相关论文: $\mu$2mech: a Software Package Combining Microstru…

Computational meshes, as a way to partition space, form the basis of much of PDE simulation technology, for instance for the finite element and finite volume discretization methods. In complex simulations, we are often driven to modify an…

Using an interface inserted in a background mesh is an alternative way of constructing a complex geometrical shape with a relative low meshing efforts. However, this process may require special treatment of elements cut by the interface.…

Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures…

Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…

We present megas, a new software tool that improves the simulation of the Micromegas gas detectors. Our tool offers the possibility to configure multiple arrangements with one or more layers of MM detectors. A series of simple commands can…

Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form…

We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…

In this article, we present an automated approach that would test for and discover the interoperability of CAD systems based on the approximately-invariant shape properties of their models. We further show that exchanging models in standard…

We develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of…

CoPreTHi is a Java based web application, which combines the results of methods that predict the location of transmembrane segments in protein sequences into a joint prediction histogram. Clearly, the joint prediction algorithm, produces…

Understanding the microstructural influence on the failure mechanisms in multi-phase materials calls for the identification of the worst-case scenario. This necessitates a statistical approach. By performing simulations directly based on…

The phase field model can accurately simulate the evolution of microstructures with complex morphologies, and it has been widely used for cell modeling in the last two decades. However, compared to other cellular models such as the…

Materials exhibit geometric structures across mesoscopic to microscopic scales, influencing macroscale properties such as appearance, mechanical strength, and thermal behavior. Capturing and modeling these multiscale structures is…

Phase field simulations play a key role in the understanding of microstructure evolution in additive manufacturing. However, they have been found extremely computationally expensive. One of the reasons is the small time step requirement to…

In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…

In this paper, we develop a novel unfitted multiscale framework that combines two separate scales represented by only one single computational mesh. Our framework relies on a mixed zooming technique where we zoom at regions of interest to…

The phase field fracture method is attracting significant interest. Phase field approaches have enabled predicting - on arbitrary geometries and dimensions - complex fracture phenomena such as crack branching, coalescence, deflection and…