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The node moving and multistage node enrichment adaptive refinement procedures are extended in mixed discrete least squares meshless (MDLSM) method for efficient analysis of elasticity problems. In the formulation of MDLSM method, mixed formulation is accepted to avoid second-order differentiation of shape functions and to obtain displacements and stresses simultaneously. In the refinement procedures, a robust error estimator based on the value of the least square residuals functional of the governing differential equations and its boundaries at nodal points is used which is inherently available from the MDLSM formulation and can efficiently identify the zones with higher numerical errors. The results are compared with the refinement procedures in the irreducible formulation of discrete least squares meshless (DLSM) method and show the accuracy and efficiency of the proposed procedures. Also, the comparison of the error norms and convergence rate show the fidelity of the proposed adaptive refinement procedures in the MDLSM method.

This work describes an algorithm and corresponding software for incorporating general nonlinear multiple-point equality constraints in a implicit sparse direct solver. It is shown that direct addressing of sparse matrices is possible in general circumstances, circumventing the traditional linear or binary search for introducing (generalized) constituents to a sparse matrix. Nested and arbitrarily interconnected multiple-point constraints are introduced by processing of multiplicative constituents with a built-in topological ordering of the resulting directed graph. A classification of discretization methods is performed and some re-classified problems are described and solved under this proposed perspective. The dependence relations between solution methods, algorithms and constituents becomes apparent. Fracture algorithms can be naturally casted in this framework. Solutions based on control equations are also directly incorporated as equality constraints. We show that arbitrary constituents can be used as long as the resulting directed graph is acyclic. It is also shown that graph partitions and orderings should be performed in the innermost part of the algorithm, a fact with some peculiar consequences. The core of our implicit code is described, specifically new algorithms for direct access of sparse matrices (by means of the clique structure) and general constituent processing. It is demonstrated that the graph structure of the second derivatives of the equality constraints are cliques (or pseudo-elements) and are naturally included as such. A complete algorithm is presented which allows a complete automation of equality constraints, avoiding the need of pre-sorting. Verification applications in four distinct areas are shown: single and multiple rigid body dynamics, solution control and computational fracture.

The point collocation method of finite spheres (PCMFS) is used to model the hyperelastic response of soft biological tissue in real time within the framework of virtual surgery simulation. The proper orthogonal decomposition (POD) model order reduction (MOR) technique was used to achieve reduced-order model of the problem, minimizing computational cost. The PCMFS is a physics-based meshfree numerical technique for real-time simulation of surgical procedures where the approximation functions are applied directly on the strong form of the boundary value problem without the need for integration, increasing computational efficiency. Since computational speed has a significant role in simulation of surgical procedures, the proposed technique was able to model realistic nonlinear behavior of organs in real time. Numerical results are shown to demonstrate the effectiveness of the new methodology through a comparison between full and reduced analyses for several nonlinear problems. It is shown that the proposed technique was able to achieve good agreement with the full model; moreover, the computational and data storage costs were significantly reduced.

This paper proposes an adaptive atomistic- continuum numerical method for quasi-static crack growth. The phantom node method is used to model the crack in the continuum region and a molecular statics model is used near the crack tip. To ensure self-consistency in the bulk, a virtual atom cluster is used to model the material of the coarse scale. The coupling between the coarse scale and fine scale is realized through ghost atoms. The ghost atom positions are interpolated from the coarse scale solution and enforced as boundary conditions on the fine scale. The fine scale region is adaptively enlarged as the crack propagates and the region behind the crack tip is adaptively coarsened. An energy criterion is used to detect the crack tip location. The triangular lattice in the fine scale region corresponds to the lattice structure of the (111) plane of an FCC crystal. The Lennard-Jones potential is used to model the atom–atom interactions. The method is implemented in two dimensions. The results are compared to pure atomistic simulations; they show excellent agreement.

A phantom-node method is developed for three-node shell elements to describe cracks. This method can treat arbitrary cracks independently of the mesh. The crack may cut elements completely or partially. Elements are overlapped on the position of the crack, and they are partially integrated to implement the discontinuous displacement across the crack. To consider the element containing a crack tip, a new kinematical relation between the overlapped elements is developed. There is no enrichment function for the discontinuous displacement field. Several numerical examples are presented to illustrate the proposed method.

