相关论文: Coarse-grained local available potential energy

We study the evolution of closed inextensible planar curves under a second order flow that decreases the $p$-elastic energy. A short time existence result for $p \in (1,\infty)$ is obtained via a minimizing movements method. For $p = 2$,…

Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…

A model reduction technique based on an optimization principle is employed to coarse-grain inviscid, incompressible fluid dynamics in two dimensions. In this reduction the spectrally-truncated vorticity equation defines the microdynamics,…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach…

The critical behaviour of a system of two coupled scalar fields in three dimensions is studied within the formalism of the effective average action. The fixed points of the system are identified and the crossover between them is described…

Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been…

In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…

In this paper we explore a possibility that all transport turbulent models are contained in a coarse-grained kinetic equation. Building on a recent work by H.Chen et al (2004), we account for fluctuations of a single -point probability…

We consider compressible fluid flow on an evolving surface with a piecewise Lipschitz-continuous boundary from an energetic point of view. We employ both an energetic variational approach and the first law of thermodynamics to make a…

Coarse-graining (CG) is a systematic reduction of the number of degrees of freedom (DOF) used to describe a system of interest. CG can be thought of as a projection on coarse-grained DOF and is therefore dependent on the functions used to…

This review is a tutorial for scientists interested in the problem of protein structure prediction, particularly those interested in using coarse-grained molecular dynamics models that are optimized using lessons learned from the energy…

We show that a mesoscopic coarse-grained dynamics model which incorporates the transient potential can be formally derived from an underlying microscopic dynamics model. As a microscopic dynamics model, we employ the overdamped Langevin…

We study the motion of an overdamped particle connected to a thermal heat bath in the presence of an external periodic potential in one dimension. When we coarse-grain, i.e., bin the particle positions using bin sizes that are larger than…

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…

We employ a coarse-graining approach to analyze nonlinear cascades in Boussinesq flows using high-resolution simulation data. We derive budgets which resolve the evolution of energy and potential enstrophy simultaneously in space and in…

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…

We investigate the local energy flux rate $\Pi_\ell(\bf x)$ towards small scales in isotropic turbulent flows using direct numerical simulations and applying different low-pass filters. Two different filters are examined, a sharp Fourier…

A hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The multi-scale nature imposes a challenge to…

Previously, using an incompressible von K\'arm\'an-Howarth formalism, the behavior of cross-scale energy transfer in magnetic reconnection and turbulence was found to be essentially identical to each other, independent of an external…