Related papers: Coarse-grained local available potential energy
We introduce a coarse-grained description of the surface energy of a nematic liquid crystal. The thermal fluctuations of the nematic director close to the surface renormalize at macroscopic scales the bare surface potential in a…
We consider several multiscale-in-time kinetic Monte Carlo models, in which some variables evolve on a fast time scale, while the others evolve on a slow time scale. In the first two models we consider, a particle evolves in a…
We construct a new coarse-grained effective potential which enables us to estimate the probabilities of thermal fluctuations above an arbitrary threshold at different length scales.
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
The electromagnetic energy equation is analyzed term by term in a 3D simulation of kinetic reconnection previously reported by \citet{vapirev2013formation}. The evolution presents the usual 2D-like topological structures caused by an…
The dynamics of colloidal particles in potential energy landscapes have mainly been investigated theoretically. In contrast, here we discuss the experimental realization of potential energy landscapes with the help of light fields and the…
The transition into a glassy state of the ensemble of static, mechanically stable configurations of a tapped granular pile is explored using extensive molecular dynamics simulations. We show that different horizontal sub-regions ("layers")…
We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling:…
The emergence of macroscopic variables can be effected through {\it coarse graining}. Despite practical and fundamental benefits conveyed by this partitioning of state space, the apparently subjective nature of the selection of coarse…
The construction of accurate interatomic potentials, and related fields of forces, from equilibrium conformational distributions of molecules is a crucial step in coarse-grained modeling. In this work we show that in order to develop…
By exact projection in phase space we derive the generalized Langevin equation (GLE) for time-filtered observables. We employ a general convolution filter that directly acts on arbitrary phase-space observables and can involve low-pass,…
The aggregation equation arises naturally in kinetic theory in the study of granular media, and its interpretation as a 2-Wasserstein gradient flow for the nonlocal interaction energy is well-known. Starting from the spatially homogeneous…
These lecture notes review the theoretical problems associated with coarse-graining the observed inhomogeneous structure of the universe at late epochs, of describing average cosmic evolution in the presence of growing inhomogeneity, and of…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
We show existence and uniqueness of strong solutions to a Navier-Stokes/Cahn-Hilliard type system on a given two-dimensional evolving surface in the case of different densities and a singular (logarithmic) potential. The system describes a…
Recently, significant progress has been made in conceptually describing the dynamic aspects of coarse particle entrainment, which has been explored experimentally for open channel flows. The aim of this study is to extend the application of…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…
A collisionless plasma possesses a certain amount of "available energy", which is that part of the thermal energy that can be converted into field energy. Here, a calculation is presented of the available energy carried by trapped electrons…
A diffused interface model describing the evolution of two conterminous incompressible fluids in a porous medium is discussed. The system consists of the Cahn-Hilliard equation with Flory-Huggins logarithmic potential, coupled via surface…
Exact analytical expressions for available potential energy density (APE) and available potential vorticity (APV) are derived from first principles. These APE and APV expressions align with previously known quantities found using…