Graphene aerogels (GAs) have attracted extensive interest in diverse fields, owing to their ultrahigh surface area, low density and decent electrical conductivity. However, the undesirable thermal ...conductivity of GAs may limit their applications in energy storage devices. Here, we report a facile hydrothermal method to modulate both the electrical and thermal properties of GAs by including bulk molybdenum disulfide (MoS2). It was found that MoS2 can help to reduce the size of graphene sheets and improve their dispersion, leading to the uniform porous micro-structure of GAs. The electrical measurement showed that the electrical conductivity of GAs could be decreased by 87% by adding 0.132 vol % of MoS2. On the contrary, the thermal conductivity of GAs could be increased by ~51% by including 0.2 vol % of MoS2. The quantitative investigation demonstrated that the effective medium theories (EMTs) could be applied to predict the thermal conductivity of composite GAs. Our findings indicated that the electrical and thermal properties of GAs can be tuned for the applications in various fields.
Results from numerical simulations of the mixing of two puffs of scalars released in a turbulent flow channel are used to introduce a measure of mixing quality, and to investigate the effectiveness ...of turbulent mixing as a function of the location of the puff release and the molecular diffusivity of the puffs. The puffs are released from instantaneous line sources in the flow field with Schmidt numbers that range from 0.7 to 2400. The line sources are located at different distances from the channel wall, starting from the wall itself, the viscous wall layer, the logarithmic layer, and the channel center. The mixing effectiveness is quantified by following the trajectories of individual particles with a Lagrangian approach and carefully counting the number of particles from both puffs that arrive at different locations in the flow field as a function of time. A new measure, the mixing quality index Ø, is defined as the product of the normalized fraction of particles from the two puffs at a flow location. The mixing quality index can take values from 0, corresponding to no mixing, to 0.25, corresponding to full mixing. The mixing quality in the flow is found to depend on the Schmidt number of the puffs when the two puffs are released in the viscous wall region, while the Schmidt number is not important for the mixing of puffs released outside the logarithmic region.
Traditionally, an empirical power-law model relating hemolysis to shear stress and exposure time has been used to estimate hemolysis related to flow—however, this basis alone has been insufficient in ...attempts to predict hemolysis through computational fluid dynamics. Because of this deficiency, we sought to re-examine flow features related to hemolysis in a shearing flow by computationally modeling a set of classic experiments performed in a capillary tube. Simulating 21 different flows of varying entrance contraction ratio, flowrate and viscosity, we identified hemolysis threshold streamlines and analyzed the stresses present. Constant damage thresholds for radial and axial extensional stresses of approximately 3000 Pa for exposure times on the order of microseconds were observed, while no such threshold was found for the maximum shear stress or gradient of the shear stress. The extensional flow seen at the entrance of the capillary appears to be most consistently related to hemolysis. An account of how extensional stresses can lead to lysis of a red cell undergoing tank-tread motion in a shearing flow is provided. This work shows that extensional components of the stress tensor are integral in causing hemolysis for some flows, and should be considered when attempting to predict hemolysis computationally.
A coarse-grained modeling approach is employed to probe the effect of nanoparticles and their wettability on the stability of the interface between two immiscible fluids. In this study, pure oil ...(dodecane) and water are placed side by side in a nanochannel, forming a meniscus. Homogeneous hydrophilic nanoparticles, Janus particles, and homogeneous hydrophobic nanoparticles are placed at the oil–water interface, and their dynamics are studied as they rearrange at the oil–water interface. The results show that when the water is set in motion, two instabilities occur: the formation of fingers and the detachment of water from the channel wall. It is observed that the formation of fingers is affected by the wettability of the nanoparticles. The second instability may lead to the formation of a drop that propagates through the channel. However, it is found that the wetting properties of the nanoparticles do not affect the critical flow rate for the detachment of the water from the wall. Therefore, detachment occurs at the same three-phase contact angle regardless of the nanoparticle wetting properties. These findings can be important for industrial applications such as enhanced oil recovery, separation technologies, and microfluidic and nanofluidic technologies.
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The main hypothesis is that the aggregation process for nanoparticles (NPs) propagating in porous media is affected by the structure of the flow field as well as by the properties of ...the primary NPs. If this were true, then the aggregation could be predicted and controlled. However, to obtain reliable results from computations, one needs to account for the interactions between the NPs as well as the details of the fluid velocity, thus making advances over prior efforts that either ignored the aggregation of NPs, or used probabilistic methods to model aggregation.
Computational experiments were conducted using the lattice Boltzmann method in conjunction with Lagrangian particle tracking (LPT). The LPT accounted for the physicochemical interaction forces among NPs. Computationally obtained aggregation kinetics and fractal dimensions of Cerium oxide (CeO2) particles, suspended in potassium chloride (KCl) solutions with different concentration, were verified against experimental results. The model was then employed to investigate the effects of ionic strength, fluid velocity, and particle size on the aggregation kinetics and the aggregate morphology, as NPs propagated in the pore space between randomly packed spheres.
