Prediction of structural and thermomechanical properties of polymers from multiscale simulations

Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

(2014) Sébastien Trément et al.   JOURNAL OF CHEMICAL PHYSICS

Fitting coarse-grained distribution functions through an iterative force-matching method

(2013) Lanyuan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Hierarchical Multiscale Modeling of Polymer–Solid Interfaces: Atomistic to Coarse-Grained Description and Structural and Conformational Properties of Polystyrene–Gold Systems

(2013) Karen Johnston et al.   MACROMOLECULES

Hamiltonian Adaptive Resolution Simulation for Molecular Liquids

(2013) Raffaello Potestio et al.   PHYSICAL REVIEW LETTERS

Hierarchical simulations of hybrid polymer–solid materials

(2013) Karen Johnston et al.   Soft Matter

Challenges in Multiscale Modeling of Polymer Dynamics

(2013) Ying Li et al.   Polymers

Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

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

Coarse Grained Simulations of the Electrolytes at the Water–Air Interface from Many Body Dissipative Particle Dynamics

(2012) Aziz Ghoufi et al.   Journal of Chemical Theory and Computation

A predictive multiscale computational framework for viscoelastic properties of linear polymers

(2012) Ying Li et al.   POLYMER

Frictional forces in polyelectrolyte brushes: effects of sliding velocity, solvent quality and salt

(2012) Florent Goujon et al.   Soft Matter

Multiscale modeling of soft matter: scaling of dynamics

(2011) Dominik Fritz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mesoscale modeling of the water liquid-vapor interface: A surface tension calculation

(2011) A. Ghoufi et al.   PHYSICAL REVIEW E

Mesoscale Modeling of Polyelectrolyte Brushes with Salt

(2010) Cyrille Ibergay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comment on “Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function”

(2010) Alexei E. Likhtman et al.   MACROMOLECULES

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

Electrostatic Interactions in Dissipative Particle Dynamics: Toward a Mesoscale Modeling of the Polyelectrolyte Brushes

(2009) Cyrille Ibergay et al.   Journal of Chemical Theory and Computation

Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

(2009) Vagelis A. Harmandaris et al.   MACROMOLECULES

Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function

(2009) Won Bo Lee et al.   MACROMOLECULES

Onset of Entanglements Revisited. Dynamical Analysis

(2009) F. Lahmar et al.   MACROMOLECULES

Mesoscopic Simulation of Entangled Polymer Brushes under Shear: Compression and Rheological Properties

(2009) Florent Goujon et al.   MACROMOLECULES

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 soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

Transferability of coarse-grained force fields: The polymer case

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

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

(2008) Hu-Jun Qian et al.   MACROMOLECULES

Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation

(2008) Tim Mulder et al.   MACROMOLECULES