Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model

Multi-Scale Modelling of Plastic Deformation, Damage and Relaxation in Epoxy Resins

(2022) Julian Konrad et al.   Polymers

Unexpected Ductility in Semiflexible Polymer Glasses with Entanglement Length Equal to Their Kuhn Length

(2022) Joseph D. Dietz et al.   PHYSICAL REVIEW LETTERS

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites

(2021) Maximilian Ries et al.   INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES

Facile equilibration of well-entangled semiflexible bead–spring polymer melts

(2021) Joseph D. Dietz et al.   JOURNAL OF CHEMICAL PHYSICS

Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study

(2021) Ahmad Moghimikheirabadi et al.   Polymers

Characteristic Time and Length Scales in Melts of Kremer–Grest Bead–Spring Polymers with Wormlike Bending Stiffness

(2020) Carsten Svaneborg et al.   MACROMOLECULES

Kremer–Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale

(2020) Ralf Everaers et al.   MACROMOLECULES

Unified Analytic Expressions for the Entanglement Length, Tube Diameter, and Plateau Modulus of Polymer Melts

(2020) Robert S. Hoy et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics predictions of thermomechanical properties of an epoxy thermosetting polymer

(2020) Jiadi Fan et al.   POLYMER

A review of advancements in coarse-grained molecular dynamics simulations

(2020) Soumil Y. Joshi et al.   MOLECULAR SIMULATION

Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws

(2019) Maximilian Ries et al.   Polymers

A novel MD-based procedure to obtain the interphase Young’s modulus in nanocomposites

(2016) Saeed Akbari Shandiz et al.   COMPUTATIONAL MATERIALS SCIENCE

How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene

(2012) Hossein Ali Karimi-Varzaneh et al.   CHEMPHYSCHEM

Mechanical behavior and interphase structure in a silica–polystyrene nanocomposite under uniaxial deformation

(2012) Mohammad Rahimi et al.   NANOTECHNOLOGY

Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study

(2011) Azadeh Ghanbari et al.   MACROMOLECULES

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

(2009) Aidan P. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum interpretation of virial stress in molecular simulations

(2008) Arun K. Subramaniyan et al.   INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES