A kinetic chain growth algorithm in coarse-grained simulations

Statistical properties of linear-hyperbranched graft copolymers prepared via “hypergrafting” of ABm monomers from linear B-functional core chains: A molecular dynamics simulation

(2015) Hauke Rabbel et al.   JOURNAL OF CHEMICAL PHYSICS

A parallel algorithm for step- and chain-growth polymerization in molecular dynamics

(2015) Pierre de Buyl et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Cross-Linking on the Structure and Growth of Polymer Films Prepared by Interfacial Polymerization

(2015) Anatoly V. Berezkin et al.   LANGMUIR

Modeling free radical polymerization using dissipative particle dynamics

(2015) Xin Yong et al.   POLYMER

Linear interfacial polymerization: Theory and simulations with dissipative particle dynamics

(2014) Anatoly V. Berezkin et al.   JOURNAL OF CHEMICAL PHYSICS

Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential

(2014) YuTing Ouyang et al.   Science China-Chemistry

A coarse-grained molecular dynamics – reactive Monte Carlo approach to simulate hyperbranched polycondensation

(2014) Zidan Zhang et al.   RSC Advances

Investigation the interphase formation process of carbon fiber/epoxy composites using a multiscale simulation method

(2013) Min Li et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: Simulation of reactive polymer coupling and interfacial polymerization

(2013) Anatoly V. Berezkin et al.   JOURNAL OF CHEMICAL PHYSICS

GALAMOST: GPU-accelerated large-scale molecular simulation toolkit

(2013) You-Liang Zhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Harnessing Interfacially-Active Nanorods to Regenerate Severed Polymer Gels

(2013) Xin Yong et al.   NANO LETTERS

Classical Reactive Molecular Dynamics Implementations: State of the Art

(2012) Karim Farah et al.   CHEMPHYSCHEM

Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations

(2012) Changwoon Jang et al.   MACROMOLECULES

A comprehensive Monte Carlo simulation of styrene atom transfer radical polymerization

(2011) Mohammad Najafi et al.   CHINESE JOURNAL OF POLYMER SCIENCE

Diffusion-limited hyperbranched polymers with substitution effect

(2011) Long Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System

(2011) Hong Liu et al.   MACROMOLECULES

Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers

(2010) Karim Farah et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computer Simulation of Controlled Radical Polymerization: Effect of Chain Confinement Due to Initiator Grafting Density and Solvent Quality in “Grafting From” Method

(2010) Salomon Turgman-Cohen et al.   MACROMOLECULES

Simulation of End-Coupling Reactions at a Polymer−Polymer Interface: The Mechanism of Interfacial Roughness Development

(2010) Anatoly V. Berezkin et al.   MACROMOLECULES

Classical interatomic potential model for Si/H/Br systems and its application to atomistic Si etching simulation by HBr+

(2009) T. Nagaoka et al.   JOURNAL OF APPLIED PHYSICS

Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. II. Supramolecular diblock copolymers

(2009) Martin Lísal et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Surface-Initiated Polymerization Rate and Initiator Density on the Properties of Polymer Brushes

(2009) Hong Liu et al.   MACROMOLECULES

Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites

(2009) Radovan Toth et al.   MACROMOLECULES

Mechanical behavior of highly cross-linked polymer networks and its links to microscopic structure

(2009) Debashish Mukherji et al.   PHYSICAL REVIEW E

Polymer chain generation for coarse-grained models using radical-like polymerization

(2008) Michel Perez et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation

Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures

(2008) Hu-Jun Qian et al.   MACROMOLECULES