Hamiltonian thermodynamics in the extended phase space: a unifying theory for non-linear molecular dynamics and classical thermodynamics

Classical and relativistic thermodynamics (80A10) Chemical kinetics in thermodynamics and heat transfer (80A30) Molecular physics (81V55) Foundations of equilibrium statistical mechanics (82B03)

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The author presents the Hamiltonian theory of thermodynamics for reversible and irreversible processes. He follows the theory presented by \textit{R. Balian} and \textit{P. Valentin} in [``Hamiltonian structure of thermodynamics with gauge, Eur. Phys. J. B 21, No. 2, 269--282 (2001; \url{doi:10.1007/s100510170202})] that he extends in the case of non-linear dynamical systems embedded in simple thermodynamic systems. He starts building a homogeneous Hamiltonian of first degree in momenta \(H_{e}=\sum_{i=1}^{n}(p_{i}+p_{0}\frac{\partial S}{\partial q_{i}})\overset{.}{q}_{i}\), where \(q=(q^{0},q^{1},\ldots ,q^{n})^{T}=(S,U,V,N^{1},\ldots ,N^{r})^{T}\) is the set of \((n+1)\)-coordinates of the extended coordinate manifold and \(p=(p_{0},p_{1},\ldots ,p_{n})\) their canonical conjugate momenta. He considers the general dynamical system described by the set of ordinary differential equations \(\frac{dx_{d}}{dt}=\overset{.}{x}_{d}=F(x_{d},\xi )\), where \(x_{d}\in \mathbb{R}\) and \(\xi \in \mathbb{R}\) are parameters of the system and \(F\) is a smooth function. He writes Hamilton's equations as \(\overset{.}{x}_{d}(t)=J_{b}\partial H_{d}(x_{d},\xi )\), introducing some friction parameters. He writes the Hamiltonian in entropy representation, considering the augmented isolated system with total energy \(E=U+H_{d}(s,\pi)\), where \(U\) is the internal energy, and the entropy \(S_{U}=S_{U}(U)=S_{U}(E-H_{d}(s,))=S(E,s,\pi )\), from which he derives the expressions of Hamilton's equations. He establishes the links with the Second Law of Thermodynamics and he derives the fundamental matrix \(Z(t,t_{0})\) which is proved to be a symplectic matrix. He finally analyses the equilibria of thermodynamic systems in the thermodynamic extended phase space. In the last part of his paper, the author considers the \textit{M. Hénon} and \textit{C. Heiles} model as described in [``The applicability of the third integral of motion: Some numerical experiments, Astron. J. 69, No. 1, 73 (1964; \url{doi:10.1086/109234})] and whose Hamiltonian is \[H_{d}(s^{1},s^{2},\pi _{1},\pi _{2})=\frac{1}{2}\left(\pi_{1}^{2}+\pi_{2}^{2}\right)+\frac{1}{2}\left((s^{1})^{2}+(s^{2})^{2}\right)+\left((s^{1})^{2}s^{2}-\frac{1}{3}(s^{2})^{3}\right).\] He performs computations on the entropy and trajectories for this model.

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