Intrinsic Quantum Thermodynamics (IQT) is a theory that combines Thermodynamics and Quantum Mechanics into a single theory and asserts that irreversibility and the increase of entropy has its origin at the fundamental, atomistic level. The merits and details of IQT are discussed and compared with the well-known theory of Quantum Statistical Mechanics (QSM) and the more recent development of Quantum Thermodynamics (QT). IQT is then used to model in 3D the time evolution of the adsorption of hydrogen on a single-walled carbon nanotube. The initial state of the hydrogen molecules is far from stable equilibrium and over time the system relaxes to a state of stable equilibrium with the hydrogen near the walls of the carbon nanotube. The details of the model are presented, which include the construction of the energy eigenlevels for the system, the treatment of the interactions between the hydrogen and the nanotube along with the interactions of the hydrogen molecules with each other, and the solution of the IQT equation of motion as well as approximation methods that are developed to deal with extremely large numbers of energy eigenlevels. In addition, a new extension to the theory of IQT is proposed for modeling systems that undergo heat interactions with a heat reservoir. The formulation of a new heat interaction operator is discussed, implemented, tested, and compared with a previous version extant in the literature. IQT theory is then further extended to encompass simple mass interactions with a mass reservoir. The formulation, implementation, and testing of the mass interaction operator is also discussed in detail. Finally, IQT is used to model the results of two experiments found in the literature. The first experiment deals with the spin relaxation of rubidium atoms and the second tests the relaxation behavior of single trapped ion that is allowed to interact with an external heat reservoir. Good agreement between experiment and the model predictions is found.
Intrinsic Quantum Thermodynamics (IQT) is a theory that combines Thermodynamics and Quantum Mechanics into a single theory and asserts that irreversibility and the increase of entropy has its origin at the fundamental, atomistic level. The merits and details of IQT are discussed and compared with the well-known theory of Quantum Statistical Mechanics (QSM) and the more recent development of Quantum Thermodynamics (QT). IQT is then used to model in 3D the time evolution of the adsorption of hydrogen on a single-walled carbon nanotube. The initial state of the hydrogen molecules is far from stable equilibrium and over time the system relaxes to a state of stable equilibrium with the hydrogen near the walls of the carbon nanotube. The details of the model are presented, which include the construction of the energy eigenlevels for the system, the treatment of the interactions between the hydrogen and the nanotube along with the interactions of the hydrogen molecules with each other, and the solution of the IQT equation of motion as well as approximation methods that are developed to deal with extremely large numbers of energy eigenlevels. In addition, a new extension to the theory of IQT is proposed for modeling systems that undergo heat interactions with a heat reservoir. The formulation of a new heat interaction operator is discussed, implemented, tested, and compared with a previous version extant in the literature. IQT theory is then further extended to encompass simple mass interactions with a mass reservoir. The formulation, implementation, and testing of the mass interaction operator is also discussed in detail. Finally, IQT is used to model the results of two experiments found in the literature. The first experiment deals with the spin relaxation of rubidium atoms and the second tests the relaxation behavior of single trapped ion that is allowed to interact with an external heat reservoir. Good agreement between experiment and the model predictions is found.
Quantum thermodynamics (QT) provides a general framework for the description of non-equilibrium phenomena at any level, particularly the atomistic one. This theory and its dynamical postulate are used here to model the storage of hydrogen on and in a carbon nanotube. The tube is placed at the center of a tank with a volume of 250 nm 3 . The thermodynamic system of interest is the hydrogen, which is assumed isolated and having boundaries that coincide with the walls of the tank and the carbon nanotube. The hydrogen is initially prepared in a state far from stable equilibrium (i.e., with the hydrogen molecules probabilistically near one of the outer tank walls) after which the system is allowed to relax (evolve) to a state of stable equilibrium. To predict this evolution in state, the so-called energy eigenvalue problem, which entails a many-body problem that for dilute and moderately dense gases can be modeled using virial expansion theory, is first solved for the geometry involved. The energy eigenvalues and eigenstates of the system found are then used by the nonlinear Beretta equation of motion of QT to determine the evolution of the thermodynamic state of the system as well as the 3D spatial distributions of the hydrogen molecules in time. The simulation results provide a quantification of the entropy generated due to irreversibilities at an atomistic level and show in detail the trajectory of the thermodynamic state of the system as the hydrogen molecules, which are initially arranged to be far from the carbon nanotube, spread out in the system and eventually become probabilistically more concentrated near the carbon atoms, which make up the nanotube.
