁎ is quantitatively consistent with η found in the ED experiments. To calculate the time dependences of solution concentration and volume in CS, a mathematical model was built. For the first time, ti⁎ and tw determined in independent experiments, were used as parameters. The only fitting parameter was the osmotic permeability coefficient. A good agreement with experimental results is obtained.

Pore-scale prediction of the effective mass diffusivity and apparent permeability of carbon gels with adjustable nanoporous characteristics

To explore the structural effects on transport properties in carbon gels, an improved method has been introduced to regenerate their nanostructure and numerically illustrate the adjustability of their porous characteristics with the variation of synthesis parameters. Two lattice Boltzmann equations are applied to investigate the permeation and diffusion in the gel structures at the pore scale, and the apparent permeability is formulated to describe the total mass flux using the dusty gas model. The structural properties of the reconstructed models and calculated apparent permeabilities have been fully validated by various experiments. A decoupled analysis of the impact of structural parameters on transport properties demonstrates that increasing porosity and pore size, while decreasing geometric tortuosity, leads to more pronounced changes in intrinsic permeability compared to gas diffusivity. By utilizing a database that encompasses 240 reconstructed gels, a structural–functional relationship for transport properties in carbon gels could be proposed. Concerning the intrinsic permeability, a near quadratic relationship with the porosity and mean pore size, independent of particle size, could be concluded. For the nondimensional effective diffusivity, a power exponent of 1.85 associated with porosity is proposed, and its independence of pore size could be revealed. In addition, for gels with porosities under 0.65 and mean pore sizes less than 133 nm, diffusion supersedes permeation as the dominant term in total mass transfer, indicating that particle sizes have a more pronounced influence on the apparent permeability. The predictive model offers guidance for tailoring the transfer properties of carbon gels at the stage of preparation.

Finely tuned water structure and transport in functionalized carbon nanotube membranes during desalination.

Molecular dynamics simulations were performed to tune the transport of water molecules in nanostructured membrane in a desalination process. Four armchair-type (7,7), (8,8), (9,9) and (10,10) carbon nanotubes (CNTs) with pore diameters around 1 nm were chosen, their interior surfaces were modified with -OH, -CH3 and -F groups. Simulation results show that water transport in nanochannel depends on confined water structures which could be regulated by precisely controlled channel diameter and chemical functionalization. Increasing CNT diameter changes water structures from single-file-like to be square and hexagonal-like, then into a disordered pattern, resulting in a concave-shaped trend of water permeance. The -OH functional groups promote structural ordering of water molecules in (7,7) CNT, but disrupt water structures in (8,8) and (9,9) CNTs, and reduce the order degree of water molecules in (10,10) CNT, moreover, exert an attraction to enhance surface friction inside channel. The -CH3 groups induce more strictly single-file movement of water molecules in (7,7) CNT, turning water structures in (8,8) and (9,9) CNTs into two and triangular column arrangements, improving water transport, however, causing again square-like water structure in (10,10) CNT. Fluorinations of CNT make water structure more disordered in (7,7), (9,9) and (10,10) CNTs, while enhance the square water structure in (8,8) CNT with a lower water permeance. Through changing channel diameter and functionalization, the low tetrahedral order corresponds to a more single-file-like water structure, associated with rapid water diffusion and high permeability; an increase in tetrahedrality results in more ice-like water structures, lower water diffusion coefficients, and permeability. The results of this study demonstrate that water transport could be finely regulated via a functionalized CNT membrane.