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Laser Powder Bed Fusion has become a widely adopted method for metal Additive Manufacturing (AM) due to its ability to mass produce complex parts with increased local control. However, AM produced parts can be subject to undesirable…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Relatively short peptides, such as toxins and antimicrobial-peptides, are known to insert themselves into cell membranes. On the basis of simple bead-spring models for the membrane lipids, the peptide, and water, detailed processes of the…
Motivated by the diffusion-reaction kinetics on interstellar dust grains, we study a first-passage problem of mortal random walkers in a confined two-dimensional geometry. We provide an exact expression for the encounter probability of two…
Additive manufacturing is a process that has facilitated the cost effective production of complicated designs. Objects fabricated via additive manufacturing technologies often suffer from dimensional accuracy issues and other part specific…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
Scalable arrays of individual atoms provide an ideal starting point for quantum information and simulation experiments. However, their preparation is often limited by light-assisted collisions (LACs), which typically result in…
Impacts of liquid droplets on wind turbine blade surfaces, for example sea sprays, can result in material damage through erosion. In this study, we derive an explicit, closed-form analytical approximation for droplet impact and subsequent…
The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…
From ripples to defects, edges and grain boundaries, the 3D atomic structure of 2D materials is critical to their properties. However the damage inflicted by conventional 3D analysis precludes its use with fragile 2D materials, particularly…
We propose a multi-field-coupled atomic model that exhibits controllable $symmetric$ and $asymmetric$ evolution of significantly enhanced diffraction peaks in an opto-atomic grating at far-field regime. Such results are obtained by the…
Accurate understanding and control of interfacial adhesion between Cu and Ta$_x$N diffusion barriers are essential for ensuring the mechanical reliability and integrity of Cu interconnect systems in semiconductor devices. Amorphous tantalum…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
A method for analyzing liquid ligaments of a textural atomization process is presented in this article for the case of a rocket engine type assisted atomization process under combustion. The operating point positions the atomization process…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
This work is focused on the development of a dynamic criterion for the arching and bridging of spherical particles in a 3D suspension flow through a channel with plane walls. Elasticity of the particles and the channel walls are taken into…
We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million…
As new manufacturing methods enable manufacturing of microstructured surfaces with varying structure geometries, questions remain on some effects on the wetting behavior and the resulting apparent contact angles. In this study, we report…