Related papers: Models and Simulations in Material Science: Two Ca…
Neutron reflectometry analysis is an inherently ill-posed, which is to say that there are many possible solutions which agree equally well with the measured data. This leads to the application of model-dependent analysis, where information…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…
A data driven computational model that accounts for more than two material states has been presented in this work. Presented model can account for multiple state variables, such as stresses, strains, strain rates and failure stress, as…
We introduce a coarse-grained model of DNA with bases modeled as rigid-body ellipsoids to capture their anisotropic stereochemistry. Interaction potentials are all physicochemical and generated from all-atom simulation/parameterization with…
Electron spectroscopy implemented in electron microscopes provides high spatial resolution, down to the atomic scale, of the chemical, electronic, vibrational and optical properties of materials. In this review, we will describe how…
Fluorescent defects in non-cytotoxic diamond nanoparticles are candidates for qubits in quantum computing, optical labels in biomedical imaging and sensors in magnetometry. For each application these defects need to be optically and…
Statistical models typically capture uncertainties in our knowledge of the corresponding real-world processes, however, it is less common for this uncertainty specification to capture uncertainty surrounding the values of the inputs to the…
To produce images that are suitable for display, tone-mapping is widely used in digital cameras to map linear color measurements into narrow gamuts with limited dynamic range. This introduces non-linear distortion that must be undone,…
Uncertainty quantification (UQ) is a vital step in using mathematical models and simulations to take decisions. The field of cardiac simulation has begun to explore and adopt UQ methods to characterise uncertainty in model inputs and how…
Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ)…
To model and quantify the variability in plasticity and failure of additively manufactured metals due to imperfections in their microstructure, we have developed uncertainty quantification methodology based on pseudo marginal likelihood and…
We discuss the least-square and linear-regression methods, which are relevant for a reliable determination of good nuclear-mass-model parameter sets and their errors. In this perspective, we define exact and inaccurate models and point out…
Two-sample hypothesis testing-determining whether two sets of data are drawn from the same distribution-is a fundamental problem in statistics and machine learning with broad scientific applications. In the context of nonparametric testing,…
The precision of photometric and spectroscopic observations has been systematically improved in the last decade, mostly thanks to space-borne photometric missions and ground-based spectrographs dedicated to finding exoplanets. The field of…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
When it is viewed at the scale of a base pair, DNA appears as a nonlinear lattice. Modelling its properties is a fascinating goal. The detailed experiments that can be performed on this system impose constraints on the models and can be…
The challenge of imaging low-density objects in an electron microscope without causing beam damage is significant in modern TEM. This is especially true for life science imaging, where the sample, rather than the instrument, still…
We study effects of finite height and surrounding material on photonic crystal slabs of one- and two-dimensional photonic crystals with a pseudo-spectral method and finite difference time domain simulation methods. The band gap is shown to…
Labeling of DNA molecules is a fundamental technique for DNA visualization and analysis. This process was mathematically modeled in [1], where the received sequence indicates the positions of the used labels. In this work, we develop error…
We introduce estimation and test procedures through divergence minimization for models satisfying linear constraints with unknown parameter. Several statistical examples and motivations are given. These procedures extend the empirical…