Related papers: Discrete Thermodynamics of Chemical Equilibria
We review the inherent structure thermodynamical formalism and the formulation of an equation of state for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
In systems with detailed balance, the stationary distribution and the equilibrium distribution are identical, creating a clear connection between energetic and entropic quantities. Many driven systems violate detailed balance and still pose…
Thermodynamic conventions suffer from describing dynamical distinctions, especially when the structural and energetic changes induced by localized rare events are insignificant. By using the ensemble theory in the trajectory space, we…
The established thermodynamic formalism of chaotic dynamics, valid at statistical equilibrium, is here generalized to systems out of equilibrium, that have yet to relax to a steady state. A relation between information, escape rate, and the…
Aspects of the modern dynamical systems approach to thermodynamics of stationary states out of equilibrium with attention to the original conceptions which arose at the beginnings of Statistical Mechanics
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the coupling region of an adaptive resolution…
This article develops a new mathematical method for holistic analysis of nonlinear dynamic compartmental systems through the system decomposition theory. The method is based on the novel dynamic system and subsystem partitioning…
Disequilibrium chemical processes have a large effect upon the spectra of substellar objects. To study these effects, dynamical disequilibrium has been parameterized using the quench and eddy diffusion approximations, but little work has…
The spontaneous breaking of time-translation symmetry in periodically driven quantum systems leads to a new phase of matter: discrete time crystals (DTC). This phase exhibits collective subharmonic oscillations that depend upon an interplay…
Phase separation routinely occurs in both living and synthetic systems. These phases are often complex and distinguished by features including crystallinity, nematic order, and a host of other nonconserved order parameters. For systems at…
Dissipative particle dynamics (DPD) belongs to a class of models and computational algorithms developed to address mesoscale problems in complex fluids and soft matter in general. It is based on the notion of particles that represent…
We present a systematic theory of chemically active emulsions in the hydrodynamic limit by constructing a thermodynamically consistent framework in which the equilibrium is broken by chemo-stating of fuel molecules. For ternary solutions…
A stability analysis of out of equilibrium and boundary driven systems is presented. It is performed in the framework of the hydrodynamic macroscopic fluctuation theory and assuming the additivity principle whose interpretation is discussed…
How can we derive the evolution equations of dissipative systems? What is the relation between the different approaches? How much do we understand the fundamental aspects of a second law based framework? Is there a hierarchy of dissipative…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We have constructed a nonextensive thermodynamic formalism consisting of two sets of parallel Legendre transformation structures in previous papers. One is the physical set and the other is the Lagrange set. In this paper we study the…
This paper investigates pattern formation in reaction--diffusion systems with both diffusive and nondiffusive components, providing necessary and sufficient conditions for diffusion-driven instability (DDI) and establishing the existence of…
On the basis of new, concise foundations, this paper establishes the four laws of thermodynamics, the Maxwell relations, and the stability requirements for response functions, in a form applicable to global (homogeneous), local…