Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

Copper foil is the most promising catalyst for the synthesis of large-area, high-quality monolayer graphene. Experimentally, it has been found that the Cu substrate is semi-molten at graphene growth temperatures. In this study, based on a self-developed C-Cu empirical potential and density functional theory (DFT) methods, we performed systematic molecular dynamics simulations to explore the stability of graphene nanostructures, i.e., carbon nanoclusters and graphene nanoribbons, on semi-molten Cu substrates. Many atomic details observed in the classical MD simulations agree well with those seen in DFT-MD simulations, confirming the high accuracy of the C-Cu potential. Depending on the size of the graphene island, two different sunken-modes are observed: (i) graphene island sinks into the first layer of the metal substrate and (ii) many metal atoms surround the graphene island. Further study reveals that the sinking graphene leads to the unidirectional alignment and seamless stitching of the graphene islands, which explains the growth of large single-crystal graphene on Cu foil. This study deepens our physical insights into the CVD growth of graphene on semi-molten Cu substrate with multiple experimental mysteries well explained and provides theoretic references for the controlled synthesis of large-area single-crystalline monolayer graphene

Dependence of electronic and optical properties on a high-frequency field for carbon nanotubes

We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low temperatures, with particular emphasis on the features of high-frequency response. Using the standard nonequilibrium Green's function techniques, we examine the time-averaged density of states, the conductivity, the dielectric function and the electron energy loss spectra for the system with photon polarization parallel with the tunneling current direction, respectively. Through some numerical examples, it is shown that the density of states is strongly dependent on the incident electron energy, the strength and frequency of the applied field. For higher electron energies in comparison with lead-nanotube coupling energy, the system conductance decreases with increasing the field strength and increases with increasing the field frequency respectively, and shows some oscillation structures. Moreover, the optical functions for the system have also a rich structure with the variation of field frequency. It may demonstrate that this transport dependence on the external field parameters can be used to give the energy spectra information of carbon nanotubes and to detect the high-frequency microwave irradiation.Comment: 6 Revtex pages, 4 figures. to be appeared in JA

Elevated serum Activin A in chronic obstructive pulmonary disease with skeletal muscle wasting

OBJECTIVE: Muscle wasting contributes to the reduced quality of life and increased mortality in chronic obstructive pulmonary disease (COPD). Muscle atrophy in mice with cachexia was caused by Activin A binding to ActRIIB. The role of circulating Activin A leading to muscle atrophy in COPD remains elusive. METHODS: In the present study, we evaluated the relationship between serum levels of Activin A and skeletal muscle wasting in COPD patients. The expression levels of serum Activin A were measured in 78 stable COPD patients and in 60 healthy controls via ELISA, which was also used to determine the expression of circulating TNF-a levels. Total skeletal muscle mass (SMM) was calculated according to a validated formula by age and anthropometric measurements. The fat-free mass index (FFMI) was determined as the fat-free mass (FFM) corrected for body surface area. RESULTS: Compared to the healthy controls, COPD patients had upregulated Activin A expression. The elevated levels of Activin A were correlated with TNF-a expression, while total SMM and FFMI were significantly decreased in COPD patients. Furthermore, serum Activin A expression in COPD patients was negatively associated with both FFMI and BMI. CONCLUSION: The above results showed an association between increased circulating Activin A in COPD patients and the presence of muscle atrophy. Given our previous knowledge, we speculate that Activin A contributes to skeletal muscle wasting in COPD

Diagnosis of parapneumonic pleural effusion with serum and pleural fluid Activin A

Objective: The aim is to evaluate the diagnostic value of Activin A levels in serum and pleural fluid on Parapneumonic Pleural Effusion (PPE). Methods: The authors collected serum and pleural fluid from 86 PPE and 37 Non-PPE (NPPE) patients. Including Activin A, levels of biomarkers such as Lactate Dehydrogenase (LDH), Procalcitonin (PCT), and C-Reactive Protein (CRP) were measured. All factors were calculated for association with days after admission. The diagnostic potential of biomarkers on PPE was considered by Receiver Operating Characteristic (ROC) curve analysis. Results: Levels of Activin A in serum and pleural fluid of PPE patients were significantly higher than those of the NPPE patients. Moreover, concentrations of Activin A in pleural fluid showed a more obvious relevant days after admission. ROC curve analysis found that Activin A in pleural fluid had AUCs of 0.899 with 93% sensitivity and 84% specificity for PPE diagnosis. Conclusion: Activin A in pleural fluid correlated with disease severity could act to diagnose PPE

Promoting effect of Fe on supported Ni catalysts in CO2 methanation by in situ DRIFTS and DFT study

Bimetallic NiFe catalysts have emerged as a promising alternative to the traditional Ni catalysts for CO2 methanation. However, the promoting effect of Fe on the bimetallic catalysts remains ambiguous. In this study, a series of NiFe catalysts derived from hydrotalcite precursors were investigated. In situ x-ray diffraction (XRD) analysis revealed that small NiFe alloy particles were formed and remained stable during reaction. When Fe/Ni = 0.25, the alloy catalysts exhibited the highest CO2 conversion, CH4 selectivity and stability in CO2 methanation at low temperature of 250–350 °C. The in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) study indicated that the formate pathway was the most plausible reaction scheme on both Ni and NiFe alloy catalysts, while a moderate addition of Fe facilitated the activation of CO2 via hydrogenation to *HCOO. Density functional theory (DFT) calculations further demonstrated that the overall energy barrier for CH4 formation was lower on the alloy surface.publishedVersio

