Related papers: Thermodynamics of water modeled using ab initio si…
The authors present a study of the non equilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving…
Entropy of the cell fluid model with Curie-Weiss interaction is obtained in analytical form as a function of temperature and chemical potential. A parametric equation is derived representing the entropy as a function of density. Features of…
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…
Maximum entropy modeling is a flexible and popular framework for formulating statistical models given partial knowledge. In this paper, rather than the traditional method of optimizing over the continuous density directly, we learn a smooth…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
We derive a functional for the entropy contributed by any microscopic degrees of freedom as arising from their measurable pair correlations. Applicable both in and out of equilibrium, this functional yields the maximum entropy which a…
Recently, the theoretical framework of stochastic thermodynamics has been revealed to be useful for macroscopic systems. However, despite its conceptual and practical importance, the connection to hydrodynamics has yet to be explored. In…
We examine the dependence of a thermodynamic potential of a fluid on the geometry of its container. If motion invariance, continuity, and additivity of the potential are fulfilled, only four morphometric measures are needed to describe…
A system is glassy when the observation time is much smaller than the equilibration time. A unifying thermodynamic picture of the glassy state is presented. Slow configurational modes are in quasi-equilibrium at an effective temperature. It…
After the justification of the maximum entropy approach for equilibrium thermodynamic system, and of a maximum path entropy algorithm for nonequilibrium thermodynamic systems by virtue of the principle of virtual work, we present in this…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
Thermodynamics is based on the notions of energy and entropy. While energy is the elementary quantity governing physical dynamics, entropy is the fundamental concept in information theory. In this work, starting from first principles, we…
This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The hydrodynamic description of a superfluid is usually based on a two-fluid picture. In this thesis, basic properties of such a relativistic two-fluid system are derived from the underlying microscopic physics of a complex scalar quantum…
In a previous paper, we introduced an axiomatic system for information thermodynamics, deriving an entropy function that includes both thermodynamic and information components. From this function we derived an entropic probability…
Conventional Non-equilibrium Thermodynamics is mainly concerned with systems in local equilibrium and their entropy production, due to the irreversible processes which take place in these systems. In this paper fluids will be considered in…
Hydrodynamic simulations have become irreplaceable in modern cosmology for exploring complex systems and making predictions to steer future observations. In Chapter 1, we begin with a philosophical discussion on the role of simulations in…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…