Assessing numerical methods for molecular and particle simulation

Coupling between intra- and inter-chain orderings in flow-induced crystallization of polyethylene: A non-equilibrium molecular dynamics simulation study

(2017) Junsheng Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulation of the Effects of Layer Thickness and Chain Tilt on Tensile Deformation Mechanisms of Semicrystalline Polyethylene

(2017) In-Chul Yeh et al.   MACROMOLECULES

Flow and aggregation of rod-like proteins in slit and cylindrical pores coated with polymer brushes: an insight from dissipative particle dynamics

(2017) Zbyšek Posel et al.   Soft Matter

A Review of Multiscale Computational Methods in Polymeric Materials

(2017) Ali Gooneie et al.   Polymers

Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts

(2017) Kazuaki Takahashi et al.   Polymers

Modeling and simulation techniques for polymer nanoparticle composites – A review

(2016) Luís F.A. Bernardo et al.   COMPUTATIONAL MATERIALS SCIENCE

Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

(2016) Benedict Leimkuhler et al.   JOURNAL OF COMPUTATIONAL PHYSICS

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

(2016) Argyrios Karatrantos et al.   Polymer Reviews

Adaptive Thermostats for Noisy Gradient Systems

(2016) Benedict Leimkuhler et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Polymer-brush lubrication: a review of recent theoretical advances

(2016) T. Kreer   Soft Matter

Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics

(2016) Tatiana Maximova et al.   PLoS Computational Biology

On the numerical treatment of dissipative particle dynamics and related systems

(2015) Benedict Leimkuhler et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime

(2015) K. Speyer et al.   Soft Matter

Internal organization of macromonomers and dendronized polymers based on thiophene dendrons

(2015) Esther Córdova-Mateo et al.   Soft Matter

Polyelectrolyte brushes: theory, modelling, synthesis and applications

(2015) Siddhartha Das et al.   Soft Matter

Polyelectrolyte brushes in external fields: molecular dynamics simulations and mean-field theory

(2015) Holger Merlitz et al.   Soft Matter

Simulating Startup Shear of Entangled Polymer Melts

(2015) Jing Cao et al.   ACS Macro Letters

Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review

(2015) Eric Paquet et al.   Biomed Research International

Molecular scale simulations on thermoset polymers: A review

(2014) Chunyu Li et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Aqueous solutions: state of the art in ab initio molecular dynamics

(2014) A. A. Hassanali et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Mobility Reversal of Polyelectrolyte-Grafted Colloids in Monovalent Salt Solutions

(2014) Shervin Raafatnia et al.   PHYSICAL REVIEW LETTERS

Dynamic structure of unentangled polymer chains in the vicinity of non-attractive nanoparticles

(2014) Ying Li et al.   Soft Matter

Mesoscale hydrodynamics simulations of particle suspensions under shear flow: From hard to ultrasoft colloids

(2013) R. G. Winkler et al.   European Physical Journal-Special Topics

Robust and efficient configurational molecular sampling via Langevin dynamics

(2013) Benedict Leimkuhler et al.   JOURNAL OF CHEMICAL PHYSICS

Computer Simulation of Fifth Generation Dendronized Polymers: Impact of Charge on Internal Organization

(2013) Oscar Bertran et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretically informed entangled polymer simulations: linear and non-linear rheology of melts

(2013) Abelardo Ramírez-Hernández et al.   Soft Matter

Interactions in dendronized polymers: intramolecular dominates intermolecular

(2013) Esther Córdova-Mateo et al.   Soft Matter

Challenges in Multiscale Modeling of Polymer Dynamics

(2013) Ying Li et al.   Polymers

Shear Banding in Molecular Dynamics of Polymer Melts

(2012) Jing Cao et al.   PHYSICAL REVIEW LETTERS

Adaptive stochastic methods for sampling driven molecular systems

(2011) Andrew Jones et al.   JOURNAL OF CHEMICAL PHYSICS

Comparing the Efficiencies of Stochastic Isothermal Molecular Dynamics Methods

(2011) Ben Leimkuhler et al.   JOURNAL OF STATISTICAL PHYSICS

Polymer brushes under flow and in other out-of-equilibrium conditions

(2011) Kurt Binder et al.   Soft Matter

Steady shear rheometry of dissipative particle dynamics models of polymer fluids in reverse Poiseuille flow

(2010) Dmitry A. Fedosov et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic simulations of colloids by core-modified dissipative particle dynamics

(2010) Martin Whittle et al.   JOURNAL OF CHEMICAL PHYSICS

Molecularly derived constitutive equation for low-molecular polymer melts from thermodynamically guided simulation

(2010) Patrick Ilg et al.   JOURNAL OF RHEOLOGY

Molecular dynamics simulations of glassy polymers

(2010) Jean-Louis Barrat et al.   Soft Matter

Projection of atomistic simulation data for the dynamics of entangled polymers onto the tube theory: calculation of the segment survival probability function and comparison with modern tube models

(2010) Pavlos S. Stephanou et al.   Soft Matter

Structural properties of hyperbranched polymers in the melt under shear via nonequilibrium molecular dynamics simulation

(2009) Tu C. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts

(2009) Patrick Ilg et al.   PHYSICAL REVIEW E

Stochastic thermostats: comparison of local and global schemes

(2008) Giovanni Bussi et al.   COMPUTER PHYSICS COMMUNICATIONS

Configurational temperature control for atomic and molecular systems

(2008) Karl P. Travis et al.   JOURNAL OF CHEMICAL PHYSICS