Showing papers by "YuanTong Gu published in 2021"

Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer.

Abstract: Efficient and selective CO2 electroreduction into chemical fuels promises to alleviate environmental pollution and energy crisis, but it relies on catalysts with controllable product selectivity and reaction path. Here, by means of first-principles calculations, we identify six ferroelectric catalysts comprising transition-metal atoms anchored on In2Se3 monolayer, whose catalytic performance can be controlled by ferroelectric switching based on adjusted d-band center and occupation of supported metal atoms. The polarization dependent activation allows effective control of the limiting potential of CO2 reduction on TM@In2Se3 (TM = Ni, Pd, Rh, Nb, and Re) as well as the reaction paths and final products on Nb@In2Se3 and Re@In2Se3. Interestingly, the ferroelectric switching can even reactivate the stuck catalytic CO2 reduction on Zr@In2Se3. The fairly low limiting potential and the unique ferroelectric controllable CO2 catalytic performance on atomically dispersed transition-metals on In2Se3 clearly distinguish them from traditional single atom catalysts, and open an avenue toward improving catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction. Electroreduction of CO2 into chemical fuels holds promise for mitigating environmental pollution and energy crisis. This work presents a distinct design of ferroelectric catalysts with high catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction.

SARS CoV-2 aerosol: How far it can travel to the lower airways?

Abstract: The recent outbreak of the SARS CoV-2 virus has had a significant effect on human respiratory health around the world. The contagious disease infected a large proportion of the world population, resulting in long-term health issues and an excessive mortality rate. The SARS CoV-2 virus can spread as small aerosols and enters the respiratory systems through the oral (nose or mouth) airway. The SARS CoV-2 particle transport to the mouth-throat and upper airways is analyzed by the available literature. Due to the tiny size, the virus can travel to the terminal airways of the respiratory system and form a severe health hazard. There is a gap in the understanding of the SARS CoV-2 particle transport to the terminal airways. The present study investigated the SARS CoV-2 virus particle transport and deposition to the terminal airways in a complex 17-generation lung model. This first-ever study demonstrates how far SARS CoV-2 particles can travel in the respiratory system. ANSYS Fluent solver was used to simulate the virus particle transport during sleep and light and heavy activity conditions. Numerical results demonstrate that a higher percentage of the virus particles are trapped at the upper airways when sleeping and in a light activity condition. More virus particles have lung contact in the right lung than the left lung. A comprehensive lobe specific deposition and deposition concentration study was performed. The results of this study provide a precise knowledge of the SARs CoV-2 particle transport to the lower branches and could help the lung health risk assessment system.

Polydisperse Aerosol Transport and Deposition in Upper Airways of Age-Specific Lung.

Abstract: A comprehensive understanding of airflow characteristics and particle transport in the human lung can be useful in modelling to inform clinical diagnosis, treatment, and management, including prescription medication and risk assessment for rehabilitation. One of the difficulties in clinical treatment of lung disorders lies in the patients’ variable physical lung characteristics caused by age, amongst other factors, such as different lung sizes. A precise understanding of the comparison between different age groups with various flow rates is missing in the literature, and this study aims to analyse the airflow and aerosol transport within the age-specific lung. ANSYS Fluent solver and the large-eddy simulation (LES) model were employed for the numerical simulation. The numerical model was validated with the available literature and the computational results showed airway size-reduction significantly affected airflow and particle transport in the upper airways. This study reports higher deposition at the mouth-throat region for larger diameter particles. The overall deposition efficiency (DE) increased with airway size reduction and flow rate. Lung aging effected the pressure distribution and a higher pressure drop was reported for the aged lung as compared to the younger lung. These findings could inform medical management through individualised simulation of drug-aerosol delivery processes for the patient-specific lung.

How severe acute respiratory syndrome coronavirus-2 aerosol propagates through the age-specific upper airways.

