NDLI: Quantum Thermodynamics for the Modeling of Hydrogen Storage on a Carbon Nanotube

Content Provider	The American Society of Mechanical Engineers (ASME) Digital Collection
Author	Michael, R. Von Spakovsky Charles, E. Smith Verda, Vittorio
Copyright Year	2008
Abstract	A typical approach for modeling systems at a nanoscale in states of non-equilibrium undergoing an irreversible process is to use an ad hoc mixture of molecular dynamics (linear and nonlinear), i.e. classical mechanics, coupled to assumptions of stable equilibrium which allow one via analogy to incorporate equilibrium thermodynamic state information such as temperature and pressure into the modeling process. However, such an approach cannot describe the actual thermodynamic evolution in state which occurs in these systems since the equation of motion used (Newton’s second law) can only describe the evolution in state from one mechanical state to another. To capture the actual thermodynamic evolution, a more general equation of motion is needed. Such an equation has been proposed, i.e. the Beretta equation of motion, as part of a general theory, which unifies (not simply bridges as is the case in statistical thermodynamics) quantum mechanics and thermodynamics. It is called the unified quantum theory of mechanics and thermodynamics or quantum thermodynamics. This equation, which strictly satisfies all of the implications of the laws of thermodynamics, including the second law, as well as of quantum mechanics, describes the thermodynamic evolution in state of a system in non-equilibrium regardless of whether or not the system is in a state far from or close to stable equilibrium. This theory and its dynamical postulate are used here to model the storage of hydrogen in an isolated box modeled in 1D and 2D with a carbon atom at one end of the box in 1D and a carbon nanotube in the middle of the box in 2D. The system is prepared in a state with the hydrogen molecules initially far from stable equilibrium, after which the system is allowed to relax (evolve) to a state of stable equilibrium. The so-called energy eigenvalue problem is used to determine the energy eigenlevels and eigenstates of the system, while the nonlinear Beretta equation of motion is used to determine the evolution of the thermodynamic state of the system as well as the spatial distributions of the hydrogen molecules in time. The results of our initial simulations show in detail the trajectory of the state of the system as the hydrogen molecules, which are initially arranged to be far from the carbon atom or the carbon nanotube, are seen to spread out in the container and eventually become more concentrated near the carbon atom or atoms.
Starting Page	471
Ending Page	480
Page Count	10
File Format	PDF
ISBN	9780791848692
DOI	10.1115/IMECE2008-67424
e-ISBN	9780791838402
Volume Number	Volume 8: Energy Systems: Analysis, Thermodynamics and Sustainability; Sustainable Products and Processes
Conference Proceedings	ASME 2008 International Mechanical Engineering Congress and Exposition
Language	English
Publisher Date	2008-10-31
Publisher Place	Boston, Massachusetts, USA
Access Restriction	Subscribed
Subject Keyword	Bridges (structures) Irreversible processes (thermodynamics) Temperature Hydrogen Carbon nanotubes Containers Molecular dynamics Nanoscale phenomena Modeling Thermodynamics Classical mechanics Eigenvalues Trajectories (physics) Engineering simulation Hydrogen storage Equilibrium (physics) Atoms Laws of thermodynamics Equations of motion Carbon Pressure Storage Newton's laws of motion Simulation Quantum mechanics Statistical mechanics
Content Type	Text
Resource Type	Article

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