Variational Formulation For Nonequilibrium Thermodynamics Research Articles

Hamiltonian variational formulation for nonequilibrium thermodynamics of simple closed systems

In this paper, we develop a Hamiltonian variational formulation for the nonequilibrium thermodynamics of simple adiabatically closed systems that is an extension of Hamilton's phase space principle in mechanics. We introduce the Hamilton-d'Alembert principle for thermodynamic systems by considering nonlinear nonholonomic constraints of thermodynamic type. In particular, for the case in which the given Lagrangian is degenerate, we construct the Hamiltonian by incorporating the primary constraints via Dirac's theory of constraints. We illustrate our Hamiltonian variational formulation with some examples of systems with friction, with internal matter transfer as well as with chemical reactions.

A variational perspective on the thermodynamics of non-isothermal reacting open systems

We make a review of the variational formulation of nonequilibrium thermodynamics as an extension of the Hamilton principle and the Lagrange-d’Alembert principle of classical mechanics. We then focus on the case of open systems that include the power exchange due to heat and matter transfer, with special emphasis on reacting systems which are very important in biological science.

From variational to bracket formulations in nonequilibrium thermodynamics of simple systems

A variational formulation for nonequilibrium thermodynamics was recently proposed in Gay-Balmaz and Yoshimura (2017a, 2017b) for both discrete and continuum systems. This formulation extends the Hamilton principle of classical mechanics to include irreversible processes. In this paper, we show that this variational formulation yields a constructive and systematic way to derive, from a unified perspective, several bracket formulations for nonequilibrium thermodynamics proposed earlier in the literature, such as the single generator bracket and the double generator bracket. In the case of a linear relation between the thermodynamic fluxes and the thermodynamic forces, the metriplectic or GENERIC bracket is recovered. We also show how the processes of reduction by symmetry can be applied to these brackets. In the reduced setting, we also consider the case in which the coadjoint orbits are preserved and explain the link with double bracket dissipation. A similar development has been presented for continuum systems in Eldred and Gay-Balmaz (2020) and applied to multicomponent fluids.

Dirac structures and variational formulation of port-Dirac systems in nonequilibrium thermodynamics

Abstract The notion of implicit port-Lagrangian systems for nonholonomic mechanics was proposed in Yoshimura & Marsden (2006a, J. Geom. Phys., 57, 133–156; 2006b, J. Geom. Phys., 57, 209–250; 2006c, Proc. of the 17th International Symposium on Mathematical Theory of Networks and Systems, Kyoto) as a Lagrangian analogue of implicit port-Hamiltonian systems. Such port-systems have an interconnection structure with ports through which power is exchanged with the exterior and which can be modeled by Dirac structures. In this paper, we present the notions of implicit port-Lagrangian systems and port-Dirac dynamical systems in nonequilibrium thermodynamics by generalizing the Dirac formulation to the case allowing irreversible processes, both for closed and open systems. Port-Dirac systems in nonequilibrium thermodynamics can be also deduced from a variational formulation of nonequilibrium thermodynamics for closed and open systems introduced in Gay-Balmaz & Yoshimura (2017a, J. Geom. Phys., 111, 169–193; 2018a, Entropy, 163, 1–26). This is a type of Lagrange–d’Alembert principle for the specific class of nonholonomic systems with nonlinear constraints of thermodynamic type, which are associated to the entropy production equation of the system. We illustrate our theory with some examples such as a cylinder-piston with ideal gas, an electric circuit with entropy production due to a resistor and an open piston with heat and matter exchange with the exterior.

A free energy Lagrangian variational formulation of the Navier–Stokes–Fourier system

We present a variational formulation for the Navier–Stokes–Fourier system based on a free energy Lagrangian. This formulation is a systematic infinite-dimensional extension of the variational approach to the thermodynamics of discrete systems using the free energy, which complements the Lagrangian variational formulation using the internal energy developed in [F. Gay-Balmaz and H. Yoshimura, A Lagrangian variational formulation for nonequilibrium thermodynamics, Part II: Continuum systems, J. Geom. Phys. 111 (2017) 194–212] as one employs temperature, rather than entropy, as an independent variable. The variational derivation is first expressed in the material (or Lagrangian) representation, from which the spatial (or Eulerian) representation is deduced. The variational framework is intrinsically written in a differential-geometric form that allows the treatment of the Navier–Stokes–Fourier system on Riemannian manifolds.

From Lagrangian Mechanics to Nonequilibrium Thermodynamics: A Variational Perspective.

In this paper, we survey our recent results on the variational formulation of nonequilibrium thermodynamics for the finite-dimensional case of discrete systems, as well as for the infinite-dimensional case of continuum systems. Starting with the fundamental variational principle of classical mechanics, namely, Hamilton’s principle, we show, with the help of thermodynamic systems with gradually increasing complexity, how to systematically extend it to include irreversible processes. In the finite dimensional cases, we treat systems experiencing the irreversible processes of mechanical friction, heat, and mass transfer in both the adiabatically closed cases and open cases. On the continuum side, we illustrate our theory using the example of multicomponent Navier–Stokes–Fourier systems.