A novel low-temperature fabrication approach of composite phase change materials for high temperature thermal energy storage

Phase change materials (PCMs) are generally integrated into matrix materials to form shape-stabilized composite heat storage materials (HSMs) used for high temperature thermal energy storage applications. The conventional fabrication of composite HSMs is prevalently implemented at quite high temperatures, which is energy-intensive and narrows down the range of applicable PCMs because of thermal decomposition. Therefore, this paper establishes a novel fabrication approach to accomplish highly dense matrix to encapsulate PCMs at extremely low temperatures, based on the recently developed cold sintering process. The feasibility of the proposed approach was demonstrated by a case study of NaNO3/Ca(OH)2 composite HSMs. It was observed that the Ca(OH)2 matrix formed dense microstructure with obvious sintered boundaries and successfully encapsulated NaNO3 as PCM. The HSMs maintained stable macroscopic shape after hundreds of thermal cycles, and exhibited an energy storage efficiency of 59.48%, little leakage of PCM, and good thermal stability. Mechanical tests indicated that the HSMs possessed excellent mechanical properties when the sintering pressure is over 220 MPa. The discharging time of stored heat was presented through infrared thermography, and the heat storage capacity measured for the composite HSMs was over four times as high as those of typical solid storage materials of sensible heat, which demonstrated their excellent heat storage performances. The HSMs can be used in the form of packed bed or parallel channel with multi-layered heat storage, which is beneficial for efficiently utilizing solar heat and improving the performance of current energy storage system. This study therefore provides a novel route for energy-saving and low-carbon fabrication of shape-stabilized composite HSMs

Spin-dependent transport for armchair-edge graphene nanoribbons between ferromagnetic leads

We theoretically investigate the spin-dependent transport for the system of an armchair-edge graphene nanoribbon (AGNR) between two ferromagnetic (FM) leads with arbitrary polarization directions at low temperatures, where a magnetic insulator is deposited on the AGNR to induce an exchange splitting between spin-up and -down carriers. By using the standard nonequilibrium Green's function (NGF) technique, it is demonstrated that, the spin-resolved transport property for the system depends sensitively on both the width of AGNR and the polarization strength of FM leads. The tunneling magnetoresistance (TMR) around zero bias voltage possesses a pronounced plateau structure for system with semiconducting 7-AGNR or metallic 8-AGNR in the absence of exchange splitting, but this plateau structure for 8-AGNR system is remarkably broader than that for 7-AGNR one. Interestingly, the increase of exchange splitting $\Delta$ suppresses the amplitude of the structure for 7-AGNR system. However, the TMR is enhanced much for 8-AGNR system under the bias amplitude comparable to splitting strength. Further, the current-induced spin transfer torque (STT) for 7-AGNR system is systematically larger than that for 8-AGNR one. The findings here suggest the design of GNR-based spintronic devices by using a metallic AGNR, but it is more favorable to fabricate a current-controlled magnetic memory element by using a semiconducting AGNR.Comment: 8 pages, 8 figure

Transitional pulsatile flows with stenosis in a two-dimensional channel

Although blood flows are mostly laminar, transition to turbulence and flow separations are observed at curved vessels, bifurcations, or constrictions. It is known that wall-shear stress plays an important role in the development of atherosclerosis as well as in arteriovenous grafts. In order to help understand the behavior of flow separation and transition to turbulence in post-stenotic blood flows, an experimental study of transitional pulsatile flow with stenosis was carried out using time-resolved particle image velocimetry and a microelectromechanical systems wall-shear stress sensor at the mean Reynolds number of 1750 with the Womersley number of 6.15. At the start of the pulsatile cycle, a strong shear layer develops from the tip of the stenosis, increasing the flow separation region. The flow at the throat of the stenosis is always laminar due to acceleration, which quickly becomes turbulent through a shear-layer instability under a strong adverse pressure gradient. At the same time, a recirculation region appears over the wall opposite to the stenosis, moving downstream in sync with the movement of the reattachment point. These flow behaviors observed in a two-dimensional channel flow are very similar to the results obtained previously in a pipe flow. We also found that the behavior in a pulsating channel flow during the acceleration phase of both 25% and 50% stenosis cases is similar to that of the steady flow, including the location and size of post-stenotic flow separation regions. This is because the peak Reynolds number of the pulsatile flow is similar to that of the steady flow that is investigated. The transition to turbulence is more dominant for the 50% stenosis as compared to the 25% stenosis, as the wavelet spectra show a greater broadening of turbulence energy. With an increase in stenosis to 75%, the accelerating flow is directed toward the opposite wall, creating a wall jet. The shear layer from the stenosis bifurcates as a result of this, one moving with the flow separation region toward the upper wall and the other with the wall jet toward the bottom wall. Low wall-shear stress fluctuations are found at two post-stenotic locations in the channel flow – one immediately downstream of the stenosis over the top wall (stenosis side) inside the flow separation region, and the other in the recirculation region on the bottom wall (opposite side of the stenosis)