Study on wrinkling in graphene under gradient shear by molecular dynamics simulation

The formation and development mechanisms of wrinkles in a rectangular single layer graphene sheet (SLGS) subjected to in-plane gradient shear displacements are investigated through molecular dynamics (MD) simulations. The growth and propagation process of the SLGS wrinkling is elucidated by the developing atomic out-of-plane displacements of the key atoms. It reveals that the shape of SLGS and loading condition have a significant effect on the SLGS wrinkling deformation. The dependences of the wrinkling amplitude, wavelength, and out-of-plane displacements on the applied gradient shear displacements are obtained with MD simulations. The effects of aspect ratio, temperature, and loading grads on wrinkling in graphene are also studied.     

Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene

In the present study, the radial thermal rectification and thermal conductivity of the graphene were investigated by non-equilibrium molecular dynamics simulation and then corrected by quantum correction to make it closer to the fact. The Optimised three-body Tersoff potential is employed in order to simulate the interactions between the carbon atoms in the graphene sheet. A circular region in the centre and the one at the graphene edge are selected as hot and cold bath to generate radial temperature gradient. It is observed that the heat current passes through radially inward direction than outward with the same temperature gradient and hence there is a radial thermal rectification in graphene. Also, temperature distribution and heat flux are theoretically introduced as a function of distance from the graphene centre and then it is confirmed by the molecular dynamics simulation data. Finally, the influence of temperature gradient and size of graphene on radial thermal rectification and the impact of size on the radial thermal conductivity is investigated.     

2D Crystals Significantly Enhance the Performance of a Working Fuel Cell

2D atomic crystals such as single layer graphene (SLG) and hexagonal boron nitride (hBN) have been shown to be “unexpectedly permeable” to hydrogen ions under ambient conditions with the proton conductivity rising exponentially with temperature. Here, the first successful addition of SLG made by a chemical vapor deposition (CVD) method is shown to an operational direct methanol fuel cell significantly enhancing the performance of the cell once the temperature is raised above 60 °C, the temperature at which the proton conductivity of SLG is higher than the Nafion membrane on which it is mounted. Above this temperature, the resistance to proton transport of the system is not affected by the graphene but the barrier properties of graphene inhibit methanol crossover. The performance of the fuel cell is shown to increase linearly with coverage of SLG above this temperature. Results show that the maximum power density is increased at 70 °C by 45% in comparison to the standard membrane electrode assembly without graphene. In addition, a membrane with CVD hBN shows enhanced performance across the entire temperature range due to better proton conductivity at lower temperatures.     

Transmural mechanics at left ventricular epicardial pacing site

Left ventricular (LV) epicardial pacing acutely reduces wall thickening at the pacing site. Because LV epicardial pacing also reduces transverse shear deformation, which is related to myocardial sheet shear, we hypothesized that impaired end-systolic wall thickening at the pacing site is due to reduction in myocardial sheet shear deformation, resulting in a reduced contribution of sheet shear to wall thickening. We also hypothesized that epicardial pacing would reverse the transmural mechanical activation sequence and thereby mitigate normal transmural deformation. To test these hypotheses, we investigated the effects of LV epicardial pacing on transmural fiber-sheet mechanics by determining three-dimensional finite deformation during normal atrioventricular conduction and LV epicardial pacing in the anterior wall of normal dog hearts in vivo. Our measurements indicate that impaired end-systolic wall thickening at the pacing site was not due to selective reduction of sheet shear, but rather resulted from overall depression of fiber-sheet deformation, and relative contributions of sheet strains to wall thickening were maintained. These findings suggest lack of effective end-systolic myocardial deformation at the pacing site, most likely because the pacing site initiates contraction significantly earlier than the rest of the ventricle. Epicardial pacing also induced reversal of the transmural mechanical activation sequence, which depressed sheet extension and wall thickening early in the cardiac cycle, whereas transverse shear and sheet shear deformation were not affected. These findings suggest that normal sheet extension and wall thickening immediately after activation may require normal transmural activation sequence, whereas sheet shear deformation may be determined by local anatomy.     

Low Electron Scattering Potentials in High Performance Mg2Si0.45Sn0.55 Based Thermoelectric Solid Solutions with Band Convergence

Understanding the electron and phonon transport characteristics is crucial for designing and developing high performance thermoelectric materials. Weak scattering effects on charge carriers, characterized by deformation potential and alloy scattering potential, are favorable for thermoelectric solid solutions to enable high carrier mobility and thereby promising thermoelectric performance. Mg₂(Si,Sn) solid solutions have attracted much attention due to their low cost and environmental compatibility. Usually, their high thermoelectric performance with ZT ～ 1 is ascribed to the band convergence and reduced lattice thermal conductivity caused by alloying. In this work, both a low deformation potential Ξ = 13 eV and a low alloy scattering potential U = 0.7 eV are found for the thermoelectric alloys by characterizing and modeling of thermoelectric transport properties. The band convergence is also verified by the increased density‐of‐states effective mass. It is proposed that, in addition to band convergence and reduced lattice thermal conductivity, the low deformation potential and alloy scattering potential are additional intrinsic features that contribute to the high thermoelectric performance of the solid solutions.     

