相关论文: Atomistic Relaxation Process in a Ni3Al Ordered Ph…

A new scheme for numerical integration of motion for classical systems composed of rigid polyatomic molecules is proposed. The scheme is based on a matrix representation of the rotational degrees of freedom. The equations of motion are…

Vacancy-mediated diffusion of an Al atom in pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated…

The arbitrary trajectory quantization method (ATQM) is a time dependent approach to quasiclassical quantization based on the approximate dual relationship that exists between the quantum energy spectra and classical periodic orbits. It has…

Understanding and controlling spin relaxation in molecular qubits is essential for developing chemically tunable quantum information platforms. We present a fully first-principles framework for computing the spin relaxation tensor in a…

In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…

Algorithms based on the particle flow approach are becoming increasingly utilized in collider experiments due to their superior jet energy and missing energy resolution compared to the traditional calorimeter-based measurements. Such…

A multiple scattering formulation for the electromigration wind force on atoms in dilute alloys is developed. The theory describes electromigration via a vacancy mechanism. The method is used to calculate the wind valence for…

Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…

Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…

Fault tolerance is one of the major design goals for HPC. The emergence of non-volatile memories (NVM) provides a solution to build fault tolerant HPC. Data in NVM-based main memory are not lost when the system crashes because of the…

We use a random pinning procedure to study amorphous order in two glassy spin models. On increasing the concentration of pinned spins at constant temperature, we find a sharp crossover (but no thermodynamic phase transition) from bulk…

In lean premixed combustors, flame stabilization is an important operational concern that can affect efficiency, robustness and pollutant formation. The focus of this paper is on flame lift-off and re-attachment to the nozzle of a swirl…

In this work we study the assisted translocation of a polymer across a membrane nanopore, inside which a molecular motor exerts a force fuelled by the hydrolysis of ATP molecules. In our model the motor switches to its active state for a…

Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…

Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…

Precipitation kinetics of Al3Zr and Al3Sc in aluminum supersaturated solid solutions is studied using cluster dynamics, a mesoscopic modeling technique which describes the various stages of homogeneous precipitation by a single set of rate…

In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…

This paper proposes an effective phase diffusion method to analyze chemical exchange in nuclear magnetic resonance (NMR). The chemical exchange involves spin jumps around different sites where the spin angular frequencies vary, which leads…

This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…

Real-time robotic systems require advanced perception, computation, and action capability. However, the main bottleneck in current autonomous systems is the trade-off between computational capability, energy efficiency and model…