Related papers: Machine Learning the Entropy to Estimate Free Ener…
We develop an analogy between fluids and black holes to study phase transitions in the latter. The entropy-temperature graph shows the onset of a phase transition without any latent heat. The nature of this continuous (higher order) phase…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
We introduce the concept of stationary metastable states (SMS's) in the presence of another more stable state. The stationary nature allows us to study SMS's by using a restricted partition function formalism as advocated by Penrose and…
This tutorial investigates the convergence of statistical mechanics and learning theory, elucidating the potential enhancements in machine learning methodologies through the integration of foundational principles from physics. The tutorial…
The theory of thermal macroeconomics (TM) analyses economic phenomena within the mathematical framework of classical thermodynamics, using a set of axioms that apply to the purely macroscopic aspects of an economy [CM]. The theory shows…
Aspects of the dynamical glass transition are considered within a mean field spin glass model. At the dynamical transition the the system condenses in a state of lower entropy. The difference, the information entropy or complexity, is…
Targeted free energy perturbation uses an invertible mapping to promote configuration space overlap and the convergence of free energy estimates. However, developing suitable mappings can be challenging. Wirnsberger et al. (2020)…
The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…
Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system embraces. The macroscopical properties of the system are…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general…
Multiscale thermodynamics is a theory of relations among levels of description. Energy and entropy are its two main ingredients. Their roles in the time evolution describing approach of a level (starting level) to another level involving…
We analyze a microscopic RNA model, which includes two widely used models as limiting cases, namely it contains terms for bond as well as for stacking energies. We numerically investigate possible changes in the qualitative and quantitative…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…
We identify a phase transition between two kinds of volume-law entangled phases in non-local but few-body unitary dynamics with local projective measurements. In one phase, a finite fraction of the system belongs to a fully-entangled state,…
We propose utilizing entropy as a diagnostic tool to distinguish between constant and dynamical dark energy models. Entropy, a measure of the system's disorder or information content, captures the complexity and evolution of the universe.…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
We argue that macroscopic electrodynamics is unsuited to describe the process of radiative thermalization between a levitated nanoparticle in high vacuum and the thermal electromagnetic field. Based on physical arguments, we propose a model…