scispace - formally typeset
Journal ArticleDOI

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover
- 01 Mar 1985 - 
- Vol. 31, Iss: 3, pp 1695-1697
Reads0
Chats0
TLDR
The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
Abstract
Nos\'e has modified Newtonian dynamics so as to reproduce both the canonical and the isothermal-isobaric probability densities in the phase space of an N-body system. He did this by scaling time (with s) and distance (with ${V}^{1/D}$ in D dimensions) through Lagrangian equations of motion. The dynamical equations describe the evolution of these two scaling variables and their two conjugate momenta ${p}_{s}$ and ${p}_{v}$. Here we develop a slightly different set of equations, free of time scaling. We find the dynamical steady-state probability density in an extended phase space with variables x, ${p}_{x}$, V, \ensuremath{\epsilon}\ifmmode \dot{}\else \.{}\fi{}, and \ensuremath{\zeta}, where the x are reduced distances and the two variables \ensuremath{\epsilon}\ifmmode \dot{}\else \.{}\fi{} and \ensuremath{\zeta} act as thermodynamic friction coefficients. We find that these friction coefficients have Gaussian distributions. From the distributions the extent of small-system non-Newtonian behavior can be estimated. We illustrate the dynamical equations by considering their application to the simplest possible case, a one-dimensional classical harmonic oscillator.

read more

Content maybe subject to copyright    Report

Citations
More filters
Journal ArticleDOI

Tunable thermal conductivity of Si1−xGex nanowires

TL;DR: In this article, the thermal conductivity of silicon-germanium nanowires (Si1−xGex NWs) was analyzed by using molecular dynamics simulation, and it was shown that SiNWs have promising application in thermoelectrics.
Journal ArticleDOI

Tuning the self-assembly of short peptides via sequence variations

TL;DR: The distinct roles of the noncovalent interactions and their impact on nanostructural templating using carefully designed hexapeptides, I2K2I2, I4K2, and KI4K are demonstrated.
Journal ArticleDOI

Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations

TL;DR: In this paper, density function theory (DFT) calculations were performed to select dopants from a series of transition metals including Ti, V, Cr, Fe, Co, Ni, Zr and Nb. Based on the calculations, Nb is chosen as an dopant, because Nb substitution is predicted to increase the electronic conductivity, donate extra electrons for charge compensation and postpone the oxygen release reaction during delithiation.
Journal ArticleDOI

A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance

TL;DR: This review focuses on exploring the relationship between the flexural mode and thermal and mechanical properties of graphene, and describes how the Young's modulus of graphene can be extracted from its thermal fluctuations, which are dominated by theflexural mode.
Journal ArticleDOI

Buckling and postbuckling analysis of single-walled carbon nanotubes in thermal environments via molecular dynamics simulation

TL;DR: In this article, a postbuckling analysis of single-walled carbon nanotubes (SWCNTs) with ( n, n )- and ( n, 0)-helicity, when acted upon by the destabilizing loads of axial compression, torsion and external pressure, is presented by using molecular dynamics simulation.
Related Papers (5)