Variational discretization of the nonequilibrium thermodynamics of simple systems

In this paper, we develop variational integrators for the nonequilibrium thermodynamics of simple closed systems. These integrators are obtained by a discretization of the Lagrangian variational formulation of nonequilibrium thermodynamics developed in (Gay-Balmaz and Yoshimura 2017a J. Geom. Phys. part I 111 169–93; Gay-Balmaz and Yoshimura 2017b J. Geom. Phys. part II 111 194–212) and thus extend the variational integrators of Lagrangian mechanics, to include irreversible processes. In the continuous setting, we derive the structure preserving property of the flow of such systems. This property is an extension of the symplectic property of the flow of the Euler–Lagrange equations. In the discrete setting, we show that the discrete flow solution of our numerical scheme verifies a discrete version of this property. We also present the regularity conditions which ensure the existence of the discrete flow. We finally illustrate our discrete variational schemes with the implementation of an example of a simple and closed system.

A Variational Formulation of Nonequilibrium Thermodynamics for Discrete Open Systems with Mass and Heat Transfer.

We propose a variational formulation for the nonequilibrium thermodynamics of discrete open systems, i.e., discrete systems which can exchange mass and heat with the exterior. Our approach is based on a general variational formulation for systems with time-dependent nonlinear nonholonomic constraints and time-dependent Lagrangian. For discrete open systems, the time-dependent nonlinear constraint is associated with the rate of internal entropy production of the system. We show that this constraint on the solution curve systematically yields a constraint on the variations to be used in the action functional. The proposed variational formulation is intrinsic and provides the same structure for a wide class of discrete open systems. We illustrate our theory by presenting examples of open systems experiencing mechanical interactions, as well as internal diffusion, internal heat transfer, and their cross-effects. Our approach yields a systematic way to derive the complete evolution equations for the open systems, including the expression of the internal entropy production of the system, independently on its complexity. It might be especially useful for the study of the nonequilibrium thermodynamics of biophysical systems.

Dirac structures in nonequilibrium thermodynamics

Dirac structures are geometric objects that generalize both Poisson structures and presymplectic structures on manifolds. They naturally appear in the formulation of constrained mechanical systems. In this paper, we show that the evolution equations for nonequilibrium thermodynamics admit an intrinsic formulation in terms of Dirac structures, both on the Lagrangian and the Hamiltonian settings. In the absence of irreversible processes, these Dirac structures reduce to canonical Dirac structures associated with canonical symplectic forms on phase spaces. Our geometric formulation of nonequilibrium thermodynamic thus consistently extends the geometric formulation of mechanics, to which it reduces in the absence of irreversible processes. The Dirac structures are associated with the variational formulation of nonequilibrium thermodynamics developed in the work of Gay-Balmaz and Yoshimura, J. Geom. Phys. 111, 169–193 (2017a) and are induced from a nonlinear nonholonomic constraint given by the expression of the entropy production of the system.

A Lagrangian variational formulation for nonequilibrium thermodynamics

We present a variational formulation for nonequilibrium thermodynamics which extends the Hamilton principle of mechanics to include irreversible processes. The variational formulation is based on the introduction of the concept of thermodynamic displacement. This concept makes possible the definition of a nonlinear nonholonomic constraint given by the expression of the entropy production associated to the irreversible processes involved, to which is naturally associated a variational constraint to be used in the variational formulation. We consider both discrete (i.e., finite dimensional) and continuum systems and illustrate the variational formulation with the example of the piston problem and the heat conducting viscous fluid.

A Lagrangian variational formulation for nonequilibrium thermodynamics. Part II: Continuum systems

Part I of this paper introduced a Lagrangian variational formulation for nonequilibrium thermodynamics of discrete systems. This variational formulation extends Hamilton’s principle to allow the inclusion of irreversible processes in the dynamics. The irreversibility is encoded into a nonlinear nonholonomic constraint given by the expression of entropy production associated to all the irreversible processes involved. In Part II, we develop this formulation for the case of continuum systems by extending the setting of Part I to infinite dimensional nonholonomic Lagrangian systems. The variational formulation is naturally expressed in the material representation, while its spatial version is obtained via a nonholonomic Lagrangian reduction by symmetry. The theory is illustrated with the examples of a viscous heat conducting fluid and its multicomponent extension including chemical reactions and mass transfer.

A Lagrangian variational formulation for nonequilibrium thermodynamics. Part I: Discrete systems

In this paper, we present a Lagrangian variational formulation for nonequilibrium thermodynamics. This formulation is an extension of Hamilton’s principle of classical mechanics that allows the inclusion of irreversible phenomena. The irreversibility is encoded into a nonlinear phenomenological constraint given by the expression of the entropy production associated to all the irreversible processes involved. From a mathematical point of view, our variational formulation may be regarded as a generalization to nonequilibrium thermodynamics of the Lagrange–d’Alembert principle used in nonlinear nonholonomic mechanics, where the conventional Lagrange–d’Alembert principle cannot be applied since the nonlinear phenomenological constraint and its associated variational constraint must be treated separately. In our approach, to deal with the nonlinear nonholonomic constraint, we introduce a variable called the thermodynamic displacement associated to each irreversible process. This allows us to systematically define the corresponding variational constraint. In Part I, our variational theory is illustrated with various examples of discrete systems such as mechanical systems with friction, matter transfer, electric circuits, chemical reactions, and diffusion across membranes. In Part II of the present paper, we will extend our variational formulation of discrete systems to the case of continuum systems.

Variational formulation of nonequilibrium thermodynamics for hydrodynamic pattern formations.

It is shown that a direct extension of the variational principle of near-equilibrium states due to Onsager leads to the analogous principle in hydrodynamic flows; the entropy production rate of an isolated system is maximized both near and far from equilibrium. It possesses as its extremal paths the solutions to the hydrodynamic equation of motion, and provides a general pattern selection criterion far from equilibrium.