The statistical mechanics and the thermodynamics of small systems are characterized by the non-equivalence of the statistical ensembles. When concerning a polymer chain or an arbitrary chain of independent units, this concept leads to different force...
The dynamic and thermodynamic properties of nanoclusters are studied in two different environments: the canonical and microcanonical ensembles. A comparison is made to thermodynamic properties of the bulk. It is shown that consistent and reproducible...
This work demonstrates that the four laws of classical thermodynamics apply to the statistics of symmetric observation distributions, and provides examples of how this can be exploited in uncertainty assessments. First, an expression for the partitio...
Nanothermodynamics extends standard thermodynamics to facilitate finite-size effects on the scale of nanometers. A key ingredient is Hill’s subdivision potential that accommodates the non-extensive energy of independent small systems, similar to how...
We survey developments in the use of entropy maximization for applying the Gibbs Canonical Ensemble to finite situations. Biological insights are invoked along with physical considerations. In the game-theoretic approach to entropy maximization, the...
Our previous work on the temporal development of the genome-expression profile in single-cell early mouse embryo indicated that reprogramming occurs via a critical transition state, where the critical-regulation pattern of the zygote state disappears...
We review recent work on Ising-like models with “compressible cells” of fluctuating volume that, as such, are naturally treated in NpT and μpT ensembles. Besides volumetric phenomena, local entropic effects crucially underlie the model...
Statistical counting ad infinitum is the holographic observable to a statistical dynamics with finite states under independent and identically distributed N sampling. Entropy provides the infinitesimal probability for an observed empirical frequency...
The discovery and design of high-entropy alloys (HEAs) faces significant challenges due to the vast combinatorial design space and uncertainties in thermodynamic data. This work presents a modular, uncertainty-aware computational framework with the p...
We review the concept of nonequilibrium thermodynamic entropy and observables and internal variables as state variables, introduced recently by us, and provide a simple first principle derivation of additive statistical entropy, applicable to all non...
The aim of the present paper is to provide a preliminary investigation of the thermodynamics of particles obeying monotone statistics. To render the potential physical applications realistic, we propose a modified scheme called block-monotone, based...
Since the grand partition function Zq for the so-called q-particles (i.e., quons), q∈(−1,1), cannot be computed by using the standard 2nd quantisation technique involving the full Fock space construction for q=0, and its q-deformations for...
The Jarzynski equality (JE) was originally derived under the deterministic Hamiltonian formalism, and later, it was demonstrated that stochastic Langevin dynamics also lead to the JE. However, the JE has been verified mainly in small, low-dimensional...
A detailed analysis of deterministic (one-to-one) and stochastic (one-to-many) dynamics establishes that dS/dt > 0 is only consistent with the latter, which contains violation of temporal symmetry and homogeneity. We observe that the former only supp...
This paper presents a comprehensive introduction and systematic derivation of the evolutionary equations for absolute entropy H and relative entropy D, some of which exist sporadically in the literature in different forms under different subjects, wi...
Favipiravir (FP) and ebselen (EB) belong to a diverse class of antiviral drugs known for their significant efficacy in treating various viral infections. Utilizing molecular dynamics (MD) simulations, machine learning, and van der Waals density funct...
We developed a macroscopic description of the evolutionary dynamics by following the temporal dynamics of the total Shannon entropy of sequences, denoted by S, and the average Hamming distance between them, denoted by H. We argue that a biological sy...
In nonadditive systems, like small systems or like long-range interacting systems even in the thermodynamic limit, ensemble inequivalence can be related to the occurrence of negative response functions, this in turn being connected with anomalous con...
We present a rigorous thermodynamic treatment of irreversible binary aggregation. We construct the Smoluchowski ensemble as the set of discrete finite distributions that are reached in fixed number of merging events and define a probability measure o...
The microcanonical ensemble is the proper ensemble to describe black holes which are not in thermodynamic equilibrium, such as radiating black holes. This choice of ensemble eliminates the problems, e.g., negative specific heat (not allowed in the ca...
We study the set of integer partitions as a probability space that generates distributions and, in the asymptotic limit, obeys thermodynamics. We view ordered integer partition as a configuration of cluster masses and associate them with the distribu...
This paper concerns interactive Monte Carlo simulations for adiabatic ensembles and a genetic algorithm to research and educational contexts. In the Introduction, we discuss some concepts of thermodynamics, statistical mechanics and ensembles relevan...
We analyze the general relation between canonical and grand canonical ensembles in the thermodynamic limit. We begin our discussion by deriving, with an alternative approach, some standard results first obtained by Kac and coworkers in the late 1970s...
Here, we investigate how the local properties of particles in a thermal bath may influence the thermodynamics of the bath, and consequently alter the statistical mechanics of subsystems that comprise the bath. We are guided by the theory of small-sys...
The first part of this work provides a review of recent research on generalised entropies and their origin, as well as its application to black hole thermodynamics. To start, it is shown that the Hawking temperature and the Bekenstein–Hawking e...
