Related papers: Maximum entropy generation rate density and its ap…
Layer formation in a thermally destabilized fluid with stable density gradient has been observed in laboratory experiments and has been proposed as a mechanism for mixing molecular weight in late stages of stellar evolution in regions which…
The nuclear equation-of-state is a topic of highest current interest in nuclear structure and reactions as well as in astrophysics. In particular, the equation-of-state of asymmetric matter and the symmetry energy representing the…
The residual multiparticle entropy (RMPE) of a fluid is defined as the difference, $\Delta s$, between the excess entropy per particle (relative to an ideal gas with the same temperature and density), $s_\text{ex}$, and the pair-correlation…
Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force…
We present a maximum entropy approach to analyze the internal dynamics of a small system in contact with a large bath e.g. a solute-solvent system. For the small solute, the fluctuations around the mean values of observables are not…
The mesoscopic properties of a plasma in a cylindrical magnetic field are investigated from the view point of test-particle dynamics. When the system has enough time and spatial symmetries, a Hamiltonian of a test particle is completely…
Entropy production quantifies the breaking of time-reversal symmetry in non-equilibrium systems. Here, we develop a direct method to obtain closed, tractable expressions for entropy production in a broad class of dynamical density…
The thermodynamic stability of the hard-sphere gas has been examined, using the formalism of scaled particle theory [SPT], and by applying explicitly the conditions of stability required by both the second and third laws of thermodynamics.…
Wet granular materials in a quasi-static steady state shear flow have been studied with discrete particle simulations. Macroscopic quantities, consistent with the conservation laws of continuum theory, are obtained by time averaging and…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
Exploration is critical for solving real-world decision-making problems such as scientific discovery, where the objective is to generate truly novel designs rather than mimic existing data distributions. In this work, we address the…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
We introduce a non-isothermal phase-field crystal model including heat flux and thermal expansion of the crystal lattice. The thermal compatibility condition, as well as a positive entropy-production property, is derived analytically and…
We review current ideas on entropy production during the different stages of a relativistic nuclear collision. This includes recent results on decoherence entropy and the entropy produced during the hydrodynamic phase by viscous effects. We…
The randomness expansion capabilities of semi-device-independent (SDI) prepare and measure protocols are analyzed under the sole assumption that the Hilbert state dimension is known. It's explicitly proved that the maximum certifiable…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
Entropy integrals are widely used as a powerful empirical process tool to obtain upper bounds for the rates of convergence of global empirical risk minimizers (ERMs), in standard settings such as density estimation and regression. The upper…
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…
High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path (MEP) model in computational modeling of chemical reactions…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…