We developed a computer code for the thermodynamic quantum Fokker-Planck equations (T-QFPE), derived from a thermodynamic system-bath model. This model consists of an anharmonic subsystem coupled to multiple Ohmic baths at different temperatures, which are connected to or disconnected from the subsystem as a function of time. The code numerically integrates the T-QFPE and their classical expression to simulate isothermal, isentropic, thermostatic, and entropic processes in both quantum and classical cases. The accuracy of the results was verified by comparing the analytical solutions of the Brownian oscillator. In addition, we illustrated a breakdown of the Markovian Lindblad-master equation in the pure quantum regime. As a demonstration, we simulated a thermostatic Stirling engine employed to develop non-equilibrium thermodynamics [S. Koyanagi and Y. Tanimura, J. Chem. Phys. 161, 114113 (2024)] under quasi-static conditions. The quasi-static thermodynamic potentials, described as intensive and extensive variables, were depicted as work diagrams. In the classical case, the work done by the external field is independent of the system-bath coupling strength. In contrast, in the quantum case, the work decreases as the coupling strength increases due to quantum entanglement between the subsystem and bath. The codes were developed for multicore processors using Open Multi-Processing (OpenMP) and for graphics processing units using the Compute Unified Device Architecture. These codes are provided in the supplementary material.
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Entropy (Basel)
December 2024
Centro de Investigación Operativa, Universidad Miguel Hernández de Elche, 03202 Elche, Spain.
Since its origin in the thermodynamics of the 19th century, the concept of entropy has also permeated other fields of physics and mathematics, such as Classical and Quantum Statistical Mechanics, Information Theory, Probability Theory, Ergodic Theory and the Theory of Dynamical Systems. Specifically, we are referring to the classical entropies: the Boltzmann-Gibbs, von Neumann, Shannon, Kolmogorov-Sinai and topological entropies. In addition to their common name, which is historically justified (as we briefly describe in this review), another commonality of the classical entropies is the important role that they have played and are still playing in the theory and applications of their respective fields and beyond.
View Article and Find Full Text PDFEntropy (Basel)
November 2024
Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, UK.
The reduced density matrix that characterises the state of an open quantum system is a projection from the full density matrix of the quantum system and its environment, and there are many full density matrices consistent with a given reduced version. Without a specification of relevant details of the environment, the time evolution of a reduced density matrix is therefore typically unpredictable, even if the dynamics of the full density matrix are deterministic. With this in mind, we investigate a two-level open quantum system using a framework of quantum state diffusion.
View Article and Find Full Text PDFEntropy (Basel)
November 2024
Department of Physics, Université Libre de Bruxelles (U.L.B.), Campus de la Plaine C.P. 224, Bvd du Triomphe, 1050 Brussels, Belgium.
In previous work, we investigated thermodynamic processes in systems at the mesoscopic level where traditional thermodynamic descriptions (macroscopic or microscopic) may not be fully adequate. The key result is that entropy in such systems does not change continuously, as in macroscopic systems, but rather in discrete steps characterized by the quantization constant β. This quantization reflects the underlying discrete nature of the collision process in low-dimensional systems and the essential role played by thermodynamic fluctuations at this scale.
View Article and Find Full Text PDFJ Phys Condens Matter
January 2025
Department of Physics, Danmarks Tekniske Universitet, Department of Physics, Technical University of Denmark, Kgs Lyngby, 2800, DENMARK.
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties constitutes a major challenge and is usually handled by a mean field decoupling scheme. The random phase approximation (RPA) comprises a common approach and is often applied to evaluate critical temperatures although it is well known that the method is only accurate well below the critical temperature.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Chemistry, Sahyadri Science College, Shivamogga, Karnataka, 574146, India.
Newly synthesized 1-bromo-2-(4-bromophenylsulfonate)-4,4-dimethyl-1-cyclohexenyl-6-one (CHD) as a potential anticorrosive agent in an acidic medium at an elevated temperature range of 305-335 K. This synthesized compound confirmed by spectral characterizations and it acts as a coating on mild steel surfaces in 1 M Hydrochloric acid (HCl) solution through electrochemical reactions. The synthesis of the compound has been discussed, and the Infrared (IR) and Nucleic Magnetic Resonance (NMR) spectral analysis confirmed the derivative.
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