Cellular Events of Wrinkled Blastula Formation and the Influence of the Fertilization Envelope on Wrinkling in the Seastar Patiriella exigua

Like many echinoderms, the seastar, Patiriella exigua has a wrinkled blastula rather than the smooth-walled blastula typical of most phyla. The cellular events of wrinkled blastula formation in P. exigua were documented using light, confocal and electron microscopy. Wrinkled blastulae have a highly infolded epithelium. Prior to wrinkling, the blastomeres are cuboidal with lipid droplets and yolk granules distributed throughout their cytoplasm. During wrinkling, the cells become columnar and the lipid and yolk reserves become redistributed to the basal and apical ends of the cells, respectively. Gastrulae have a tall columnar epithelium, with a basal accumulation of lipid. Interdigitation of numerous cell projections, including short lateral processes, basal lamellipodia and apical filopodia, assists in maintaining epithelial integrity during wrinkling. Apical filopodia have not been observed in other echinoderm embryos. Although 1 M urea caused elevation of the fertilization envelope, the embryos did not expand into the newly-created space. This is suggested to be due to the adhesive properties of the hyaline layer. Embryos removed from their envelope were enlarged with shallower and fewer wrinkles compared with controls. It appears that the integrity of the hyaline layer and fertilization envelope both influence the compact wrinkled profile of P. exigua blastulae.     

Heat transfer simulation using energy conservative dissipative particle dynamics

Dissipative particle dynamics with energy conservation (eDPD) was used to investigate conduction heat transfer in two dimensions under steady-state condition. Various types of boundary condition were implemented to the conduction domain. Besides, 2D conduction with internal heat generation was studied and the heat generation term was used to measure the thermal conductivity and diffusivity of the eDPD system. The boundary conditions used include both the Neumann and Dirichlet boundary conditions. The Neumann boundary condition was applied via adiabatic surfaces and surfaces exposed to convection heat transfer. The DPD simulations were compared to analytical solutions and finite-difference techniques. It was found that DPD appropriately predicts the temperature distribution in the conduction regime. Details of boundary condition implementation and thermal diffusivity measurement are also described in this paper.     

Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study

Motivated by the great advance in graphene hydroxide—a versatile material with various applications—we performed density functional theory (DFT) calculations to study the functionalization of the two-dimensional hexagonal boron nitride (h-BN) sheet with hydroxyl (OH) radicals, which has been achieved experimentally recently. Particular attention was paid to searching for the most favorable site(s) for the adsorbed OH radicals on a h-BN sheet and addressing the roles of OH radical coverage on the stability and properties of functionalized h-BN sheet. The results indicate that, for an individual OH radica, the most stable configuration is that it is adsorbed on the B site of the h-BN surface with an adsorption energy of ?0.88 eV and a magnetic moment of 1.00 μ_B. Upon adsorption of more than one OH radical on a h-BN sheet, however, these adsorbates prefer to adsorb in pairs on the B and its nearest N atoms from both sides of h-BN sheet without magnetic moment. An energy diagram of the average adsorption energy of OH radicals on h-BN sheet as a function of its coverage indicates that when the OH radical coverage reaches to 60 %, the functionalized h-BN sheet is the most stable among all studied configurations. More importantly, this configuration exhibits good thermal and dynamical stability at room temperature. Owing to the introduction of certain impurity levels, the band gap of h-BN sheet gradually decreases with increasing OH coverage, thereby enhancing its electrical conductivity.

Conformation of graphene folding around single-walled carbon nanotubes

The low bending rigidity of graphene facilitates the formation of folds into the structure. This curvature change affects the reactivity and electron transport of the sheet. One novel extension of this is the intercalation of small molecules into these folds. We construct a model incorporating a single-walled carbon nanotube into a sheet of folded graphene. Variational calculus techniques are employed to determine the minimum energy structure and the resulting curves are shown to agree well with molecular dynamics study.

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Graphical Abstract Using calculus of variations, the elastic bending energy and van der Waals energy are minimised giving rise to Euler-Lagrange equation for which analytical solutions are derived to determine the optimal curved sturctures of graphene wrapped around carbon nanotubes . Overall agreement between the analytical solutions (with different values of bending rigidities) and results from molecular dynamics simulations (grey) is shown here for (6,6), (8,8) and (10,10) armchair nanotubes, respectively.