Abstract: The recent outbreak of the COVID-19 causes significant respirational health problems, including high mortality rates worldwide. The deadly corona virus-containing aerosol enters the atmospheric air through sneezing, exhalation, or talking, assembling with the particulate matter, and subsequently transferring to the respiratory system. This recent outbreak illustrates that the severe acute respiratory syndrome (SARS) coronavirus-2 is deadlier for aged people than for other age groups. It is evident that the airway diameter reduces with age, and an accurate understanding of SARS aerosol transport through different elderly people's airways could potentially help the overall respiratory health assessment, which is currently lacking in the literature. This first-ever study investigates SARS COVID-2 aerosol transport in age-specific airway systems. A highly asymmetric age-specific airway model and fluent solver (ANSYS 19.2) are used for the investigation. The computational fluid dynamics measurement predicts higher SARS COVID-2 aerosol concentration in the airway wall for older adults than for younger people. The numerical study reports that the smaller SARS coronavirus-2 aerosol deposition rate in the right lung is higher than that in the left lung, and the opposite scenario occurs for the larger SARS coronavirus-2 aerosol rate. The numerical results show a fluctuating trend of pressure at different generations of the age-specific model. The findings of this study would improve the knowledge of SARS coronavirus-2 aerosol transportation to the upper airways which would thus ameliorate the targeted aerosol drug delivery system.

2D ferroelectric devices: working principles and research progress

Abstract: Two-dimensional (2D) ferroelectric materials are promising for use in high-performance nanoelectronic devices due to the non-volatility, high storage density, low energy cost and short response time originating from their bistable and switchable polarization states. In this mini review, we first discuss the mechanism and operation principles of ferroelectric devices to facilitate understanding of these novel nanoelectronics and then summarize the latest research progress of electronic devices based on 2D ferroelectrics. Finally, the perspectives for future research and development directions in various fields are provided. We expect this will provide an overview regarding the application of 2D ferroelectrics in electronic appliances.

Effective enhancement of a carbon nanothread on the mechanical properties of the polyethylene nanocomposite

Abstract: The mechanical performance of nanomaterial-reinforced polymer nanocomposites is a prerequisite for their engineering implementations, which is largely determined by the interfacial load transfer efficiency. This work investigates the role of the nanofillers via molecular dynamics simulations under different deformation scenarios, mimicking a maximum and minimum load transfer scenario from the polymer matrix. On the basis of the polyethylene (PE) nanocomposite reinforced by a new nanofiller-carbon nanothread (NTH), we find that the loading conditions dominantly determine its enhancement effect on the mechanical properties of the PE nanocomposite. Under tensile deformation, the ultimate tensile strength of the PE nanocomposite receives around 61 to 211% increment when the filler deforms simultaneously with the PE matrix. However, such enhancement is largely suppressed when the NTH is deforming nonsimultaneously. Similar results are observed from the compressive deformation. Specifically, both morphology and functionalization are found to alter the enhancement effect from the NTH fillers, while also relying on the loading directions. Overall, this work provides an in-depth understanding of the role of the nanofiller. The observations signify the importance of establishing effective load transfer at the interface, which could benefit the design and fabrication of high-performance polymer nanocomposites.

First-principles prediction of ferroelasticity tuned anisotropic auxeticity and carrier mobility in two-dimensional AgO

Abstract: Two-dimensional (2D) materials integrated with anisotropy and ferroelasticity are highly desired for controllable polarization-sensitive devices and ferroelastic memorizers but are rarely reported. Herein, using the particle swap optimization (PSO) method and first-principles calculations, we theoretically predicted the coexistence of single-direction auxeticity, anisotropic carrier mobility, and intrinsic ferroelasticity in 2D silver oxide (AgO). Linear and square–planar Ag–O ligands align vertically in 2D AgO, leading to remarkable in-plane anisotropy. 2D AgO exhibits a large out-of-plane negative Poisson's ratio (NPR) of −0.47 which can only be triggered by the uniaxial strain along the y-direction. The electrons/holes favor the transport along the x-direction with mobilities of up to ∼6000/4000 cm2 V−1 s−1, which is around 10/17 times higher than that along the y-direction. Moreover, a strain-driven 90° lattice rotation is found in 2D AgO with a record high reversal strain of 107.6%. Such integration allows us to tune the direction of the anisotropic properties, and at the same time enables the efficient identification of the bi-stable states during the ferroelastic transition, thus promising the versatile applications of 2D AgO in controllable mechanic/electronic devices and non-volatile information storage.

