Antifouling Bilayer Graphene Slit Membrane for Desalination of Nanoplastic-Infested Seawater: A Molecular Dynamics Simulation Study.

It has been shown that the nanoplastic particles present in graphene membranes have a high tendency to cause fouling in them due to the high affinity between graphene and nanoplastic molecules. This poses a significant challenge for the use of graphene membranes for desalination. In this paper, we introduce a double-layer graphene slit membrane as a viable solution to significantly reduce fouling caused by the presence of nanoplastic particles in graphene membranes. The molecular dynamics (MD) simulations performed in this work show that when fouling occurs in a single-layer membrane, the presence of nanoplastics reduces the average permeability by close to 40%, from 1877 LMBH to 1148 LMBH, with a large standard deviation of 26% between runs. With the addition of the secondary membrane, the average permeability increases by 17%, with a significantly reduced standard deviation of 7%. These suggest that the secondary layer acts as a sacrificial shield, attracting the nanoplastic contaminants and preventing them from coming into close proximity with the primary membrane, thus preventing fouling at the primary rejection layer. Furthermore, due to the affinity of the nanoplastic particles with the secondary graphene membrane, this membrane design points toward an effective and efficient way of extracting nanoplastic particles for further analysis or processing.

On the Performance of Vertically Aligned Graphene Array Membranes for Desalination.

In this paper, we perform molecular dynamics simulations to investigate the performance of multilayer graphene slit membranes. Graphene slit membranes at a critical slit size have been found to be promising desalination membranes. In this contribution, it is shown that multilayer slit membranes have the potential to provide significantly better permeability while retaining outstanding salt rejection. Improved permeability of the membrane is achieved by using slits of widths larger than the critical slit size required to reject salt through size exclusion, and desalination of sea water is performed by increased resistance to salt passage through the multilayering. To facilitate the design process of future multilayer membranes, we analyze the flow resistance of the membrane as a combination of electrical resistors in series and show that this analogy works for membranes where the layers possess the same slit size, as well as membranes with layers of different slit sizes. Comparing with single layer graphene membranes, it was shown that it is possible to obtain 55% improvement in permeability without loss in salt rejection capabilities through multilayering. This opens up possibilities for membrane designers to be free from the restrictions of using a single layer graphene slit membrane with a fixed slit width.

Nanopumping of water via rotation of graphene nanoribbons.

In this paper, we perform molecular dynamics simulations to propose a novel bio-inspired nanopumping mechanism that is achieved through the rotation of graphene nanoribbons. Due to the rotation and interaction with water, the graphene nanoribbons undergo morphological transformation. It is shown that with appropriate geometrical and spatial parameters, the resulting morphology is twisted ribbon, which is efficient in pumping of water through a channel. This mimics the propulsive behavior of bacterial flagella through continual rotation at the base and causing morphology of the geometry into twisted ribbons, thus driving flow. It was observed that the maximum flux rate decreases upon reaching the optimal configuration even with increasing rotational speed and graphene width. This is due to the development of cavitation near the region of the nanoribbon with tip velocities approaching the speed of sound in water. The simulation shows promising results where the flux rate of the driven flow outperforms various nanopump configurations that have been reported in recent literature by more than one order.

New Type of Spectral Nonlinear Resonance Enhances Identification of Weak Signals.

Some nonlinear systems possess innate capabilities of enhancing weak signal transmissions through a unique process called Stochastic Resonance (SR). However, existing SR mechanism suffers limited signal enhancement from inappropriate entraining signals. Here we propose a new and effective implementation, resulting in a new type of spectral resonance similar to SR but capable of achieving orders of magnitude higher signal enhancement than previously reported. By employing entraining frequency in the range of the weak signal, strong spectral resonances can be induced to facilitate nonlinear modulations and intermodulations, thereby strengthening the weak signal. The underlying physical mechanism governing the behavior of spectral resonances is examined, revealing the inherent advantages of the proposed spectral resonances over the existing implementation of SR. Wide range of parameters have been found for the optimal enhancement of any given weak signal and an analytical method is established to estimate these required parameters. A reliable algorithm is also developed for the identifications of weak signals using signal processing techniques. The present work can significantly improve existing SR performances and can have profound practical applications where SR is currently employed for its inherent technological advantages.

Effects of CNT size on the desalination performance of an outer-wall CNT slit membrane.

