1,164,548 research outputs found
Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals
We employ a recently formulated dequantization procedure to obtain an exact
expression for the kinetic energy which is applicable to all kinetic-energy
functionals. We express the kinetic energy of an N-electron system as the sum
of an N-electron classical kinetic energy and an N-electron purely quantum
kinetic energy arising from the quantum fluctuations that turn the classical
momentum into the quantum momentum. This leads to an interesting analogy with
Nelson's stochastic approach to quantum mechanics, which we use to conceptually
clarify the physical nature of part of the kinetic-energy functional in terms
of statistical fluctuations and in direct correspondence with Fisher
Information Theory. We show that the N-electron purely quantum kinetic energy
can be written as the sum of the (one-electron) Weizsacker term and an
(N-1)-electron kinetic correlation term. We further show that the Weizsacker
term results from local fluctuations while the kinetic correlation term results
from the nonlocal fluctuations. For one-electron orbitals (where kinetic
correlation is neglected) we obtain an exact (albeit impractical) expression
for the noninteracting kinetic energy as the sum of the classical kinetic
energy and the Weizsacker term. The classical kinetic energy is seen to be
explicitly dependent on the electron phase and this has implications for the
development of accurate orbital-free kinetic-energy functionals. Also, there is
a direct connection between the classical kinetic energy and the angular
momentum and, across a row of the periodic table, the classical kinetic energy
component of the noninteracting kinetic energy generally increases as Z
increases.Comment: 10 pages, 1 figure. To appear in Theor Chem Ac
Kinetic Turbulence
The weak collisionality typical of turbulence in many diffuse astrophysical
plasmas invalidates an MHD description of the turbulent dynamics, motivating
the development of a more comprehensive theory of kinetic turbulence. In
particular, a kinetic approach is essential for the investigation of the
physical mechanisms responsible for the dissipation of astrophysical turbulence
and the resulting heating of the plasma. This chapter reviews the limitations
of MHD turbulence theory and explains how kinetic considerations may be
incorporated to obtain a kinetic theory for astrophysical plasma turbulence.
Key questions about the nature of kinetic turbulence that drive current
research efforts are identified. A comprehensive model of the kinetic turbulent
cascade is presented, with a detailed discussion of each component of the model
and a review of supporting and conflicting theoretical, numerical, and
observational evidence.Comment: 31 pages, 3 figures, 99 references, Chapter 6 in A. Lazarian et al.
(eds.), Magnetic Fields in Diffuse Media, Astrophysics and Space Science
Library 407, Springer-Verlag Berlin Heidelberg (2015
Finding the key transition states and intermediates controlling net reaction rates and selectivity
In this paper Campbell's degree of rate control is extended to introduce the concepts of degree of kinetic rate control, degree of kinetic selectivity control, degree of thermodynamic rate control and degree of thermodynamic selectivity control. It is demonstrated by applying hypothetical but realistic kinetic models of varying complexity that the new methods offers a rigorous framework to analyze the importance of kinetic and thermodynamic parameters i.e. establishing the critical parameters of the kinetic model. The methods are general and can be applied to complex reaction networks with multiple overall reactions not only in heterogeneous catalysis but for all sorts of chemical kinetic models
Emergence of Kinetic Behavior in Streaming Ultracold Neutral Plasmas
We create streaming ultracold neutral plasmas by tailoring the photoionizing
laser beam that creates the plasma. By varying the electron temperature, we
control the relative velocity of the streaming populations, and, in conjunction
with variation of the plasma density, this controls the ion collisionality of
the colliding streams. Laser-induced fluorescence is used to map the spatially
resolved density and velocity distribution function for the ions. We identify
the lack of local thermal equilibrium and distinct populations of
interpenetrating, counter-streaming ions as signatures of kinetic behavior.
Experimental data is compared with results from a one-dimensional, two-fluid
numerical simulation.Comment: 8 pages, 6 figure
Atomic simulations of kinetic friction and its velocity dependence at Al/Al and alpha-Al_2O_3/alpha-Al_2O_3 interfaces
Kinetic friction during dry sliding along atomistic-scale Al(001)/Al(001) and alpha-Al2O3(0001)/alpha-Al2O3(0001) interfaces has been investigated using molecular dynamics (MD) with recently developed Reactive Force Fields (ReaxFF). It is of interest to determine if kinetic friction variations predicted with MD follow the macroscopic-scale friction laws known as Coulomb's law (for dry sliding) and Stokes' friction law (for lubricated sliding) over a wide range of sliding velocities. The effects of interfacial commensuration and roughness on kinetic friction have been studied. It is found that kinetic friction during sliding at commensurate alpha-Al2O3(0001)/alpha-Al2O3(0001) interfaces exceeds that due to sliding at an incommensurate alpha-Al2O3(0001)/alpha-Al2O3(0001) interface. For both interfaces, kinetic friction at lower sliding velocities deviates minimally from Coulombic friction, whereas at higher sliding velocities, kinetic friction follows a viscous behavior with sliding damped by thermal phonons. For atomically smooth Al(001)/Al(001), only viscous friction is observed. Surface roughness tends to increase kinetic friction, and adhesive transfer causes kinetic friction to increase more rapidly at higher sliding velocities
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