相关论文: TribChem: a Software for the First-principles, Hig…
In digital timber construction, scanning technologies and point cloud data are widely used due to the accessibility of affordable 3D sensors, photogrammetry, and user-friendly CAD tools. While typically not employed for accuracy checks in…
One of the major issues in the computational mechanics is to take into account the geometrical complexity. To overcome this difficulty and to avoid the expensive mesh generation, geometrically unfitted methods, i.e. the numerical methods…
Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous environments pose major challenges for quantum-accurate,…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
Scientific workflows are a cornerstone of modern scientific computing. They are used to describe complex computational applications that require efficient and robust management of large volumes of data, which are typically stored/processed…
This article presents MuMFiM, an open source application for multiscale modeling of fibrous materials on massively parallel computers. MuMFiM uses two scales to represent fibrous materials such as biological network materials (extracellular…
Direct pore scale simulations of two-fluid flow on digital rock images provide a promising tool to understand the role of surface wetting phenomena on flow and transport in geologic reservoirs. We present computational protocols that mimic…
Spreadsheet engineering adapts the lessons of software engineering to spreadsheets, providing eight principles as a framework for organizing spreadsheet programming recommendations. Spreadsheets raise issues inadequately addressed by…
Woven fabric materials are widely used in rendering applications, yet designing realistic examples typically involves multiple stages, requiring expertise in weaving principles and texture authoring. Recent advances have explored diffusion…
MFEM is an open-source, lightweight, flexible and scalable C++ library for modular finite element methods that features arbitrary high-order finite element meshes and spaces, support for a wide variety of discretization approaches and…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
The Transfer Matrix Method (TMM) has become a prominent tool for the optical simulation of thin$-$film solar cells, particularly among researchers specializing in organic semiconductors and perovskite materials. As the commercial viability…
Discovering materials with desirable properties in an efficient way remains a significant problem in materials science. Many studies have tackled this problem by using different sets of information available about the materials. Among them,…
In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…
GPUs are now used for a wide range of problems within HPC. However, making efficient use of the computational power available with multiple GPUs is challenging. The main challenges in achieving good performance are memory layout, affecting…
Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains elusive. Classical methods like Kinetic Monte Carlo ensure…
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…
A thermal simulation methodology is developed for interconnects enabled by a data-driven learning algorithm accounting for variations of material properties, heat sources and boundary conditions (BCs). The methodology is based on the…
Dynamic models, particularly rate-dependent models, have proven effective in capturing the key phenomenological features of frictional processes, whilst also possessing important mathematical properties that facilitate the design of control…