     

Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study

Thermal conductivities of graphene-like silicon and carbon hybrid nanostructures with silicon atom percentages varying from 0?% (graphene) to 100?% (silicene) are investigated using the reserve non-equilibrium molecular dynamic (RNEMD) method and Tersoff bond order potentials. The thermal conductivity of graphene is dramatically reduced with increasing silicon concentration, and the reduction appears to be related more to the topological structures formed than the amount of doped silicon atoms present. The reduction is collectively contributed to by reduced phonon group velocities (v), phonon free paths (l ( ∞ )), and the specific heat capacity (c) of the material. For systems with high symmetry, thermal conductivity is mainly influenced by v and c. For systems with low symmetry, thermal conductivity is dominated by l ( ∞ ); such materials are also more direction-dependent on thermal flux than highly symmetric materials.     

Application of artificial intelligence technique for modelling elastic properties of 2D nanoscale material

A novel computational approach is proposed to investigate the shear modulus of graphene nanostructures. In this approach, the factors that affect the shear modulus of graphene structures are analysed using an integrated artificial intelligence (AI) cluster comprising molecular dynamics (MD) and gene expression programming. The MD-based-AI approach has the ability to formulate the explicit relationship of shear modulus graphene nanostructure with respect to aspect ratio, temperature, number of atomic planes and vacancy defects. In addition, the shear modulus of graphene predicted using an integrated MD-based-AI model is in good agreement with that of experimental results obtained from the literature. The sensitivity and parametric analysis were further conducted to find out specific influence and variation of each of the input system parameters on the shear modulus of two graphene structures. It was found that the number of defects has the most dominating influence on the shear modulus of graphene nanostructure.     

Mechanical properties of pristine and nanoporous graphene

We present molecular dynamics simulations of monolayer graphene under uniaxial tensile loading. The Morse, bending angle, torsion and Lennard-Jones potential functions are adopted within the mdFOAM library in the OpenFOAM software, to describe the molecular interactions in graphene. A well-validated graphene model using these set of potentials is not yet available. In this work, we investigate the accuracy of the mechanical properties of graphene when derived using these simpler potentials, compared to the more commonly used complex potentials such as the Tersoff-Brenner and AIREBO potentials. The computational speed up of our approach, which scales O(1.5N), where N is the number of carbon atoms, enabled us to vary a larger number of system parameters, including graphene sheet orientation, size, temperature and concentration of nanopores. The resultant effect on the elastic modulus, fracture stress and fracture strain is investigated. Our simulations show that graphene is anisotropic, and its mechanical properties are dependant on the sheet size. An increase in system temperature results in a significant reduction in the fracture stress and strain. Simulations of nanoporous graphene were created by distributing vacancy defects, both randomly and uniformly, across the lattice. We find that the fracture stress decreases substantially with increasing defect density. The elastic modulus was found to be constant up to around 5% vacancy defects, and decreases for higher defect densities.     

Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations

The melt curve and the liquid-state transport properties shear viscosity, self-diffusion coefficient and thermal conductivity of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were predicted using all-atom molecular dynamics simulations. The TATB melt curve was obtained using solid–liquid coexistence simulations and is in good accord with the Simon–Glatzel equation. The temperature dependencies of the shear viscosity and self-diffusion coefficient are predicted to obey Arrhenius behaviour for pressures up to P = 20 kbar. The thermal conductivity has a linear temperature dependence for P < 15 kbar and a linear density (ρ) dependence for ρ > 1200 kg m^?3. At similar densities the shear viscosity of liquid TATB is close to the predictions for liquid nitromethane [58] but lower than the predictions for liquid HMX [24] and RDX [59]. The self-diffusion coefficient for TATB is predicted to be higher than predictions for nitromethane, HMX and RDX at similar densities. The conductivity of TATB is ≈20% greater than the conductivity of liquid HMX at a given density.     

The Effects of Thermal Radiation on an Unsteady MHD Axisymmetric Stagnation-Point Flow over a Shrinking Sheet in Presence of Temperature Dependent Thermal Conductivity with Navier Slip

In this paper, the magnetohydrodynamic (MHD) axisymmetric stagnation-point flow of an unsteady and electrically conducting incompressible viscous fluid in with temperature dependent thermal conductivity, thermal radiation and Navier slip is investigated. The flow is due to a shrinking surface that is shrunk axisymmetrically in its own plane with a linear velocity. The magnetic field is imposed normally to the sheet. The model equations that describe this fluid flow are solved by using the spectral relaxation method. Here, heat transfer processes are discussed for two different types of wall heating; (a) a prescribed surface temperature and (b) a prescribed surface heat flux. We discuss and evaluate how the various parameters affect the fluid flow, heat transfer and the temperature field with the aid of different graphical presentations and tabulated results.     