This paper presents a strain smoothing procedure for the extended finite element method (XFEM). The resulting “edge-based” smoothed extended finite element method (ESm-XFEM) is tailored to linear elastic fracture mechanics and, in this context, to outperform the standard XFEM. In the XFEM, the displacement-based approximation is enriched by the Heaviside and asymptotic crack tip functions using the framework of partition of unity. This eliminates the need for the mesh alignment with the crack and re-meshing, as the crack evolves. Edge-based smoothing (ES) relies on a generalized smoothing operation over smoothing domains associated with edges of simplex meshes, and produces a softening effect leading to a close-to-exact stiffness, “super-convergence” and “ultra-accurate” solutions. The present method takes advantage of both the ES-FEM and the XFEM. Thanks to the use of strain smoothing, the subdivision of elements intersected by discontinuities and of integrating the (singular) derivatives of the approximation functions is suppressed via transforming interior integration into boundary integration. Numerical examples show that the proposed method improves significantly the accuracy of stress intensity factors and achieves a near optimal convergence rate in the energy norm even without geometrical enrichment or blending correction.

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.

In this study, an application of evolutionary multi-objective optimization algorithms on the optimization of sandwich structures is presented. The solution strategy is known as Elitist Non-Dominated Sorting Evolution Strategy (ENSES) wherein Evolution Strategies (ES) as Evolutionary Algorithm (EA) in the elitist Non-dominated Sorting Genetic algorithm (NSGA-II) procedure. Evolutionary algorithm seems a compatible approach to resolve multi-objective optimization problems because it is inspired by natural evolution, which closely linked to Artificial Intelligence (AI) techniques and elitism has shown an important factor for improving evolutionary multi-objective search. In order to evaluate the notion of performance by ENSES, the well-known study case of sandwich structures are reconsidered. For Case 1, the goals of the multi-objective optimization are minimization of the deflection and the weight of the sandwich structures. The length, the core and skin thicknesses are the design variables of Case 1. For Case 2, the objective functions are the fabrication cost, the beam weight and the end deflection of the sandwich structures. There are four design variables i.e., the weld height, the weld length, the beam depth and the beam width in Case 2. Numerical results are presented in terms of Paretooptimal solutions for both evaluated cases.

The distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layered black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations.

The lattice dynamics properties are investigated for twisting bilayer graphene. There are big jumps for the inter-layer potential at twisting angle θ=0° and 60°, implying the stability of Bernal-stacking and the instability of AA-stacking structures, while a long platform in [8,55]° indicates the ease of twisting bilayer graphene in this wide angle range. Significant frequency shifts are observed for the z breathing mode around θ=0° and 60°, while the frequency is a constant in a wide range [8,55]°. Using the z breathing mode, a mechanical nanoresonator is proposed to operate on a robust resonant frequency in terahertz range.

We perform both classical molecular dynamics simulations and beam model calculations to investigate the Young's modulus of kinked silicon nanowires (KSiNWs). The Young's modulus is found to be highly sensitive to the arm length of the kink and is essentially inversely proportional to the arm length. The mechanism underlying the size dependence is found to be the interplay between the kink angle potential and the arm length potential, where we obtain an analytic relationship between the Young's modulus and the arm length of the KSiNW. Our results provide insight into the application of this novel building block in nanomechanical devices.

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.

We investigate the thermal conductivity in the armchair and zigzag MoS2 nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal conductivity. Particularly, the thermal conductivity for the armchair MoS2 nanoribbon is about 673.6 Wm−1 K−1 in the armchair nanoribbon, and 841.1 Wm−1 K−1 in the zigzag nanoribbon at room temperature. By calculating the Caroli transmission, we disclose the underlying mechanism for this strong orientation dependence to be the fewer phonon transport channels in the armchair MoS2 nanoribbon in the frequency range of [150, 200] cm−1. Through the scaling of the phonon dispersion, we further illustrate that the thermal conductivity calculated for the MoS2 nanoribbon is esentially in consistent with the superior thermal conductivity found for graphene.

This paper presents several aspects of characterization of welding heat source parameters in Goldak’s double ellipsoidal model using Sysweld simulation of welding of two overlapping beads on a substrate steel plate. The overlap percentages ranged from 40% to 80% in increments of 10%. The new material properties of the fused metal were characterized using Weldware and their continuous cooling transformation curves. The convective and radiative heat transfer coefficients as well as the cooling time t8/5 were estimated using numerical formulations from relevant standards. The effects of the simulation geometry and mesh discretization were evaluated in terms of the factor F provided in Sysweld. Eventually, the parameters of Goldak’s double ellipsoidal heat source model were determined for the welding simulation of overlapping beads on the plate and the simulated bead geometry, extent of the molten pool and the HAZ were compared with the macrographs of cross-sections of the experimental weldments. The results showed excellent matching, thus verifying this methodology for determination of welding heat source parameters.

