Time-Irreversible Quantum-Classical Dynamics of Molecular Models in the Brain
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| author | Sergi, Alessandro Messina, Antonino Saija, Rosalba Martino, Gabriella Caccamo, Maria Teresa Kuo, Min-Fang Nitsche, Michael A. |
| author_facet | Sergi, Alessandro Messina, Antonino Saija, Rosalba Martino, Gabriella Caccamo, Maria Teresa Kuo, Min-Fang Nitsche, Michael A. |
| contents | This manuscript aims to illustrate a quantum-classical dissipative theory (suited to be converted to effective algorithms for numerical simulations) within the long-term project of studying molecular processes in the brain. Other approaches, briefly sketched in the text, have advocated the need to deal with both quantum and classical dynamic variables when studying the brain. At variance with these other frameworks, the manuscript's formalism allows us to explicitly treat the classical dynamical variables. The theory must be dissipative not because of formal requirements but because brain processes appear to be dissipative at the molecular, physiological, and high functional levels. We discuss theoretically that using Brownian dynamics or the Nosè-Hoover-Chain thermostat to perform computer simulations provides an effective way to introduce an arrow of time for open quantum systems in a classical environment. In the future, We plan to study classical models of neurons and astrocytes, as well as their networks, coupled to quantum dynamical variables describing, e.g., nuclear and electron spins, HOMO and LUMO orbitals of phenyl and indole rings, ion channels, and tunneling protons. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_00016 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Time-Irreversible Quantum-Classical Dynamics of Molecular Models in the Brain Sergi, Alessandro Messina, Antonino Saija, Rosalba Martino, Gabriella Caccamo, Maria Teresa Kuo, Min-Fang Nitsche, Michael A. Neurons and Cognition Disordered Systems and Neural Networks Other Condensed Matter Biological Physics Quantum Physics 01-00, 81-03, 92C05, 92C20 This manuscript aims to illustrate a quantum-classical dissipative theory (suited to be converted to effective algorithms for numerical simulations) within the long-term project of studying molecular processes in the brain. Other approaches, briefly sketched in the text, have advocated the need to deal with both quantum and classical dynamic variables when studying the brain. At variance with these other frameworks, the manuscript's formalism allows us to explicitly treat the classical dynamical variables. The theory must be dissipative not because of formal requirements but because brain processes appear to be dissipative at the molecular, physiological, and high functional levels. We discuss theoretically that using Brownian dynamics or the Nosè-Hoover-Chain thermostat to perform computer simulations provides an effective way to introduce an arrow of time for open quantum systems in a classical environment. In the future, We plan to study classical models of neurons and astrocytes, as well as their networks, coupled to quantum dynamical variables describing, e.g., nuclear and electron spins, HOMO and LUMO orbitals of phenyl and indole rings, ion channels, and tunneling protons. |
| title | Time-Irreversible Quantum-Classical Dynamics of Molecular Models in the Brain |
| topic | Neurons and Cognition Disordered Systems and Neural Networks Other Condensed Matter Biological Physics Quantum Physics 01-00, 81-03, 92C05, 92C20 |
| url | https://arxiv.org/abs/2503.00016 |