The aim of this study was to develop a computational model to simulate the aggregation of NPs and obtain the morphology of aggregates in confined geometries, based on the physics of NP interactions and the flow field. The most important factor that impacted both the aggregation process and the aggregate structure was found to be the concentration of the electrolyte. The pore velocity influenced the aggregation kinetics and the NP fractal dimension, especially in diffusion-limited aggregation. The primary particle size affected the diffusion-limited aggregation kinetics and the fractal dimension of reaction-limited aggregates noticeably.
Understanding the properties of interfacial water at solid-liquid interfaces is important in a wide range of applications. Molecular dynamics is becoming a widespread tool for this purpose. ...Unfortunately, however, the results of such studies are known to strongly depend on the selection of force fields. It is, therefore, of interest to assess the extent by which the implemented force fields can affect the predicted properties of interfacial water. Two silica surfaces, with low and high surface hydroxyl density, respectively, were simulated implementing four force fields. These force fields yield different orientation and flexibility of surface hydrogen atoms, and also different interaction potentials with water molecules. The properties for interfacial water were quantified by calculating contact angles, atomic density profiles, surface density distributions, hydrogen bond density profiles and residence times for water near the solid substrates. We found that at low surface density of hydroxyl groups, the force field strongly affects the predicted contact angle, while at high density of hydroxyl groups, water wets all surfaces considered. From a molecular-level point of view, our results show that the position and intensity of peaks observed from oxygen and hydrogen atomic density profiles are quite different when different force fields are implemented, even when the simulated contact angles are similar. Particularly, the surfaces simulated by the CLAYFF force field appear to attract water more strongly than those simulated by the Bródka and Zerda force field. It was found that the surface density distributions for water strongly depend on the orientation of surface hydrogen atoms. In all cases, we found an elevated number of hydrogen bonds formed between interfacial water molecules. The hydrogen bond density profile does not depend strongly on the force field implemented to simulate the substrate, suggesting that interfacial water assumes the necessary orientation to maximise the number of water-water hydrogen bonds irrespectively of surface properties. Conversely, the residence time for water molecules near the interface strongly depends on the force field and on the flexibility of surface hydroxyl groups. Specifically, water molecules reside for longer times at contact with rigid substrates with high density of hydroxyl groups. These results should be considered when comparisons between simulated and experimental data are attempted.
A computational model was developed to study the thermal conductivity of single-walled carbon nanotube (SWNT)-polymer composites. A random walk simulation was used to model the effect of interfacial ...resistance on the heat flow in different orientations of SWNTs dispersed in the polymers. The simulation is a modification of a previous model taking into account the numerically determined thermal equilibrium factor between the SWNTs and the composite matrix material. The simulation results agreed well with reported experimental data for epoxy and polymethyl methacrylate (PMMA) composites. The effects of the SWNT orientation, weight fraction and thermal boundary resistance on the effective conductivity of composites were quantified. The present model is a useful tool for the prediction of the thermal conductivity within a wide range of volume fractions of the SWNTs, so long as the SWNTs are not in contact with each other. The developed model can be applied to other polymers and solid materials, possibly even metals.
Graphene has been combined with molybdenum disulfide (MoS2) to ameliorate the poor cycling stability and rate performance of MoS2 in lithium ion batteries, yet the underlying mechanisms remain less ...explored. Here, we develop multiscale modeling to investigate the enhanced electrochemical and thermal transport properties of graphene/MoS2 heterostructures (GM-Hs) with a complex morphology. The calculated electronic structures demonstrate the greatly improved electrical conductivity of GM-Hs compared to MoS2. Increasing the graphene layers in GM-Hs not only improves the electrical conductivity but also stabilizes the intercalated Li atoms in GM-Hs. It is also found that GM-Hs with three graphene layers could achieve and maintain a high thermal conductivity of 85.5 W/(m·K) at a large temperature range (100–500 K), nearly 6 times that of pure MoS2 ∼15 W/(m·K), which may accelerate the heat conduction from electrodes to the ambient. Our quantitative findings may shed light on the enhanced battery performances of various graphene/transition-metal chalcogenide composites in energy storage devices.
This study investigated the normalized velocity magnitude distribution and normalized pore volume distribution in different porous media with porosity between 13.5% and 85%, including sandstones, ...carbonates, synthetic silica, sphere packings and fiber scaffolds. It was found that both velocity magnitude and pore size follow the same distribution. These results allow the prediction of the velocity distribution in a porous medium when its pore structure is known or tuning the velocity by controlling the pore structure.
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