Related papers: First-principles calculation of entropy for liquid…
We utilize the lattice cluster theory (LCT) of polymer fluids to show that the configurational entropy, enthalpy, and internal energy are all closely interrelated, as suggested by recent measurements by Caruthers and Medvedev, so that the…
A new potential vorticity is derived by using a specific entropy formulation expressed in terms of a moist-air entropy potential temperature. The new formulation is compared with Ertel's version and with others based on virtual and…
Inspired by the holographic computation of large interval entanglement entropy of two dimensional conformal field theory at high temperature, it was proposed that the thermal entropy is related to the entanglement entropy as…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
This article deals with the error estimates for numerical approximations of the entropy solutions of coupled systems of nonlocal hyperbolic conservation laws. The systems can be strongly coupled through the nonlocal coefficient present in…
Although an intimate relation between entropy and diffusion has been advocated for many years and even seems to have been verified in theory and experiments, a quantitatively reliable study, and any derivation of an algebraic relation…
Smoothed particle hydrodynamics (SPH) is typically used for barotropic fluids, where the pressure depends only on the local mass density. Here, we show how to incorporate the entropy into the SPH, so that the pressure can also depend on the…
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…
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…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
We calculate self-consistently the mutual dependence of electron correlations and electron-defect scattering for a two dimensional electron gas at finite temperature. We employ an STLS approach to calculate the electron correlations while…
Approximation of entropies of various types using machine learning (ML) regression methods are shown for the first time. The ML models presented in this study define the complexity of the short time series by approximating dissimilar…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The ultrafast control of materials has opened the possibility to investigate non-equilibrium states of matter with striking properties, such as transient superconductivity and ferroelectricity, ultrafast magnetization and demagnetization,…
We present an analysis of two thermodynamic techniques for determining equilibria of self-gravitating systems. One is the Lynden-Bell entropy maximization analysis that introduced violent relaxation. Since we do not use the Stirling…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
Recently there have been significant theoretical advances in our understanding of liquids and dense supercritical fluids based on their ability to support high frequency transverse (shear) waves. Here, we have constructed a new computer…
Understanding the performance of electrochemical energy storage systems requires probing the electrochemical properties at each layer and interface during cell operation. While traditional onboard and operando methods can measure impedance,…
High-entropy materials shift the traditional materials discovery paradigm to one that leverages disorder, enabling access to unique chemistries unreachable through enthalpy alone. We present a self-consistent approach integrating…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…