Robust Magnetoelectric Effect in the Decorated Graphene/In2Se3 Heterostructure.

Abstract: The magnetoelectric effect is a fundamental physical phenomenon that synergizes electric and magnetic degrees of freedom to generate distinct material responses like electrically tuned magnetism, which serves as a key foundation of the emerging field of spintronics. Here, we show by first-principles studies that ferroelectric (FE) polarization of an In2Se3 monolayer can modulate the magnetism of an adjacent transition-metal (TM)-decorated graphene layer via a ferroelectrically induced electronic transition. The TM nonbonding d-orbital shifts downward and hybridizes with carbon-p states near the Fermi level, suppressing the magnetic moment, under one FE polarization, but on reversed FE polarization this TM d-orbital moves upward, restoring the original magnetic moment. This finding of robust magnetoelectric effect in the TM-decorated graphene/In2Se3 heterostructure offers powerful insights and a promising avenue for experimental exploration of ferroelectrically controlled magnetism in two-dimensional (2D) materials.

3D Printed Multi-Functional Scaffolds Based on Poly(ε-Caprolactone) and Hydroxyapatite Composites.

Abstract: 3D Printed biodegradable polymeric scaffolds are critical to repair a bone defect, which can provide the individual porous and network microenvironments for cell attachment and bone tissue regeneration. Biodegradable PCL/HA composites were prepared with the blending of poly(e-caprolactone) (PCL) and hydroxyapatite nanoparticles (HA). Subsequently, the PCL/HA scaffolds were produced by the melting deposition-forming method using PCL/HA composites as the raw materials in this work. Through a serial of in vitro assessments, it was found that the PCL/HA composites possessed good biodegradability, low cell cytotoxicity, and good biocompatibility, which can improve the cell proliferation of osteoblast cells MC3T3-E1. Meanwhile, in vivo experiments were carried out for the rats with skull defects and rabbits with bone defects. It was observed that the PCL/HA scaffolds allowed the adhesion and penetration of bone cells, which enabled the growth of bone cells and bone tissue regeneration. With a composite design to load an anticancer drug (doxorubicin, DOX) and achieve sustained drug release performance, the multifunctional 3D printed PCL/HA/DOX scaffolds can enhance bone repair and be expected to inhibit probably the tumor cells after malignant bone tumor resection. Therefore, this work signifies that PCL/HA composites can be used as the potential biodegradable scaffolds for bone repairing.

Ferroelectric Controlled Gas Adsorption in Doped Graphene/In2Se3 Heterostructure

Abstract: Two-dimensional materials are excellent candidates for effective gas detection due to the large surface-volume ratio, however the controllability to adsorb/desorb the gas molecules for recycling use is still a big challenge. In this study, different from previous strategies to modulate gas adsorption behavior via strain and external electric field, a novel approach to achieve gas adsorption control via ferroelectric (FE) switching is proposed. From first principle simulations, it is found that gas molecule adsorptions on Fe and Mn doped defective graphene can be well controlled when it is placed on the surface of FE In2Se3. The adsorption energies and charge transfer can be significantly modulated when the polarization is reversed, due to the polarization dependent electron redistribution and band state shifts near the Fermi level. The hypothesis of the FE controlled gas adsorption is further supported by the adsorption variations under the electric field. These findings provide feasible approaches and design principles for the next generation gas sensors.

Carbon nanothreads enable remarkable enhancement in the thermal conductivity of polyethylene.

