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A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
The uncertainty quantification (UQ) for partial differential equations (PDEs) with random parameters is important for science and engineering. Forward UQ quantifies the impact of random parameters on the solution or the quantity-of-interest…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
Rapid solidification experiments on thin film aluminum samples reveal the presence of lattice orientation gradients within crystallizing grains. To study this phenomenon, a single-component phase-field crystal (PFC) model that captures the…
This paper considers the computer model calibration problem and provides a general frequentist solution. Under the proposed framework, the data model is semi-parametric with a nonparametric discrepancy function which accounts for any…
The development of scramjet engines is an important research area for advancing hypersonic and orbital flights. Progress toward optimal engine designs requires accurate flow simulations together with uncertainty quantification. However,…
A novel simulation framework has been developed in this study for the direct numerical simulation of the aerodynamic breakup of a vaporizing drop. The interfacial multiphase flow with phase change is resolved using a consistent geometric…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
Purpose - This paper presents a first step toward developing a comprehensive methodology for fully resolved numerical simulations of fusion deposition modeling. Design/methodology/approach - A front-tracking/finite volume method previously…
Despite its numerical challenges, finite element method is used to compute viscous fluid flow. A consensus on the cause of numerical problems has been reached; however, general algorithms---allowing a robust and accurate simulation for any…
High-fidelity flow simulations are indispensable when analyzing systems exhibiting multiphase flow phenomena. The accuracy of multiphase flow simulations is strongly contingent upon the finest mesh resolution used to represent the…
An oxidation process is simulated for a bundle of metal tubes in a cross-flow. A fluid flow is governed by the incompressible Navier-Stokes equations. To describe the transport of oxygen, the corresponding convection-diffusion equation is…
Calculations of the Fourier transform of a constant quantity over an area or volume defined by polygons (connected vertices) are often useful in modeling wave scattering, or in fourier-space filtering of real-space vector-based volumes and…
Thermal multi-phase flow simulations are indispensable to understanding the multi-scale and multi-physics phenomena in metal additive manufacturing (AM) processes, yet accurate and robust predictions remain challenging. This book chapter…
The introduction of the Segment Anything Model (SAM) has paved the way for numerous semantic segmentation applications. For several tasks, quantifying the uncertainty of SAM is of particular interest. However, the ambiguous nature of the…
In this work, we propose a numerical approach for simulations of large deformations of interfaces in a level set framework. To obtain a fast and viable numerical solution in both time and space, temporal discretization is based on the…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Among metal additive manufacturing technologies, powder-bed fusion features very thin layers and rapid solidification rates, leading to long build jobs and a highly localized process. Many efforts are being devoted to accelerate simulation…
We present an ``equation-free'' multiscale approach to the simulation of unsteady diffusion in a random medium. The diffusivity of the medium is modeled as a random field with short correlation length, and the governing equations are cast…