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The project concerns the interplay among quantum mechanics, statistical mechanics and thermodynamics, in isolated quantum systems. The underlying goal is to improve our understanding of the concept of thermal equilibrium in quantum systems.…
We show that the interplay between excluded volume effects, hydrophobicity, and hydrogen bonding of a tube-like representation of a polypeptide chain gives rise to free energy landscapes that exhibit a small number of metastable minima…
Direct reduction of iron using hydrogen-rich gas is rapidly emerging as a key strategy for green steel production. This process involves complex, multiscale phenomena, encompassing solid-state phase transformations and gas transport through…
We develop a geometric theory of phase transitions (PTs) for Hamiltonian systems in the microcanonical ensemble. This theory allows to reformulate Bachmann's classification of PTs for finite-size systems in terms of geometric properties of…
In this work, we attempt to explore a possible connection between thermodynamic topology and the thermodynamic geometry formulation of black hole thermodynamics. We study the topological structure of black hole thermodynamic phase spaces by…
Classical thermodynamics contains familiar geometric relations associated with cyclic processes, most notably the identification of mechanical work with the area enclosed by a trajectory in the $(P,V)$ plane. We show that the area laws for…
We discuss here the use of generalized forms of entropy, taken as information measures, to characterize phase transitions and critical behavior in thermodynamic systems. Our study is based on geometric considerations pertaining to the space…
In this article, we develop a functional-analytic framework to establish existence, uniqueness, regularity of disintegration, and statistical properties of equilibrium states for a broad class of dynamical systems, potentially discontinuous…
Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic…
We study the coupled particle and energy transport in a prototype model of interacting one-dimensional system: the disordered hard-point gas, for which numerical data suggest that the thermoelectric figure of merit ZT diverges with the…
We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square well potential,…
Understanding the yielding of glass-forming systems upon shearing is notoriously difficult since it is a strong non-equilibrium effect. Here we show that the concept of the potential energy landscape (PEL), developed for the quiescent…
Nonequilibrium thermodynamics (NET) investigates processes in systems out of global equilibrium. On a mesoscopic level, it provides a statistical dynamic description of various complex phenomena such as chemical reactions, ion transport,…
Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together…
We use so-called geometrical approach in description of transition from regular motion to chaotic in Hamiltonian systems with potential energy surface that has several local minima. Distinctive feature of such systems is coexistence of…
An efficient numerical approach to equilibrium properties of strongly coupled systems which include a subsystem of fermionic quantum particles and a subsystem of classical particles is presented. It uses an improved path integral…
A deeper understanding of nonequilibrium phenomena is needed to reveal the principles governing natural and synthetic molecular machines. Recent work has shown that when a thermodynamic system is driven from equilibrium then, in the linear…
Using the gauge-gravity duality, we argue that for a certain class of out-of-equilibrium steady-state systems in contact with a thermal background at a given temperature, the macroscopic physics can be captured by an effective thermodynamic…
A thermodynamics for systems at a stationary states is formulated. It is based upon the assumption of the existence of local equilibrium in phase space which enables one to interpret the probability density ans its conjugated nonequilibrium…
Stimulus-induced volumetric phase transition in gels may be potentially exploited for various bio-engineering and mechanical engineering applications. Since the discovery of the phenomenon in the 1970s, extensive experimental research has…