Abstract: Polymer nanocomposites with high thermal conductivity have been increasingly sought after in the electronic industry. Based on molecular dynamics simulations, this work assesses the thermal transport in polyethylene (PE) nanocomposites with the presence of a new one-dimensional nanofiller-a carbon nanothread (NTH). It is found that the axial thermal conductivity of PE nanocomposites increases linearly with the content of regularly aligned NTH fillers, while the aggregated pattern suppresses the enhancement effect. This phenomenon is explained by a stronger filler-filler interaction that reduces the intrinsic thermal conductivity of the NTH. Results show that the randomly dispersed NTHs can hardly promote heat transfer because effective heat transfer channels are lacking. Strikingly, surface functionalization has an adverse effect on the thermal conductivity due to the presence of additional voids. The presence of voids answers a long-standing open question that functionalization of the heat conductive filler only slightly improves the thermal conductivity of the polymer composite. Additionally, the transverse thermal conductivity degrades in the presence of the NTH and exhibits no clear correlation with the filler content or the distribution pattern. Overall, this study provides an in-depth understanding of the heat transfer within the polymer nanocomposites, which opens up possibilities for the preparation of highly conductive polymers.

A data-driven smoothed particle hydrodynamics method for fluids

Abstract: The rheological properties of emerging novel complex fluids are usually governed by multiple variables, which is challenging for traditional parameterized rheological models in the context of hydrodynamics modelling. In this paper, we propose a novel Data-Driven Smoothed Particle Hydrodynamics (DDSPH) method that, instead of applying the empirical rheological models, utilizes discrete experimental datasets to close the Navier-Stokes equations for hydrodynamics modelling. To this end, a DDSPH solver is introduced to search for the best data points that minimize a distance-based penalty function while satisfying the velocity constraints obtained from the previous timestep. In order to improve the computational efficiency of data retrieval, a large volume of experimental rheological data is pre-sectioned into several labelled subgroups so that the data retrieval can be carried out in a small span of data. The robustness of the proposed method with respect to noisy data is achieved via adding a variable, namely the data probability, to qualify the relevance of data points to the clusters. The convergence and robustness of the proposed DDSPH method are investigated through the examples for both Newtonian and non-Newtonian fluids. The numerical examples have demonstrated that the proposed DDSPH is effective and efficient for both Newtonian and non-Newtonian fluids. The proposed DDSPH will open a new avenue for hydrodynamics modelling though some further studies are required in the future.

Tensile properties of functionalized carbon nanothreads

Abstract: Low dimensional sp3 carbon nanostructures have attracted increasing attention recently, due to their unique properties and appealing applications. Based on in silico studies, this work exploits the impacts from functional groups on the tensile properties of carbon nanothreads (NTH) – a new sp3 carbon nanostructure. It is found that functional groups will alter the local bond configuration and induce initial stress concentration, which significantly reduces the fracture strain/strength of NTH. Different functional types lead to different local bond re-configurations, and introduce different impacts on NTH. Further studies reveal that the tensile properties decreases generally when the content of functional groups increases. However, some NTHs with higher content of functional groups exhibit higher fracture strain/strength than their counterparts with lower percentage. Such observations are attributed to the synergetic effects from the sample length, self-oscillation, and distribution of functional groups. Simulations show that the tensile behaviour of NTH with the same functional percentage differs when the distribution pattern varies. Overall, ethyl groups are found to induce larger degradation on the tensile properties of NTH than methyl and phenyl groups. This study provides a comprehensive understanding of the influence from functional groups, which should be beneficial to the engineering applications of NTH.

Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation

Abstract: Low-dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due to their excellent mechanical properties. Through molecular dynamics simulations, the mechanical performance of poly(vinyl alchohol) (PVA) nanocomposites reinforced with a single-layer diamond – diamane is investigated. It is found the PVA/diamane exhibits similar interfacial strengths and pull-out characteristics with the PVA/bilayer-graphene counterpart. Specifically, when the nanofiller is fully embedded in the nanocomposite, it is unable to deform simultaneously with the PVA matrix due to the weak interfacial load transfer efficiency, thus the enhancement effect is not significant. In comparison, diamane can effectively promote the tensile properties of the nanocomposite when it has a laminated structure as it deforms simultaneously with the matrix. With this configuration, the interlayer sp3 bonds endows diamane with a much higher resistance under compression and shear tests, thus the nanocomposite can reach very high compressive and shear stress. Overall, enhancement on the mechanical interlocking at the interface as triggered by surface functionalization is only effective for the fully embedded nanofiller. This work provides a fundamental understanding of the mechanical properties of PVA nanocomposites reinforced by diamane, which can shed lights on the design and preparation of next generation high-performance nanocomposites.

A multiscale modeling method incorporating spatial coupling and temporal coupling into transient simulations of the human airways

Abstract: In this article, a novel multiscale modeling method is proposed for transient computational fluid dynamics (CFD) simulations of the human airways. The developed method is the first attempt to incorporate spatial coupling and temporal coupling into transient human airway simulations, aiming to improve the flexibility and the efficiency of these simulations. In this method, domain decomposition was used to separate the complex airway model into different scaled domains. Each scaled domain could adopt a suitable mesh and timestep, as necessary: the coarse mesh and large timestep were employed in the macro regions to reduce the computational cost, while the fine mesh and small timestep were used in micro regions to maintain the simulation accuracy. The radial point interpolation method was used to couple data between the coarse mesh and the fine mesh. The continuous micro solution–intermittent temporal coupling method was applied to bridge different timesteps. The developed method was benchmarked using a well-studied four-generation symmetric airway model under realistic normal breath conditions. The accuracy and efficiency of the method were verified separately in the inhalation phase and the exhalation phase. Similar airflow behavior to previous studies was observed from the multiscale airway model. The developed multiscale method has the potential to improve the flexibility and efficiency of transient human airway simulations without sacrificing accuracy.

Two-Dimensional Janus Antimony Selenium Telluride with Large Rashba Spin Splitting and High Electron Mobility

Abstract: Janus two-dimensional materials with large Rashba spin splitting and high electron mobility are rarely reported but highly desired for nanoscale spintronics. Herein, using density functional theory...

Atomistic Insights on the Rheological Property of Polycaprolactone Composites with the Addition of Graphene

Abstract: To facilitate the biomedical applications of biocomposites, researchers have used different types of fillers to enhance their mechanical properties. However, the addition of fillers not only changes the mechanical performance of the biocomposites, but also affects their printability, that is, their rheological properties. With the aid of atomistic simulations, this work investigates the influence of graphene size and aggregation on the rheological properties of polycaprolactone (PCL) composites. For the same weight ratio, increasing the graphene size causes the viscosity of the PCL composite to increase until a threshold edge length equal to PCL's average radius of gyration. After this threshold value, the viscosity decreases with increasing edge length. The PCL composite with multilayered graphene exhibits a lower viscosity compared with its counterpart with monolayer graphene. Specifically, the addition of graphene is shown to augment the shear-thinning effect. The findings in this work provide a fundamental understanding of the rheological property of PCL composites with the addition of 2D nanofillers, which shed light on the ink design for bioprinting.

Proteoglycan and collagen contribution to the strain-rate-dependent mechanical behaviour of knee and shoulder cartilage.

