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We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
We investigate the numerical implementation of functionally graded properties in the context of the finite element method. The macroscopic variation of elastic properties inherent to functionally graded materials (FGMs) is introduced at the…
In electromagnetic simulations of magnets and machines one is often interested in a highly accurate and local evaluation of the magnetic field uniformity. Based on local post-processing of the solution, a defect correction scheme is…
Amphiphilic molecules spontaneously form self-assembled structures of various shapes depending on their molecular structures, the temperature, and other physical conditions. The functionalities of these structures are dictated by their…
In this work, we employ the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) to solve the problem of linear heterogeneous poroelasticity with coefficients of high contrast. The proposed method makes use…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
This study presents a novel approach to predicting mechanical properties of Additive Friction Stir Deposited (AFSD) aluminum alloy walled structures using biomimetic machine learning. The research combines numerical modeling of the AFSD…
We study an element agglomeration coarsening strategy that requires data redistribution at coarse levels when the number of coarse elements becomes smaller than the used computational units (cores). The overall procedure generates coarse…
Atomically thin polycrystalline transition-metal dichalcogenides (TMDs) are relevant to both fundamental science investigation and applications. TMD thin-films present uniquely difficult challenges to effective nanoscale crystalline…
It is known that the solution of a conservative steady-state two-sided fractional diffusion problem can exhibit singularities near the boundaries. As consequence of this, and due to the conservative nature of the problem, we adopt a finite…
In this paper, the first large-scale application of multiscale-spectral generalized finite element methods (MS-GFEM) to composite aero-structures is presented. The crucial novelty lies in the introduction of A-harmonicity in the local…
A novel medium Mn steel of composition Fe-12Mn-4.8Al-2Si-0.32C-0.3V was manufactured with 1.09 GPa yield strength, 1.26 GPa tensile strength and 54% elongation. The thermomechanical process route was designed to be industrially translatable…
Additive manufacturing (AM) offers an unprecedented opportunity for the quick production of complex shaped parts directly from a powder precursor. But its application to functional materials in general and magnetic materials in particular…
In this study, a coarse-graining framework for discrete models is formulated on the basis of multiscale homogenization. The discrete model considered in this paper is the Lattice Discrete Particle Model (LDPM), which simulates concrete at…
Constructing precise micro-nano metal patterns on complex three-dimensional (3D) plastic parts allows the fabrication of functional devices for advanced applications. However, this patterning is currently expensive and requires complex…
The oversampling multiscale finite element method (MsFEM) is one of the most popular methods for simulating composite materials and flows in porous media which may have many scales. But the method may be inapplicable or inefficient in some…
The architectures of biological hard materials reveal finely tailored complex assemblies of mineral crystals. Numerous recent studies associate the design of these local assemblies with impressive macroscopic response. Reproducing such…
We devised a general heterogeneous microstructural design methodology applied to a specific material system, elasto-electro-active piezoelectric ceramic embedded plastics, which has great potential in sensing, 5G communication, and energy…
Cut finite element method (CutFEM) based approaches towards challenging fluid-structure interaction (FSI) are proposed. The different considered methods combine the advantages of competing novel Eulerian (fixed-grid) and established…
Science-based simulation tools such as Finite Element (FE) models are routinely used in scientific and engineering applications. While their success is strongly dependent on our understanding of underlying governing physical laws, they…