Related papers: An experimentally validated end-to-end framework f…
The development of new manufacturing techniques such as 3D printing have enabled the creation of previously infeasible chemical reactor designs. Systematically optimizing the highly parameterized geometries involved in these new classes of…
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
This study proposes a simple and practical approach based on in-vitro measurements and in-silico simulation using the likelihood-free Bayesian inference with the finite element method simultaneously for stochastic calibration and…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in…
A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated,…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The Multiphysics Object Oriented Simulation Environment (MOOSE) framework is a high-performance, open source, C++ finite element toolkit developed at Idaho National Laboratory. MOOSE was created with the aim of assisting domain scientists…
In this work, we propose a framework that constructs reduced order models for nonlinear structural mechanics in a nonintrusive fashion, and can handle large scale simulations. We identify three steps that are carried out separately in time,…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexity with respect to system sizes leads to prohibitive…