Abstract: The contribution of the proteoglycan to the strain-rate-dependent mechanical behaviour of cartilage tissues has been suggested to decrease with an increase in the strain-rate. On the other hand, the contribution from the collagen network has been suggested to increase as the strain-rate increases. These conclusions are drawn mainly based on numerical studies conducted on high-load-bearing knee cartilage tissues, while experimental evidence of these behaviours have not been demonstrated previously. Further, in contrast to the reported findings on high-load bearing knee cartilage, our previous study on the low-load-bearing kangaroo shoulder cartilage indicated that proteoglycan and collagen contribution remained steady as the strain-rate increases. Therefore, in the present study, we experimentally investigate the contribution of proteoglycan and collagen network to the strain-rate-dependent behaviour of the kangaroo knee cartilage, and plausible reasons for the differences observed in relation to the kangaroo shoulder cartilage. Firstly, in order to quantify the contribution of proteoglycans and collagen network, the indentation testings on normal, proteoglycan, and collagen-degraded kangaroo knee cartilage were conducted at different strain-rates. Then, structural and compositional differences between the kangaroo knee and shoulder cartilage were assessed qualitatively through polarised light microscopy (PLM) imaging and histological staining. Identified differences in the collagen architecture and proteoglycan composition were incorporated in a fibril-reinforced porohyperelastic Finite Element (FE) model with the objective of explaining the mechanisms underlying differences observed between the two tissues. Experimental results on knee cartilage indicated that when the strain-rate increases, proteoglycan contribution decreases while collagen contribution increases, where statistically significant differences were identified at each strain-rate (p

Exceptional Deformability of Wurtzite Zinc Oxide Nanowires with Growth Axial Stacking Faults.

Abstract: To ensure reliability and facilitate the strain engineering of zinc oxide (ZnO) nanowires (NWs), it is significant to understand their flexibility thoroughly. In this study, single-crystalline ZnO NWs with rich axial pyramidal I (π1) and prismatic stacking faults (SFs) are synthesized by a metal oxidation method. Bending properties of the as-synthesized ZnO NWs are investigated at the atomic scale using an in situ high-resolution transmission electron microscopy (HRTEM) technique. It is revealed that the SF-rich structures can foster multiple inelastic deformation mechanisms near room temperature, including active axial SFs' migration, deformation twinning and detwinning process in the NWs with growth π1 SFs, and prevalent nucleation and slip of perfect dislocations with a continuous increased bending strain, leading to tremendous bending strains up to 20% of the NWs. Our results record ultralarge bending deformations and provide insights into the deformation mechanisms of single-crystalline ZnO NWs with rich axial SFs.

Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads

Abstract: Low-dimensional nanostructures have been widely used as reinforcements for polymer nanocomposites. However, a majority of studies have considered the samples containing a single nanofiller or perfe...

Mechano-ferroelectric coupling: stabilization enhancement and polarization switching in bent AgBiP2Se6 monolayers.

Abstract: Two-dimensional (2D) van der Waals (vdW) ferroelectrics are core candidates for the development of next-generation non-volatile storage devices, which rely highly on ferroelectric stability and feasible approaches to manipulate the ferroelectric polarization and domain. Here, based on density functional theory calculations, we demonstrate that the bending deformation can not only manipulate the polarization direction and domain size of AgBiP2Se6 monolayers but also significantly improve the ferroelectric stability. The ordered polarization in the bent AgBiP2Se6 monolayers can be well maintained at a temperature of 200 K in molecular dynamics simulations; by contrast, it is broken at only 100 K for their freestanding counterparts. These phenomena can be attributed to synergic effects from the asymmetric strain energy induced by a strain gradient and a reduced migration barrier of Ag ions from convex to concave surfaces. More interestingly, a ferroelectric bubble can be induced in the monolayer under biaxial compression strain. This mechano-ferroelectric coupling represents a new mechanism and feasible route towards stabilization and polarization flip in 2D ferroelectrics.

Study of Acoustic Emission Response to Vortex Shedding of a Bluff Body

Abstract: Acoustic emissions (AE) have been used to detect fluid flow disturbances such as leaks in pipes and turbulence. In such scenarios, fluid dynamics characteristics can be observed at a pipe wall using an AE sensor as a result of complex mechanical interactions. The purpose of this study is to understand the relationship between fluid dynamic force (lift force) at a circular bluff body inside a pipe, and the AE response to this force. Both experimental and numerical studies were conducted to understand this relationship. This investigation reveals that the generated lift force was weak. As a result, the pipe wall response in terms of deformation, velocity, and acceleration was small, and the AE sensor failed to detect the signals. The findings indicate that numerical study can be used as a guide to design AE condition monitoring strategies and to understand what type of disturbance profiles can and cannot be detected.