Related papers: A fast simulator for polycrystalline processes wit…
Phases of matter are ubiquitous with everyday examples including solids and liquids. In reduced dimensions, particular phases, such as the two-dimensional (2D) hexatic phase and corresponding phase transitions occur. A particularly exciting…
A version of the time-parallel algorithm parareal is analyzed and applied to stochastic models in chemical kinetics. A fast predictor at the macroscopic scale (evaluated in serial) is available in the form of the usual reaction rate…
In this paper, phase combinations among martensitic variants in shape memory alloys patches and bars are simulated by a hybrid optimization methodology. The mathematical model is based on the Landau theory of phase transformations. Each…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the…
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,…
We propose an all-photonic, non-volatile memory and processing element based on phase-change thin-films deposited onto nanophotonic waveguides. Using photonic microring resonators partially covered with Ge2Sb2Te5 (GST) multi-level memory…
We report a numerical study of self-avoiding polymers on the square lattice, including an attractive potential between nonconsecutive monomers. Using Wang-Landau sampling (WLS) with adaptive windows, we obtain the density of states for…
Particle accelerator modeling is an important field of research and development, essential to investigating, designing and operating some of the most complex scientific devices ever built. Kinetic simulations of relativistic, charged…
Stochastic simulations are one of the cornerstones of the analysis of dynamical processes on complex networks, and are often the only accessible way to explore their behavior. The development of fast algorithms is paramount to allow…
Stoquastic Hamiltonians play a role in the computational complexity of the local Hamiltonian problem as well as the study of classical simulability. In particular, stoquastic Hamiltonians can be straightforwardly simulated using Monte Carlo…
A Monte Carlo (MC) simulation method based on the Gillespie algorithm is developed for the polymerization of branched polyetherimides from two back-bone monomers [4,4'-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
A challenging topic in materials engineering is the development of numerical models that can accurately predict material properties with atomistic accuracy, matching the scale and level of detail achieved by experiments. In this regard,…
Liquid crystal elastomers represent a novel class of programmable shape-transforming materials whose shape change trajectory is encoded in the material's nematic director field. Using three-dimensional nonlinear finite element…
Building oscillator based computing systems with emerging nano-device technologies has become a promising solution for unconventional computing tasks like computer vision and pattern recognition. However, simulation and analysis of these…
Using a modified Lennard-Jones model for anisotropic particles, we present results of molecular dynamics simulation in two dimensions. In one-component systems, we find crystallization, a Berezinskii-Kosterlitz-Thouless phase, and a…
A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trotter expansion, the methodology generates…
Tailoring the degree of structural disorder in Ge-Sb-Te alloys is important for the development of non-volatile phase-change memory and neuro-inspired computing. Upon crystallization from the amorphous phase, these alloys form a cubic…