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Cryogenic electron microscopy (cryo-EM) provides a unique opportunity to study the structural heterogeneity of biomolecules. Being able to explain this heterogeneity with atomic models would help our understanding of their functional…
For atoms and crystals with an ideal symmetry, the optical selection rules for electronic transitions are well covered in physics textbooks. However, in studies of material systems one often encounters systems with a weakly distorted…
Nucleation plays a critical role in many physical and biological phenomena ranging from crystallization, melting and evaporation to the formation of clouds and the initiation of neurodegenerative diseases. However, nucleation is a…
This paper presents an extension of the discrete element method using a phase-field formulation to incorporate grain shape and its evolution. The introduction of a phase variable enables an effective representation of grain geometry and…
The development of a Large Airfoil Model (LAM), a transformative approach for answering technical questions on airfoil aerodynamics, requires a vast dataset and a model to leverage it. To build this foundation, a novel probabilistic machine…
Grain boundaries (GBs) are planar lattice defects that govern the properties of many types of polycrystalline materials. Hence, their structures have been investigated in great detail. However, much less is known about their chemical…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
At elevated temperature environments, elastic structures experience a change of the stress-free state of the body that can strongly influence the optimal topology of the structure. This work presents level-set based topology optimization of…
This paper provides an extended level set (X-LS) based topology optimiza- tion method for multi material design. In the proposed method, each zero level set of a level set function {\phi}ij represents the boundary between materials i and j.…
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evaluating vibrational entropy are computationally intensive,…
Metallic nanoparticles, liquefied by fast laser irradiation, go through a rapid change of shape attempting to minimize their surface energy. The resulting nanodrops may be ejected from the substrate when the mechanisms leading to dewetting…
The versatile physical properties of heterogeneous materials are intimately related to their complex microstructures, which can be statistically characterized and modelled using various spatial correlation functions containing key…
We use a Convolutional Recurrent Neural Network approach to learn morphological evolution driven by surface diffusion. To this aim we first produce a training set using phase field simulations. Intentionally, we insert in such a set only…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…
We report on atom probe tomography analyses of Pd and Pd@Au nanoparticles embedded in a Ni matrix and the effects of local evaporation field variations on the atom probe data. In order to assess the integrity of the reconstructed atom maps,…
Separated flow transition is a very popular phenomenon in gas turbines, especially low-pressure turbines (LPT). Low-fidelity simulations are often used for gas turbine design. However, they are unable to predict separated flow transition…
We investigate three aspects of aerosol-mediated air-borne viral infection mechanisms on different length and time scales. First, we address the evolution of the size distribution of a non-interacting ensemble of droplets that are subject…
Many interfacial phenomena in physical and biological systems are dominated by high order geometric quantities such as curvature. Here a semi-implicit method is combined with a level set jet scheme to handle stiff nonlinear advection…
In this article, we present a new data-driven shape optimization approach for implicit hydrofoil morphing via a polynomial perturbation of parametric level set representation. Without introducing any change in topology, the hydrofoil…