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The discovery of new multicomponent inorganic compounds can provide direct solutions to many scientific and engineering challenges, yet the vast size of the uncharted material space dwarfs current synthesis throughput. While the…
We evaluate the accuracy of varying thermal expansion models for the quasi-harmonic approximation (QHA) relative to molecular dynamics (MD) for 10 sets of enantiotropic organic polymorphs. Relative to experiment we find that MD, using an…
Due to their algorithmic simplicity and high accuracy, force-based model coupling techniques are an exciting development in computational physics. For example, the force-based quasicontinuum approximation is the only known pointwise…
We study the Rayleigh-Taylor instability (RTI) at a prominence-corona transition region in a non-linear regime. Our aim is to understand how the presence of neutral atoms in the prominence plasma influences the instability growth rate, and…
This paper includes results centered around three topics, all of them related with the nonlinear stability of equilibria in Poisson dynamical systems. Firstly, we prove an energy-Casimir type sufficient condition for stability that uses…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
Persistent neural activity underlying working memory requires sustained synaptic transmission, yet the metabolic and neurotransmitter support provided by astrocyte networks is largely absent from spatially extended neural circuit models. We…
Crystal strain variation imposes significant limitations on many quantum sensing and information applications for solid-state defect qubits in diamond. Thus, precision measurement and control of diamond crystal strain is a key challenge.…
We study the inhibition of pattern formation in nonlinear optical systems using intracavity photonic crystals. We consider mean field models for single and doubly degenerate optical parametric oscillators. Analytical expressions for the new…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
In this letter, we analytically investigate the sensitivity of stability index to its dependent variables in general power systems. Firstly, we give a small-signal model, the stability index is defined as the solution to a semidefinite…
Neural networks have become increasingly popular in controller design due to their versatility and efficiency. However, their integration into feedback systems can pose stability challenges, particularly in the presence of uncertainties.…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
In this paper, we propose and analyze an abstract stabilized mixed finite element framework that can be applied to nonlinear incompressible elasticity problems. In the abstract stabilized framework, we prove that any mixed finite element…
Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…
We report on a atomistic theory of electronic structure and optical properties of a single InAs quantum dot grown on InP patterned substrate. The spatial positioning of individual dots using InP nano-templates results in a quantum dot…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
We implement and analyze highly stable PUFs using two random gate oxide breakdown mechanisms: plasma induced breakdown and voltage stressed breakdown. These gate oxide breakdown PUFs can be easily implemented in commercial silicon…
Crystallographic data comes from a space-time average over all the unit cells within the crystal, so dynamic phenomena do not contribute significantly to the diffraction data. Many efforts have been made to reconstitute the movement of the…
The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…