Journal ArticleDOI
Canonical dynamics: Equilibrium phase-space distributions
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
Citations
More filters
Journal ArticleDOI
Interfacial thermal resistance between carbon nanotubes: Molecular dynamics simulations and analytical thermal modeling
TL;DR: In this article, the authors investigated the interfacial thermal transport between offset parallel (10,10) single-wall carbon nanotubes by molecular dynamics simulation and analytical thermal modeling as a function of nanotube spacing, overlap, and length.
Journal ArticleDOI
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions
Srinivasan S. Iyengar,H. Bernhard Schlegel,John M. Millam,Gregory A. Voth,Gustavo E. Scuseria,Michael J. Frisch +5 more
TL;DR: In this article, the density matrix is propagated with Gaussian orbitals, which facilitates the use of larger time steps for the dynamics process and a rigorous analysis of energy conservation is presented and used to control the deviation of the fictitious dynamics trajectory from the corresponding Born-Oppenheimer dynamics trajectory.
Journal ArticleDOI
Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles
TL;DR: This study presents ab initio molecular dynamics simulations of an unprecedented dynamic single-atom catalytic mechanism for the oxidation of carbon monoxide by ceria-supported gold clusters and highlights the importance of the dynamic creation of active sites under reaction conditions and their essential role in catalysis.
Journal ArticleDOI
Fluorinated interphase enables reversible aqueous zinc battery chemistries.
Longsheng Cao,Dan Li,Travis P. Pollard,Tao Deng,Bao Zhang,Chongyin Yang,Long Chen,Jenel Vatamanu,Enyuan Hu,Matt Hourwitz,Lin Ma,Lin Ma,Michael Ding,Qin Li,Singyuk Hou,Karen J. Gaskell,John T. Fourkas,Xiao-Qing Yang,Kang Xu,Oleg Borodin,Chunsheng Wang +20 more
TL;DR: In this paper, an anode-free aqueous zinc battery with an alkylammonium salt additive has been developed, which enables the formation of a robust, Zn2+conducting and waterproof SEI.
Journal ArticleDOI
A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics
TL;DR: Simulations of PEO grafted to a nonadsorbing surface yield a mushroom to brush transition that is well described by the Alexander-de Gennes formalism.