[图书][B] Nonequilibrium generating functional and dynamics of coarse-grained variables

S Majaniemi - 2004 - aaltodoc.aalto.fi
A generating functional formalism is developed to facilitate the derivation of coarse-grained
dynamics of macroscopically relevant variables in various types of many-body problems …

Multiscale Approach to Fluid-Solid Interfaces: An overview of methodologies coupling fluid mechanics to molecular dynamics and quantum theory

TF Viscondi, A Grigolo, JAP Aranha, JRC Piqueira… - Polytechnica, 2019 - Springer
In conventional fluid mechanics, the chemical composition and thermodynamic state of a
fluid-solid interface are not considered when establishing velocity-field boundary conditions …

[PDF][PDF] Accurate coarse-grained potentials for soft matter systems

R Blaak, B Capone, CN Likos… - Computational Trends in …, 2015 - researchgate.net
In this Chapter, we present the general statistical-mechanical theory for the derivation of
effective Hamiltonians for arbitrary many-body systems in thermodynamic equilibrium. The …

Electronic coarse graining: Predictive atomistic modeling of condensed matter

FS Cipcigan, J Crain, VP Sokhan, GJ Martyna - Reviews of Modern Physics, 2019 - APS
Atoms and molecules adapt to their environment through a rich hierarchy of electronic
responses. These include dipolar many-body polarization contributions arising in the …

Statistical mechanics of coarse-graining

P Espanol - Novel methods in soft matter simulations, 2004 - Springer
We review the concepts of the theory of coarse-graining and its mathematical background
based on the projection operator technique. The objective of the theory is to derive the …

Phase-field modeling of dynamical interface phenomena in fluids

T Ala-Nissila, S Majaniemi, K Elder - Novel methods in soft matter …, 2004 - Springer
We discuss recent developments and applications of phase-field models to describe
interface phenomena far from equilibrium. The basic idea is to coarse-grain over …

The mathematical procedure of coarse graining: From Grad's ten-moment equations to hydrodynamics

HC Öttinger, H Struchtrup - Multiscale Modeling & Simulation, 2007 - SIAM
We employ systematic coarse graining techniques to derive hydrodynamic equations from
Grad's ten-moment equations. The coarse graining procedure is designed such that it …

[HTML][HTML] Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics

P Español, A Donev - The Journal of Chemical Physics, 2015 - pubs.aip.org
We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an
isothermal simple fluid by performing a systematic coarse graining of the underlying …

[PDF][PDF] Differentiable mesoscopic fields in molecular dynamics simulation: construction, dynamics, and coupling of length scales

A Streit, RE Zillich, P Baumann… - Multiscale Materials …, 2006 - researchgate.net
Based on previous work of one of the authors, we define “coarse grained” local observables
for temperature and stress, which are thermodynamically consistent and continuously …

Expanded Density Functionals

JK Percus - 1996 - ACS Publications
The free energy density functional format is increasingly used to represent the structure of
non-uniform fluids in thermal equilibrium. This representation can often be simplified and …