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We present a computational study of the void-induced microstructure in amorphous silicon ($\it a$-Si) by generating ultra-large models of $\it a$-Si with a void-volume fraction of 0.3$\%$, as observed in small-angle x-ray scattering (SAXS)…
Four series of tensile loading-unloading tests are performed on isotactic polypropylene in the sub-yield domain of deformations at room temperature. In the first series, injection-molded specimens are used as produced, whereas in the other…
The growth dynamics of submonolayer coverages of Cobalt during buffer layer assisted growth on Ag(111) and Pt(111) substrates is investigated by variable temperature scanning tunneling microscopy in the temperature range between 80 and 150…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
We discuss the results of simulations of an intruder pulled through a two-dimensional granular system by a spring, using a model designed to lend insight into the experimental findings described by Kozlowski et al. [Phys. Rev. E, 100,…
We aim to study the properties of nuclei in the south region of $^{208}$Pb systematically, including the binding and excitation energies and electromagnetic properties, in order to predict unknown properties of these nuclei, such as…
Using Monte Carlo simulations, we investigate the self-assembly of model nanoparticles inside a matrix of model equilibrium polymers (or matrix of Wormlike micelles) as a function of the polymeric matrix density and the excluded volume…
Two-dimensional classical cluster of particles interacting through a screened Coulomb potential is studied. This system can be used as a model for "dusty particles" in high-frequency discharge plasma. For systems consisting of N = 2 - 40…
Industrial polymeric materials often rely on antioxidants to achieve long-term reliability. Previous studies have frequently discussed the stabilization effect in the presence of macroscopic additive migration. However, the micro- to…
Polymers with the same chemical composition can provide different properties by reducing the dimension or simply by altering their nanostructure. Recent literature works report hundreds of examples of advances methods in the fabrication of…
Scanning tunneling microscope lithography can be used to create nanoelectronic devices in which dopant atoms are precisely positioned in a Si lattice within $\sim$1 nm of a target position. This exquisite precision is promising for…
Micromagnetic simulations are used to examine the effects of cubic and axial anisotropy, magnetostatic interactions and temperature on M-H loops for a collection of magnetic dipoles on fcc and sc lattices. We employ a simple model of…
The interactions between an incident shock and moderately dense particle curtain are simulated with the Eulerian-Lagrangian method. A customized solver based on OpenFOAM is extended with an improved drag model and collision model, and then…
The settling of colloidal particles with short-ranged attractions is investigated via highly resolved immersed boundary simulations. At modest volume fractions, we show that inter-colloid attractions lead to clustering that reduces the…
The structure and function of polymers in confined environments, e.g., biopolymers in the cytoplasm of a cell, are strongly affected by macromolecular crowding. To explore the influence of solvent quality on conformations of crowded…
We present Monte Carlo simulations of the formation and structure of polysilane, hybrid polysilane/polysilyne and polysilyne networks. The simulation technique allows for the investigation of large networks, containing up to 1000 silicon…
The advances in new technologies have prompted the need for functional systems smaller than the gyration radius of polymer chains. Thus, understanding how nanoconfinement affects polymer properties has been the focus of a lot of research…
It is far well accepted that the morphology of nanoparticles and nanoalloys is of paramount importance to understand their properties. Furthemore, the morphology depends on the growth mechanism with coalescence generally accepted as one the…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…