相关论文: Coarse-grained local available potential energy
Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regression method, have been very successful at producing…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
Capturing the correct dynamics at the Coarse-Grained (CG) scale remains a central challenge in the advancement of systematic CG models for soft matter simulations. The Generalized Langevin Equation (GLE), rooted in the Mori-Zwanzig…
We consider a discrete model of planar elasticity where the particles, in the reference configuration, sit on a regular triangular lattice and interact through nearest neighbor pairwise potentials, with bonds modeled as linearized elastic…
Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems…
Dynamical energy analysis was recently introduced as a new method for determining the distribution of mechanical and acoustic wave energy in complex built up structures. The technique interpolates between standard statistical energy…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
Under suitable regularity assumptions the $p$-elastic energy of a planar set $E\subset\mathbb{R}^2$ is defined to be $\int_{\partial E} 1 + |k_{\partial E}|^p \,\, d\mathcal{H}^1,$ where $k_{\partial E}$ is the curvature of the boundary…
Convective available potential energy (CAPE), a metric associated with severe weather, is expected to increase with warming. Under the most widely-accepted theory, developed for strongly convective regimes, mean CAPE should rise following…
A new arbitrary Lagrangian-Eulerian (ALE) formulation for Navier-Stokes flow on self-evolving surfaces is presented. It is based on a general curvilinear surface parameterization that describes the motion of the ALE frame. Its in-plane part…
Stochastic thermodynamics provides the framework to analyze thermodynamic laws and quantities along individual trajectories of small but fully observable systems. If the observable level fails to capture all relevant degrees of freedom,…
Multiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively expensive at time and length scales beyond the molecular level.…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
A unified framework for coupled Navier-Stokes/Cahn-Hilliard equations is developed using, as a basis, a balance law for microforces in conjunction with constitutive equations consistent with a mechanical version of the second law. As a…
This study presents physical observations and insights into particle migration characteristics throughout the suffusion process. Using a purpose-built coaxial permeameter cell, suffusion experiments were conducted on idealised internally…
The combination of high-dimensionality and disparity of time scales encountered in many problems in computational physics has motivated the development of coarse-grained (CG) models. In this paper, we advocate the paradigm of data-driven…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
Systems operating out of equilibrium exchange energy and matter with the environment, thus producing entropy in their surroundings. Since the entropy production depends on the current flowing throughout the system, its quantification is…
The available energy of a plasma is defined as the maximum amount by which the plasma energy can be lowered by volume-preserving rearrangements in phase space, a so-called Gardner re-stacking. A general expression is derived for the…
We present an energy-stable scheme for numerically approximating the governing equations for incompressible two-phase flows with different densities and dynamic viscosities for the two fluids. The proposed scheme employs a scalar-valued…