相关论文: Force Matching and Iterative Boltzmann Inversion C…
A new family of mixed finite element methods$-$compatible-strain mixed finite element methods (CSFEMs)$-$are introduced for three-dimensional compressible and incompressible nonlinear elasticity. A Hu-Washizu-type functional is extremized…
In this work, we extend the recently proposed adaptive phase field method to model fracture in orthotropic functionally graded materials (FGMs). A recovery type error indicator combined with quadtree decomposition is employed for adaptive…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
The study is devoted to the geometrically nonlinear simulation of fiber-reinforced composite structures. The applicability of the multiplicative approach to the simulation of viscoelastic properties of a composite material is assessed,…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
In this paper, the impact behaviour of composite laminates is investigated, and their potential for ballistic protection assessed, as a function of the reinforcing materials and structures for three representative fibre-reinforced epoxy…
Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and functionalities. For many of their applications the mechanical…
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated to MOF…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
While the lattice Boltzmann method (LBM) has proven robust in areas like general fluid dynamics, heat transfer, and multiphase modeling, its application to mass transfer has been limited. Current modeling strategies often oversimplify the…
Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the…
The complex nature of inertial confinement fusion (ICF) experiments results in a very large number of experimental parameters that are only known with limited reliability. These parameters, combined with the myriad physical models that…
Microstructured optical fibers (MOFs) are one of the most exciting recent developments in fiber optics. A MOF usually consists of a hexagonal arrangement of air holes running down the length of a silica fiber surrounding a central core of…
Conformal field theory (CFT) is an extremely powerful tool for explicitly computing critical exponents and correlation functions of statistical mechanics systems at a second order phase transition, or of condensed matter systems at a…
The mechanical properties of metal matrix fiber-reinforced composites depend on many aspects of their structure in a complicated way. In this paper, we propose a \emph{minimalistic} approach to study interface debonding, matrix cracking,…
Recently, Ref. [1] reformulated magic-angle twisted bilayer graphene (MATBG) as a topological heavy fermion problem, and used this reformulation to provide a deeper understanding for the correlated phases at integer fillings. In this work,…
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…
Scale-free phase-field approach (PFA) at large strains and corresponding finite element method (FEM) simulations for multivariant martensitic phase transformation (PT) from cubic Si I to tetragonal Si II in a polycrystalline aggregate are…
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system…