Results of electro-thermo-elastic analysis of a functionally graded thick-walled spherical shell made of temperature dependent materials are presented in this article. All material properties are assumed temperature-dependent and also are graded along the thickness direction based on power function. Temperature dependency is accounted for all material properties including, thermal, mechanical a...

The question of whether glass continues to relax at low temperature is of fundamental and practical interest. Here, we report a novel atomistic simulation method allowing us to directly access the long-term dynamics of glass relaxation at room temperature. We find that the potential energy relaxation follows a stretched exponential decay, with a stretching exponent β=3/5, as predicted by Philli...

We consider the diffusion of brownian particles in one-dimensional periodic potentials as a test bench for the recently proposed stochastic path integral hyperdynamics (PIHD) scheme [Chen and Horing, J. Chem. Phys. 126, 224103 (2007)]. First, we consider the case where PIHD is used to enhance the transition rate of activated rare events. To this end, we study the diffusion of a single brownian ...

Structural rejuvenation in metallic glasses by a thermal process (i.e. through recovery annealing) was investigated experimentally and theoretically for various alloy compositions. An increase in the potential energy, a decrease in the density, and a change in the local structure as well as mechanical softening were observed after thermal rejuvenation. Two parameters, one related to the anneali...

Algorithms are presented for density, potential temperature, conservative temperature, and the freezing temperature of seawater. The algorithms for potential temperature and density (in terms of potential temperature) are updates to routines recently published by McDougall et al., while the algorithms involving conservative temperature and the freezing temperatures of seawater are new. The McDo...

In a previous joint experimental and theoretical study of the barrierless chemical reaction C(1D) + H2 at low temperatures (300-50 K) [K. M. Hickson, J.-C. Loison, H. Guo and Y. V. Suleimanov, J. Phys. Chem. Lett., 2015, 6, 4194], excellent agreement was found between experimental thermal rate constants and theoretical estimates based on ring polymer molecular dynamics (RPMD) over the two lowes...

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH(3)COOCH(3), CD(3)COOCH(3), and CH(3)COOCD(3)), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm(-1). The potential energy surface presen...

Simple pair potentials are constructed which give hexagonal-or square-lattice ground states in two dimensions, depending on the value of a single parameter controlling the width of the potential well. Molecular dynamics calculations for free clusters of a few hundred particles are used to examine a structural transition from the square lattice, at low temperatures, to the hexagonal lattice at h...

The basics of the thermodynamic Bethe ansatz equation are given. The simplest case is repulsive delta function bosons, the thermodynamic equation contains only one unknown function. We also treat the XXX model with spin 1/2 and the XXZ model and the XYZ model. This method is very useful for the investigation of the low temperature thermodynamics of solvable systems.