The basic microsopic physical laws are time reversible. In contrast, the second law of thermodynamics, which is a macroscopic physical representation of the world, is able to describe irreversible processes in an isolated system through the change of...
Statistical mechanics is a physics theory that deals with ensembles of microstates of a system compatible with environmental constraints and that on average define a thermodynamic state. The evolution of a small system is normally subjected to changi...
After reviewing the peculiar thermodynamics and statistical mechanics of self-gravitating systems, we consider the case of a “binary star” consisting of two particles of size a in gravitational interaction in a box of radius R. The calori...
The properties of an infinite system at a continuous phase transition are characterised by non-trivial critical exponents. These non-trivial exponents are related to scaling relations of the thermodynamic potential. The scaling properties of the sing...
The Gibbs paradox in statistical mechanics is often taken to indicate that already in the classical domain particles should be treated as fundamentally indistinguishable. This paper shows, on the contrary, how one can recover the thermodynamical acco...
The determination of RNA secondary structure (RSS) could help understand RNA’s functional mechanisms, guiding the design of RNA-based therapeutics, and advancing synthetic biology applications. However, traditional methods such as NMR for deter...
Utilizing reanalysis and high sensitivity W-band radar observations from CloudSat, this study assesses simulated high-latitude (55–82.5°) precipitation and its future changes under the RCP8.5 global warming scenario. A subset of models was selected b...
From the perspective of the statistical fluctuation theory, we explore the role of the thermodynamic geometries and vacuum (in)stability properties for the topological Einstein–Yang–Mills black holes. In this paper, from the perspective of the state-...
In this review we summarize, expand, and set in context recent developments on the thermodynamics of black holes in extended phase space, where the cosmological constant is interpreted as thermodynamic pressure and treated as a thermodynamic variable...
Glycosaminoglycans (GAGs) are linear, structurally diverse, conformationally complex carbohydrate polymers that may contain up to 200 monosaccharides. These characteristics present a challenge for studying GAG conformational thermodynamics at atomic...
Equilibrium statistics of Hamiltonian systems is correctly described by the microcanonical ensemble. Classically this is the manifold of all points in the N-body phase space with the given total energy. Due to Boltzmann's principle, eS=tr(δ(E-H)), it...
The thermodynamic properties of the interacting particle–antiparticle boson system at high temperatures and densities were investigated within the framework of scalar and thermodynamic mean-field models. We assume isospin (charge) density conse...
We present a novel implementation of the adaptively annealed thermodynamic integration technique using Hamiltonian Monte Carlo (HMC). Thermodynamic integration with importance sampling and adaptive annealing is an especially useful method for estimat...
We present a novel implementation of the adaptively annealed thermodynamic integration technique using Hamiltonian Monte Carlo (HMC). Thermodynamic integration with importance sampling and adaptive annealing is an especially useful method for estimat...
In a wavefunction-only philosophy, thermodynamics must be recast in terms of an ensemble of wavefunctions. In this perspective we study how to construct Gibbs ensembles for magnetic quantum spin models. We show that with free boundary conditions and...
A. Huxley’s equations were used to determine the mechanical properties of muscle myosin II (MII) at the molecular level, as well as the probability of the occurrence of the different stages in the actin–myosin cycle. It was then possible to use the f...
Werner Heisenberg introduced the notion of quantum potentia in order to accommodate the indeterminism associated with quantum measurement. Potentia captures the capacity of the system to be found to possess a property upon a corresponding sharp measu...
We have described for the first time the thermodynamic state of a highly confined single-phase and single-component fluid in a slit pore using Hill’s thermodynamics of small systems. Hill’s theory has been named nanothermodynamics. We started by cons...
In the absence of work, the exchange of heat of a sample of matter corresponds to the change of its internal energy, given by the kinetic energy of random translational motion of all its constituent atoms or molecules relative to the center of mass o...
Tropical cyclones (TCs) are characterized by robust vortical motion and intense thermodynamic processes, often causing damage in coastal cities as they result in landfall. Accurately estimating the ensemble mean of TC precipitation is critical for fo...
We calculated the magnetocaloric properties of the molecular nanomagnet Cu5-NIPA, consisting of five spins S = 1 / 2 arranged in two corner-sharing triangles (hourglass-like structure without magnetic frustration). The thermodynamics of the s...
Machine learning potentials, particularly the deep potential (DP) model, have revolutionized molecular dynamics (MD) simulations, striking a balance between accuracy and computational efficiency. To facilitate the DP model’s integration with th...
In this paper, we continue the study of the thermodynamics of fluid elements in isothermal turbulent self-gravitating systems, presented by molecular clouds. We build the model again on the hypothesis that, locally, the turbulent kinetic energy per f...
In this work, we study the thermodynamics of a hybrid system based on the Da Providencia–Schütte Hamiltonian. The model consists of bosons, i.e., photons in a cavity, interacting with an ensemble of spins through a pseudo-Hermitian Hamilto...
The spatial block analysis (SBA) method has been introduced to efficiently extrapolate thermodynamic quantities from finite-size computer simulations of a large variety of physical systems. In the particular case of simple liquids and liquid mixtures...
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