Miroslav Grmela

This manuscript introduces novel approaches to three geometric mechanisms. First, we extend the algebraic formulation of kinetic theory within the contact framework by making explicit the conformal factor of contact transformations. This leads to an enlarged momentum formulation containing an additional scalar variable, dual to the infinitesimal conformal factor, and provides a mechanism for constructing a conserved particle-number density from the Lie–Poisson density. As an application, we derive the kinetic dynamics of an ensemble of dissipative particles. Second, we develop a new and simpler geometric formulation of the GENERIC (General Equation for Non-Equilibrium Reversible–Irreversible Coupling) framework, unifying Hamiltonian and gradient dynamics in a contact-geometric setting. This is realized within a specifically constructed graph space, which naturally emerges as an intermediate structure in the geometric Hamilton–Jacobi framework. Finally, we formulate a geometric extension of non-equilibrium thermodynamics in the setting of geometric Hamilton–Jacobi theory, allowing for the inclusion of microturbulence, a key feature of complex dynamical systems.

In this paper we compare three frameworks for modeling flows of complex fluids: (i) local conservations of mass, momentum and energy, (ii) GENERIC, and (iii) Onsager principle. The first is based on the mass, momentum, and energy conservation implied by mechanics, the second on the observed approach (in the state space) of externally unforced fluids to thermodynamic equilibrium states, and the third on the approach (in the space of vector fields) of externally driven fluids to dynamics involving less details. The comparison is illustrated on isothermal polymeric fluids.

Multiscale thermodynamics is a theory of relations among levels of description. Energy and entropy are its two main ingredients. Their roles in the time evolution describing approach of a level (starting level) to another level involving less details (target level) is examined on several examples, including the level on which macroscopic systems are seen as composed of microscopic particles, mesoscopic levels as kinetic theory of ideal and van der Waals gases, fluid mechanics, the level of chemical kinetics, and the level of equilibrium thermodynamics. The entropy enters the emergence of the target level in two roles. It expresses internal energy, that is the part of the energy that cannot be expressed in terms of the state variables used on the starting level, and it reveals emerging features characterizing the target level by sweeping away unimportant details. In the case when the target level is a mesoscopic level involving time evolution the roles of the energy and the entropy is taken by two different potentials that are related to their rates.

Multiscale thermodynamics is a theory of relations among levels of description. Energy and entropy are its two main ingredients. Their roles in the time evolution describing approach of a level (starting level) to another level involving less details (target level) is examined on several examples, including the level on which macroscopic systems are seen as composed of microscopic particles, mesoscopic levels as kinetic theory of ideal and van der Waals gases, fluid mechanics, the level of chemical kinetics, and the level of equilibrium thermodynamics. The entropy enters the emergence of the target level in two roles. It expresses internal energy, that is the part of the energy that cannot be expressed in terms of the state variables used on the starting level, and it reveals emerging features characterizing the target level by sweeping away unimportant details. In the case when the target level is a mesoscopic level involving time evolution the roles of the energy and the entropy is taken by two different potentials that are related to their rates.

In this paper, we present neural networks learning mechanical systems that are both symplectic (for instance particle mechanics) and non-symplectic (for instance rotating rigid body). Mechanical systems have Hamiltonian evolution, which consists of two building blocks: a Poisson bracket and an energy functional. We feed a set of snapshots of a Hamiltonian system to our neural network models which then find both the two building blocks. In particular, the models distinguish between symplectic systems (with non-degenerate Poisson brackets) and non-symplectic systems (degenerate brackets). In contrast with earlier works, our approach does not assume any further a priori information about the dynamics except its Hamiltonianity, and it returns Poisson brackets that satisfy Jacobi identity. Finally, the models indicate whether a system of equations is Hamiltonian or not.

Boltzmann kinetic equation is put into the form of an abstract time evolution equation representing links connecting autonomous mesoscopic dynamical theories involving varying amount of details. In the chronological order we present results that led to the abstract time equation evolution in both state space and the space of vector fields. In the final section we list some open problems.

The General Equation for Non-Equilibrium Reversible–Irreversible Coupling (GENERIC) provides the structure of mesoscopic multiscale dynamics that guarantees the emergence of equilibrium states. Similarly, a lift of the GENERIC structure to iterated cotangent bundles, called a rate GENERIC, guarantees the emergence of the vector fields that generate the approach to equilibrium. Moreover, the rate GENERIC structure also extends Onsager’s variational principle. The maximum entropy principle in the GENERIC structure becomes the Onsager variational principle in the rate GENERIC structure. In the absence of external forces, the rate entropy is a potential that is closely related to the entropy production. In the presence of external forces when the entropy does not exist, the rate entropy still exists. While the entropy at the conclusion of the GENERIC time evolution gives rise to equilibrium thermodynamics, the rate entropy at the conclusion of the rate GENERIC time evolution gives rise to rate thermodynamics. Both GENERIC and rate GENERIC structures are put into the geometrical framework in the first paper of this series. The rate GENERIC is also shown to be related to Grad’s hierarchy analysis of reductions of the Boltzmann equation. Chemical kinetics and kinetic theory provide illustrative examples. We introduce rate GENERIC extensions (and thus also Onsager-variational-principle formulations) of both chemical kinetics and the Boltzmann kinetic theory.

This paper contains a fully geometric formulation of the General Equation for Non-Equilibrium Reversible-Irreversible Coupling (GENERIC). Although GENERIC, which is the sum of Hamiltonian mechanics and gradient dynamics, is a framework unifying a vast range of models in non-equilibrium thermodynamics, it has unclear geometric structure due to the diverse geometric origins of Hamiltonian mechanics and gradient dynamics. The difference can be overcome by cotangent lifts of the dynamics, which leads, for instance, to a Hamiltonian form of gradient dynamics. Moreover, the lifted vector fields can be split into their holonomic and vertical representatives, which provides a geometric method of dynamic reduction. The lifted dynamics can be also given physical meaning, here called the rate-GENERIC. Finally, the lifts can be formulated within contact geometry, where the second law of thermodynamics is explicitly contained within the evolution equations.