Systematic Coarse Graining: “Four Lessons and A Caveat” from Nonequilibrium Statistical Mechanics

2007/11/01 by Hans Christian Öttinger · 3 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Block Copolymer Self-Assembly #Brownian dynamics #Brownian motion #Material Dynamics and Properties #Molecular dynamics #Non-equilibrium thermodynamics #Rheology and Fluid Dynamics Studies #Sketch #Statistical mechanics #cond-mat.stat-mech

paper · pdf · doi:10.1557/mrs2007.191

published as MRS Bulletin 32 (2007) 936-940 · 15 pages, 4 figures

openalex publication_date 2007/11/01 · arxiv created 2009/10/08 · openalex created_date 2016/06/24 · arxiv updated 2018/03/09 · openalex updated_date 2026/08/05

Abstract

With the guidance offered by nonequilibrium statistical thermodynamics, simulation techniques are elevated from brute-force computer experiments to systematic tools for extracting complete, redundancy-free and consistent coarse grained information for dynamic systems. We sketch the role and potential of Monte Carlo, molecular dynamics and Brownian dynamics simulations in the thermodynamic approach to coarse graining. A melt of entangled linear polyethylene molecules serves us as an illustrative example.

Citations

• Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
• Simulated Tempering: A New Monte Carlo Scheme
• Canonical dynamics: Equilibrium phase-space distributions
• A molecular dynamics method for simulations in the canonical ensemble
• Molecular dynamics simulations at constant pressure and/or temperature
• Dynamics and thermodynamics of complex fluids. I. Development of a general formalism

Cited by

• Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers
• On the stupendous beauty of closure
• Nonequilibrium Thermodynamics of the First and Second Kind: Averages and Fluctuations