Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology

Transient forces and non-equilibrium states in sheared polymer networks

(2011) J. Sprakel et al.   EPL

Mesoscale modeling of the rheology of pressure sensitive adhesives through inclusion of transient forces

(2011) J. T. Padding et al.   Soft Matter

Analytical rescaling of polymer dynamics from mesoscale simulations

(2010) I. Y. Lyubimov et al.   JOURNAL OF CHEMICAL PHYSICS

Chain dynamics of poly(ethylene-alt-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamics

(2010) R. Pérez-Aparicio et al.   JOURNAL OF CHEMICAL PHYSICS

Brownian dynamics simulations of single polymer chains with and without self-entanglements in theta and good solvents under imposed flow fields

(2010) Nazish Hoda et al.   JOURNAL OF RHEOLOGY

Stress Relaxation in Entangled Polymer Melts

(2010) Ji-Xuan Hou et al.   PHYSICAL REVIEW LETTERS

From atomistic trajectories to primitive paths to tube models: linking atomistic simulations with the reptation theory of polymer dynamics

(2010) Chunggi Baig et al.   Soft Matter

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance

(2009) Nikos Ch. Karayiannis et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Efficient simulation of noncrossing fibers and chains in a hydrodynamic solvent

(2009) J. T. Padding   JOURNAL OF CHEMICAL PHYSICS

Multiscale Modeling of Coarse-Grained Macromolecular Liquids

(2009) J. McCarty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

(2009) Vagelis A. Harmandaris et al.   MACROMOLECULES

Modeling Entangled Dynamics: Comparison between Stochastic Single-Chain and Multichain Models

(2009) Sathish K. Sukumaran et al.   MACROMOLECULES

Onset of Entanglements Revisited. Topological Analysis

(2009) C. Tzoumanekas et al.   MACROMOLECULES

Onset of Entanglements Revisited. Dynamical Analysis

(2009) F. Lahmar et al.   MACROMOLECULES

Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

(2009) Dominik Fritz et al.   MACROMOLECULES

Primitive Chain Network Simulations of Conformational Relaxation for Individual Molecules in the Entangled State. II. Retraction from Stretched States.

(2009) Yuichi Masubuchi et al.   NIHON REOROJI GAKKAISHI

A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene

(2009) T. Strauch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

(2009) Xiaoyu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe–Andersen equations of motion

(2009) Hu-Jun Qian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale simulation of polymer melt viscoelasticity: Expanded-ensemble Monte Carlo coupled with atomistic nonequilibrium molecular dynamics

(2009) Chunggi Baig et al.   PHYSICAL REVIEW B

Topological analysis of polymeric melts: Chain-length effects and fast-converging estimators for entanglement length

(2009) Robert S. Hoy et al.   PHYSICAL REVIEW E

Computer simulation of the rheology of concentrated star polymer suspensions

(2009) Johan T. Padding et al.   RHEOLOGICA ACTA

Transient forces in flowing soft matter

(2009) W. J. Briels   Soft Matter

Failure-mode transition in transient polymer networks with particle-based simulations

(2009) J. Sprakel et al.   Soft Matter

Equilibrium statistical distributions for subchains in an entangled polymer melt

(2008) F. Greco   EUROPEAN PHYSICAL JOURNAL E

Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate)

(2008) Chunxia Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

(2008) Hossein Ali Karimi-Varzaneh et al.   JOURNAL OF CHEMICAL PHYSICS

A practical method to avoid bond crossing in two-dimensional dissipative particle dynamics simulations

(2008) Hong Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Viscoelasticity and primitive path analysis of entangled polymer liquids: From F-actin to polyethylene

(2008) Nariya Uchida et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability of coarse-grained force fields: The polymer case

(2008) Paola Carbone et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics and rheology of wormlike micelles emerging from particulate computer simulations

(2008) J. T. Padding et al.   JOURNAL OF CHEMICAL PHYSICS

Computer simulations of amorphous polymers: From quantum mechanical calculations to mesoscopic models

(2008) Carlos Alemán et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Whither tube theory: From believing to measuring

(2008) Alexei E. Likhtman   JOURNAL OF NON-NEWTONIAN FLUID MECHANICS

Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains

(2008) Katerina Foteinopoulou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Equilibration and Deformation of Amorphous Polystyrene: Scale-jumping Simulational Approach

(2008) Tim Mulder et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene

(2008) Tim Mulder et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Entangled polymer orientation and stretch under large step shear deformations in primitive chain network simulations

(2008) Kenji Furuichi et al.   RHEOLOGICA ACTA

Coarse-grained model of entangled polymer melts in non-equilibrium

(2008) A. Rakshit et al.   RHEOLOGICA ACTA

Brownian dynamics simulations of concentration coupled shear banding

(2007) A. van den Noort et al.   JOURNAL OF NON-NEWTONIAN FLUID MECHANICS