Heat transport in laminar flow of erythrocyte suspensions.

Measurements of thermal conductivity were made in laminar flow of dog and turkey erythrocyte suspensions in a stainless stell tube of about 1 mm ID. These measurements were independent of the shear rate, showing that the red cell motion relative to plasma in flowing blood had no effect on the heat transfer. Measurements of thermal conductivity were further made in suspensions of polystyrene spheres of 100 mum and were found to be dependent upon the shear rate. The Graetz solution corresponding to uniform wall temperature was used for determining the value of thermal conductivity in an apparatus calibrated with tap water. The overall accuracy of the results is within 10%. A model based on the particle rotation with the entrained fluid is proposed. It is pointed out that the diffusion of platelets, red cells, and possibly plasma proteins (such as fibrinogen) will be augmented if they happen to be in the hydrodynamic field of rotating erythrocytes.     

Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation

A comparative study was conducted to determine the effects of graphene and carbon nanotubes on the thermo-mechanical properties of asphalt binder using molecular simulations and experiments. Micro-morphology of graphene and carbon nanotubes was measured by scanning electron microscopy. Thermal stability and glass transition temperature were investigated by differential scanning calorimeter. Simulation results indicated that the T_g had slightly changed for graphene-modified asphalt (GMA) and carbon nanotubes-modified asphalt (CNsMA) and that the thermal expansion coefficients and thermal conductivity increased along with the adding amount of graphene or carbon nanotubes. The T_g calculated by density–temperature method was closer than the experimental T_g and the T_g decreased in the order of CNsMA, GMA and asphalt. Young’s modulus of asphalt, GMA and CNsMA were 9.2658, 25.7563 and 17.8249 GPa at 298 K, respectively, which indicated that thermo-mechanical properties of asphalt showed considerable improvements after the addition of graphene or carbon nanotubes, and carbon nanotubes-modified asphalt and GMA were promising candidates for the future modified asphalt.     

Measurement of the Thermal Conductivity of Unfrozen and Frozen Food Materials by a Steady State Method with Coaxial Dual-cylinder Apparatus

Coaxial dual-cylinder apparatus was used to measure the effective thermal conductivity of aqueous solutions of glucose, sucrose, gelatin and egg albumin over a temperature range from –20° to 20°C by the steady state method. The accuracy of the apparatus was confirmed by testing with water and ice. The effective thermal conductivity decreased with an increase in the total solid content in both the frozen and unfrozen states. In the unfrozen state, the effective thermal conductivity was slightly dependent on temperature. In the frozen state, however, the effective thermal conductivity was strongly dependent on temperature; lower temperatures gave higher effective thermal conductivity, reflecting the increase in the ice fration. For the unfrozen samples, the intrinsic thermal conductivity of each solid component was calculated by heat transfer models. All the models tested, series, parallel and Maxwell–Eucken, were equally applicable to describe the heat conduction in the unfrozen state. In the frozen state, however, the strong temperature dependency of the effective thermal conductivity suggests that the effect of the temperature dependency of the ice fraction should be incorporated into theoretical models.     

The effect of high concentrations and orientations of Stone–Wales defects on the thermal conductivity of graphene nanoribbons

The influence of the orientations and concentrations of the Stone–Wales (SW) defects on the thermal conductivity of zigzag and armchair graphene nanoribbons (GNRs) is explored using the reverse non-equilibrium molecular dynamics method. The results show that the thermal conductivity of GNRs with two different chirality cases reaches the minimum in the range of 0.1–0.7% defect concentration. Beyond a critical value of the SW defect concentration, the thermal conductivity increases with the increase in SW concentration for both zigzag and armchair GNRs. It is shown that at high concentrations of the SW defects, the thermal conductivity of zigzag GNRs with Type II defects is larger than the GNRs with Type I defects. Finally, the dependence of the SW defect concentration and orientation on the power spectra overlaps have also been explored.     

WRINKLED BLASTULA OF THE SEA-STAR,ASTERINA MINOR HAYASHI*

In naturally raised embryos of Asterina minor, the changes of internal structure during the wrinkled blastula stage were followed. Eight hours after spawning, blastomeres on the surface of the coeloblastula drop into the blastocoel and eventually form multiple invaginations of the blastodermal layer. Four and a half hours after the commencement of wrinkling, the blastocoel appears to be filled by the developed invaginations. The invaginations then decrease in number and complexity, and 11.5 hr thereafter the wrinkled blastula stage ends, although gastrulation takes place before the complete disappearance of the wrinkle-invaginations.