Theoretical predictions from Intrinsic Quantum Thermodynamics (IQT) are compared to published experimental findings in order to examine whether or not calculations using IQT are consistent with experimental data. IQT makes the assertion that entropy is an intrinsic property of matter in the same way that inertial mass, energy, and momentum are and must, thus, exist even for single particles. Entropy as defined by IQT is a measure of the distribution of a system's internal energy at any given instant of time amongst the available internal degrees of freedom, i.e., the energy eigenlevels of the system. In this paper, it is shown that IQT models the internal relaxation of a 5-level rubidium system in a way that is consistent with the experimental data available in the literature. In addition, other experimental data found in the literature is compared with results obtained from the equation of motion of IQT that allows for heat interactions. It is shown that the decay of so-called "cat states" for single ions that are contained in Paul traps and that interact with a heat reservoir is also consistent with the calculations made using the theory of IQT.
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.
Quantum thermodynamics (QT) provides a general framework for the description of non-equilibrium phenomena at any level, particularly the atomistic one. This theory and its dynamical postulate are used here to extend the work reported in previous papers of modeling the storage of hydrogen in an isolated system, by extending the modeling to 3D. 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, which entails a many-body problem that for dilute and moderately dense gases can be solved using virial expansion theory, is used to determine the energy eigenvalues and eigenstates of the system. This information is then used in the nonlinear Beretta equation of motion of QT 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 simulations provide a quantification of the entropy generated due to irreversibilities at an atomistic level and 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 nanotube, spread out in the system and eventually become more concentrated near the carbon atoms which make up the nanotube
Experimental evidence is presented and compared with theoretical predictions from Quantum Thermodynamics, (QT) to examine whether or not the claims of QT are consistent with the existence and generation of entropy at atomistic scales. QT makes the assertion that entropy is an intrinsic property of matter in the same way that inertial mass, energy, and momentum are and must, thus, exist even for single particles. Entropy as defined by QT is a measure of the distribution of a system’s internal energy at any given instant of time amongst the available internal degrees of freedom, i.e., the energy eigenlevels of the system. In this paper, it is shown that QT predicts the internal relaxation of a 5-level rubidium system that is consistent with the experimental data and not explained by current theory, i.e. by Quantum Mechanics. In addition, it is demonstrated that the decay of so-called “cat states” for single ions that are contained in Paul traps and that interact with a heat reservoir is also consistent with the idea of the existence of entropy and entropy generation at atomistic scales. This is accomplished by comparing experimental data with the predictions made using an extension of the equation of motion of QT that allows for heat interactions.
Current developments of non-relativistic quantum mechanics appear to predict, and reveal, counter-intuitive dynamical effects of hydrogen in nanostructured materials that are of considerable importance for basic research as well as for technological applications. In this review, the experimental focus is on H2O and H molecules in carbon nanotubes and other nanocavities that have been experimentally investigated using the well-established technique of incoherent inelastic neutron scattering (INS). For instance, the momentum and energy transfers, as obtained from the commonly used standard data analysis techniques, from a (I) H2 molecule in a C-nanotube resulting in a roto-translational motion along the nanotube axis seems to (1) either violate the standard conservation laws or (2) to attribute to the H molecule undergoing translation the effective mass a.m.u. (atomic mass units) instead of the expected 2 a.m.u. A similar striking anomalous effect has been found in the neutron-H scattering from the (II) H2O molecules in nano-channels of some solid materials, in which O-H stretching vibrations along the channel axis are created. The results of this scattering process seem to once again either violate the standard conservation laws or to attribute to the effective mass of the struck H2 molecule as a.m.u. instead of the expected value of 1 a.m.u. We show that these counterintuitive observations from the INS studies have no conventional interpretation within the standard non-relativistic scattering theory. However, they can be qualitatively interpreted "from first principles" within the framework of modern theories of (III) time-symmetric quantum dynamics, as provided by the weak values (WV) and two-state- vector formalism (TSVF), and/or (IV) quantum correlations, especially quantum discord (QD) and quantum thermodynamics (QTD). The theoretical analysis provides an intuitive understanding of the experimental results, gives strong evidence that the nano-structured cavities do represent quantum systems which participate significantly in the dynamics of the neutron-H scattering, and, surprisingly, shows that new physical information can be derived from the experimental data. This latter point may also have far-reaching consequences for technology and material sciences (e.g., fuel cells, H storage materials, etc.). Moreover, novel insights into the short-lived quantum dynamics and/or quantum information theory can be gained.