Filler reinforcement in cross-linked elastomer nanocomposites: insights from fully atomistic molecular dynamics simulation

Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation

(2016) Pragati Sharma et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling of Polymer Structure and Conformations in Polymer Nanocomposites from Atomistic to Mesoscale: A Review

(2016) Argyrios Karatrantos et al.   Polymer Reviews

Mesoscale modelling of environmentally responsive hydrogels: emerging applications

(2015) Peter D. Yeh et al.   CHEMICAL COMMUNICATIONS

Dielectric α-relaxation of 1,4-polybutadiene confined between graphite walls

(2015) M. Solar et al.   EUROPEAN PHYSICAL JOURNAL E

Multiscale Modeling of the Polymer–Silica Surface Interaction: From Atomistic to Mesoscopic Simulations

(2015) G. Maurel et al.   Journal of Physical Chemistry C

Hopping Diffusion of Nanoparticles in Polymer Matrices

(2015) Li-Heng Cai et al.   MACROMOLECULES

An Eco-Friendly Scheme for the Cross-Linked Polybutadiene Elastomer via Thiol–Ene and Diels–Alder Click Chemistry

(2015) Jing Bai et al.   MACROMOLECULES

Molecular dynamics simulations of the structural, mechanical and visco-elastic properties of polymer nanocomposites filled with grafted nanoparticles

(2015) Jianxiang Shen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coarse-grained Molecular Dynamics Simulation of the Effects of Strain Rate on Tensile Stress of Cross-Linked Rubber

(2015) Hiromasa Yagyu   SOFT MATERIALS

Prediction of structural and thermomechanical properties of polymers from multiscale simulations

(2015) Gaëtan Maurel et al.   RSC Advances

Sawtooth Tensile Response of Model Semiflexible and Block Copolymer Elastomers

(2014) Bernardo M. Aguilera-Mercado et al.   MACROMOLECULES

Study of the Mechanisms of Filler Reinforcement in Elastomer Nanocomposites

(2014) Alexey A. Gavrilov et al.   MACROMOLECULES

Thermal Properties and Topology of Epoxy Networks: A Multiscale Simulation Methodology

(2014) Alexey A. Gavrilov et al.   MACROMOLECULES

Molecular dynamics simulation of the rupture mechanism in nanorod filled polymer nanocomposites

(2014) Yangyang Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation

(2014) Yangyang Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating and tuning the strain-induced non-linear behavior of polymer nanocomposites: a detailed molecular dynamics simulation study

(2014) Jianxiang Shen et al.   Soft Matter

Detailed simulation of the role of functionalized polymer chains on the structural, dynamic and mechanical properties of polymer nanocomposites

(2014) Jun Liu et al.   Soft Matter

Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach

(2014) Shengwei Deng et al.   RSC Advances

Predicting mechanical response of crosslinked epoxy using ReaxFF

(2013) Gregory M. Odegard et al.   CHEMICAL PHYSICS LETTERS

Molecular Dynamics Study of Interface Structure in Composites Comprising Surface-Modified SiO2Nanoparticles and a Polyimide Matrix

(2013) P. V. Komarov et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Structure of Polymer Layers Grafted to Nanoparticles in Silica–Polystyrene Nanocomposites

(2013) Georgios G. Vogiatzis et al.   MACROMOLECULES

Theory of Localization and Activated Hopping of Nanoparticles in Cross-Linked Networks and Entangled Polymer Melts

(2013) Zachary E. Dell et al.   MACROMOLECULES

COMPUTATIONAL SIMULATION OF ELASTOMER NANOCOMPOSITES: CURRENT PROGRESS AND FUTURE CHALLENGES

(2013) Jun Liu et al.   RUBBER CHEMISTRY AND TECHNOLOGY

MOLECULAR MODELING OF THERMAL AND MECHANICAL PROPERTIES OF ELASTOMERS: A REVIEW

(2013) Kshitij C. Jha et al.   RUBBER CHEMISTRY AND TECHNOLOGY

Effect of nanotube size on the mechanical properties of elastomeric composites

(2013) Alexey A. Gavrilov et al.   Soft Matter

Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites

(2013) Venkat Ganesan et al.   Soft Matter

Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

(2012) G. Maurel et al.   Journal of Chemical Theory and Computation

Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh

(2011) W. Michael Brown et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity

(2011) Guido Raos et al.   JOURNAL OF CHEMICAL PHYSICS

Directed Assembly of Block Copolymers by Sparsely Patterned Substrates

(2011) Yury A. Kriksin et al.   Journal of Physical Chemistry C

Predictors of Cavitation in Glassy Polymers under Tensile Strain: A Coarse-Grained Molecular Dynamics Investigation

(2011) Ali Makke et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Cavitation and Crazing in Rod-Containing Nanocomposites

(2011) Gregory N. Toepperwein et al.   MACROMOLECULES

Investigation of nanotube length effect on the reinforcement efficiency in carbon nanotube based composites

(2010) Mahmood M. Shokrieh et al.   COMPOSITE STRUCTURES

Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system

(2010) Georgios G. Vogiatzis et al.   EUROPEAN POLYMER JOURNAL

Effective reinforcement of carbon nanotubes in polypropylene matrices

(2010) H. Deng et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Molecular dynamics simulation for insight into microscopic mechanism of polymer reinforcement

(2010) Jun Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene

(2010) D. Hossain et al.   POLYMER

Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation

(2009) Jun Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Microscopic Model for the Reinforcement and the Nonlinear Behavior of Filled Elastomers and Thermoplastic Elastomers (Payne and Mullins Effects)

(2008) Samy Merabia et al.   MACROMOLECULES

Long time stress relaxation of amorphous networks under uniaxial tension: The Dynamic Constrained Junction Model

(2008) Haluk Konyali et al.   POLYMER

Theories and simulations of polymer-based nanocomposites: From chain statistics to reinforcement

(2008) Giuseppe Allegra et al.   PROGRESS IN POLYMER SCIENCE