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Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications.
The production of a desired product needs an effective use of the experimental model. The present study proposes an extreme learning machine (ELM) and a support vector machine (SVM) integrated with the response surface methodology (RSM) to solve the complexity in optimization and prediction of the ethyl ester and methyl ester production process. The novel hybrid models of ELM-RSM and ELM-SVM are further used as a case study to estimate the yield of methyl and ethyl esters through a trans-esterification process from waste cooking oil (WCO) based on American Society for Testing and Materials (ASTM) standards. The results of the prediction phase were also compared with artificial neural networks (ANNs) and adaptive neuro-fuzzy inference system (ANFIS), which were recently developed by the second author of this study. Based on the results, an ELM with a correlation coefficient of 0.9815 and 0.9863 for methyl and ethyl esters, respectively, had a high estimation capability compared with that for SVM, ANNs, and ANFIS. Accordingly, the maximum production yield was obtained in the case of using ELM-RSM of 96.86% for ethyl ester at a temperature of 68.48 °C, a catalyst value of 1.15 wt. %, mixing intensity of 650.07 rpm, and an alcohol to oil molar ratio (A/O) of 5.77; for methyl ester, the production yield was 98.46% at a temperature of 67.62 °C, a catalyst value of 1.1 wt. %, mixing intensity of 709.42 rpm, and an A/O of 6.09. Therefore, ELM-RSM increased the production yield by 3.6% for ethyl ester and 3.1% for methyl ester, compared with those for the experimental data.
Biodiesel, as the main alternative fuel to diesel fuel which is produced from renewable and available resources, improves the engine emissions during combustion in diesel engines. In this study, the biodiesel is produced initially from waste cooking oil (WCO). The fuel samples are applied in a diesel engine and the engine performance has been considered from the viewpoint of exergy and energy approaches. Engine tests are performed at a constant 1500 rpm speed with various loads and fuel samples. The obtained experimental data are also applied to develop an artificial neural network (ANN) model. Response surface methodology (RSM) is employed to optimize the exergy and energy efficiencies. Based on the results of the energy analysis, optimal engine performance is obtained at 80% of full load in presence of B10 and B20 fuels. However, based on the exergy analysis results, optimal engine performance is obtained at 80% of full load in presence of B90 and B100 fuels. The optimum values of exergy and energy efficiencies are in the range of 25–30% of full load, which is the same as the calculated range obtained from mathematical modeling.
The derivation of nonlocal strong forms for many physical problems remains cumbersome in traditional methods. In this paper, we apply the variational principle/weighted residual method based on nonlocal operator method for the derivation of nonlocal forms for elasticity, thin plate, gradient elasticity, electro-magneto-elasticity and phase-field fracture method. The nonlocal governing equations are expressed as an integral form on support and dual-support. The first example shows that the nonlocal elasticity has the same form as dual-horizon non-ordinary state-based peridynamics. The derivation is simple and general and it can convert efficiently many local physical models into their corresponding nonlocal forms. In addition, a criterion based on the instability of the nonlocal gradient is proposed for the fracture modelling in linear elasticity. Several numerical examples are presented to validate nonlocal elasticity and the nonlocal thin plate.
Meshfree methods (MMs) such as the element free Galerkin (EFG)method have gained popularity because of some advantages over other numerical methods such as the finite element method (FEM). A group of problems that have attracted a great deal of attention from the EFG method community includes the treatment of large deformations and dealing with strong discontinuities such as cracks. One efficient solution to model cracks is adding special enrichment functions to the standard shape functions such as extended FEM, within the FEM context, and the cracking particles method, based on EFG method. It is well known that explicit time integration in dynamic applications is conditionally stable. Furthermore, in enriched methods, the critical time step may tend to very small values leading to computationally expensive simulations. In this work, we study the stability of enriched MMs and propose two mass-lumping strategies. Then we show that the critical time step for enriched MMs based on lumped mass matrices is of the same order as the critical time step of MMs without enrichment. Moreover, we show that, in contrast to extended FEM, even with a consistent mass matrix, the critical time step does not vanish even when the crack directly crosses a node.
A simple multiscale analysis framework for heterogeneous solids based on a computational homogenization technique is presented. The macroscopic strain is linked kinematically to the boundary displacement of a circular or spherical representative volume which contains the microscopic information of the material. The macroscopic stress is obtained from the energy principle between the macroscopic scale and the microscopic scale. This new method is applied to several standard examples to show its accuracy and consistency of the method proposed.
In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nano-particles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s. Results for three different structures are compared to examine the most critical factors in the perforation and resistance force during the impact. To analyze the perforation and impact resistance, kinetic energy and displacement time history of the projectile as well as perforation resistance force of the projectile are investigated.
Interestingly, although the elasticity module and tensile strength of the graphene are by almost five times higher than those of MoS2, the results demonstrate that 1T and 2H-MoS2 phases are more resistive to the impact loading and perforation than graphene. For the MoS2nanosheets, we realize that the 2H phase is more resistant to impact loading than the 1T counterpart.
Our reactive molecular dynamics results highlight that in addition to the strength and toughness, atomic structure is another crucial factor that can contribute substantially to impact resistance of 2D materials. The obtained results can be useful to guide the experimental setups for the nanopore creation in MoS2or other 2D lattices.