We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated the influence of the average grain size on the thermal conductivity of polycrystalline h-BN films at various temperatures. Using the EMD results, we constructed finite element models of polycrystalline h-BN sheets to probe the thermal conductivity of samples with larger grain sizes. Our multiscale investigations not only provide a general viewpoint regarding the heat conduction in h-BN films but also propose that polycrystalline h-BN sheets present high thermal conductivity comparable to monocrystalline sheets.

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.

We present an extended finite element formulation for dynamic fracture of piezo-electric materials. The method is developed in the context of linear elastic fracture mechanics. It is applied to mode I and mixed mode-fracture for quasi-steady cracks. An implicit time integration scheme is exploited. The results are compared to results obtained with the boundary element method and show excellent agreement.

This paper extends further the strain smoothing technique in finite elements to 8-noded hexahedral elements (CS-FEM-H8). The idea behind the present method is similar to the cell-based smoothed 4-noded quadrilateral finite elements (CS-FEM-Q4). In CSFEM, the smoothing domains are created based on elements, and each element can be further subdivided into 1 or several smoothing cells. It is observed that: 1) The CS-FEM using a single smoothing cell can produce higher stress accuracy, but insufficient rank and poor displacement accuracy; 2) The CS-FEM using several smoothing cells has proper rank, good displacement accuracy, but lower stress accuracy, especially for nearly incompressible and bending dominant problems. We therefore propose 1) an extension of strain smoothing to 8-noded hexahedral elements and 2) an alternative CS-FEM form, which associates the single smoothing cell issue with multi-smoothing cell one via a stabilization technique. Several numerical examples are provided to show the reliability and accuracy of the present formulation.

This paper presents a novel numerical procedure for computing limit and shakedown loads of structures using a node-based smoothed FEM in combination with a primal–dual algorithm. An associated primal–dual form based on the von Mises yield criterion is adopted. The primal-dual algorithm together with a Newton-like iteration are then used to solve this associated primal–dual form to determine simultaneously both approximate upper and quasi-lower bounds of the plastic collapse limit and the shakedown limit. The present formulation uses only linear approximations and its implementation into finite element programs is quite simple. Several numerical examples are given to show the reliability, accuracy, and generality of the present formulation compared with other available methods.

Paraffin Nanocomposites for Heat Management of Lithium-Ion Batteries: A Computational Investigation
(2016)

Lithium-ion (Li-ion) batteries are currently considered as vital components for advances in mobile technologies such as those in communications and transport. Nonetheless, Li-ion batteries suffer from temperature rises which sometimes lead to operational damages or may even cause fire. An appropriate solution to control the temperature changes during the operation of Li-ion batteries is to embed batteries inside a paraffin matrix to absorb and dissipate heat. In the present work, we aimed to investigate the possibility of making paraffin nanocomposites for better heat management of a Li-ion battery pack. To fulfill this aim, heat generation during a battery charging/discharging cycles was simulated using Newman’s well established electrochemical pseudo-2D model. We couple this model to a 3D heat transfer model to predict the temperature evolution during the battery operation. In the later model, we considered different paraffin nanocomposites structures made by the addition of graphene, carbon nanotubes, and fullerene by assuming the same thermal conductivity for all fillers. This way, our results mainly correlate with the geometry of the fillers. Our results assess the degree of enhancement in heat dissipation of Li-ion batteries through the use of paraffin nanocomposites. Our results may be used as a guide for experimental set-ups to improve the heat management of Li-ion batteries.

The concept of isogeometric analysis, where functions that are used to describe geometry in CAD software are used to approximate the unknown fields in numerical simulations, has received great attention in recent years. The method has the potential to have profound impact on engineering design, since the task of meshing, which in some cases can add significant overhead, has been circumvented. Much of the research effort has been focused on finite element implementations of the isogeometric concept, but at present, little has been seen on the application to the Boundary Element Method. The current paper proposes an Isogeometric Boundary Element Method (BEM), which we term IGABEM, applied to two-dimensional elastostatic problems using Non-Uniform Rational B-Splines (NURBS). We find it is a natural fit with the isogeometric concept since both the NURBS approximation and BEM deal with quantities entirely on the boundary. The method is verified against analytical solutions where it is seen that superior accuracies are achieved over a conventional quadratic isoparametric BEM implementation.

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.