We investigate the effect of varying carbon nanotube (CNT) size on the desalination performance through slit confinements formed by horizontally aligned CNTs stacked on top of one another. By increasing the CNT size, the results obtained from this study indicate a corresponding increase in the water flow rate, accompanied by a slight reduction in salt rejection performance. However, due to the increase in the membrane area with CNT size, the permeability performance is observed to reduce as the CNT size increases. Nevertheless, a comparison with nanoporous 2D membranes shows that the permeability of an outer-wall CNT slit membrane remains significantly higher for all CNT sizes considered. This indicates that precise dimensions of the CNTs are not highly crucial for achieving ultra-high permeability performance in such membranes, as long as the critical slit size is maintained. In-depth analytical studies were further conducted to correlate the influence of curvature effects due to increasing CNT size on the flow characteristcis of the outer-wall CNT membrane. These include the analysis of the measured velocity profiles, oxygen density mapping, potential of mean force profile and friction profile. The present numerical results demonstrate the superb desalination performance of the outer-wall CNT slit membrane, regardless of the size of CNTs used. In addition, an extensive analysis conducted provides detailed characterization of how the curvature affects flow across outer-wall CNTs, and can be used to guide future design and fabrication for experimental testing.

Anti-fouling graphene-based membranes for effective water desalination.

The inability of membranes to handle a wide spectrum of pollutants is an important unsolved problem for water treatment. Here we demonstrate water desalination via a membrane distillation process using a graphene membrane where water permeation is enabled by nanochannels of multilayer, mismatched, partially overlapping graphene grains. Graphene films derived from renewable oil exhibit significantly superior retention of water vapour flux and salt rejection rates, and a superior antifouling capability under a mixture of saline water containing contaminants such as oils and surfactants, compared to commercial distillation membranes. Moreover, real-world applicability of our membrane is demonstrated by processing sea water from Sydney Harbour over 72 h with macroscale membrane size of 4 cm2, processing ~0.5 L per day. Numerical simulations show that the channels between the mismatched grains serve as an effective water permeation route. Our research will pave the way for large-scale graphene-based antifouling membranes for diverse water treatment applications.

Pattern Switching in Soft Cellular Structures and Hydrogel-Elastomer Composite Materials under Compression.

It is well known that elastic instabilities induce pattern transformations when a soft cellular structure is compressed beyond critical limits. The nonlinear phenomena of pattern transformations make them a prime candidate for controlling macroscopic or microscopic deformation and auxetic properties of the material. In this present work, the novel mechanical properties of soft cellular structures and related hydrogel⁻elastomer composites are examined through experimental investigation and numerical simulations. We provide two reliable approaches for fabricating hydrogel⁻elastomer composites with rationally designed properties and transformed patterns, and demonstrate that different geometries of the repeat unit voids of the periodic pattern can be used to influence the global characteristics of the soft composite material. The experimental and numerical results indicate that the transformation event is dependent on the boundary conditions and material properties of matrix material for soft cellular structures; meanwhile, the deformation-triggered pattern of matrix material affects the pattern switching and mechanical properties of the hydrogel⁻elastomer material, thus providing future perspectives for optimal design, or serving as a fabrication suggestion of the new hydrogel⁻elastomer composite material.

Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons.

Classical molecular dynamics with the AIREBO potential is used to investigate and compare the thermal conductivity of both zigzag and armchair graphene nanoribbons possessing various densities of Stone-Thrower-Wales (STW) and double vacancy defects, within a temperature range of 100-600 K. Our results indicate that the presence of both kinds of defects can decrease the thermal conductivity by more than 80% as defect densities are increased to 10% coverage, with the decrease at high defect densities being significantly higher in zigzag compared with armchair nanoribbons. Variations of thermal conductivity in armchair nanoribbons were similar for both kinds of defects, whereas double vacancies in the zigzag nanoribbons led to more significant decreases in thermal conductivity than STW defects. The same trends are observed across the entire temperature range tested.

Modeling and simulation of the swelling behavior of pH-stimulus-responsive hydrogels.

The modulation of the swelling ability of the hydrogel matrix by pH-stimulus enables the dynamic control of the swelling forces, thereby obtaining effective diffusivity and permeability of the solutes, or mechanical energy from the hydrogel. In this work, a chemo-electro-mechanical model describing hydrogel behavior, based on multi-field effects, is developed to simulate the swelling and shrinking of these fascinating bio-materials, and it is termed the multi-effect-coupling pH-stimulus (MECpH) model. This model accounts for the ionic fluxes within both the hydrogel and solution, the coupling between the electric field, ionic fluxes, and mechanical deformations of the hydrogel. The main contribution of this model is to incorporate the relationship between the concentrations of the ionized fixed-charge groups and the diffusive hydrogen ion, which follows a Langmuir isotherm, into the Poisson-Nernst-Planck system. To validate this MECpH model, one-dimensional steady-state simulations under varying pH solution are carried out via a meshless Hermite-Cloud methodology, and the numerical results are compared with available experimental data. It is shown that the presently developed MECpH model is accurate, efficient, and numerically stable.