Numerical calculation of free-energy barriers for entangled polymer nucleation

The Tough Journey of Polymer Crystallization: Battling with Chain Flexibility and Connectivity

(2019) Xiaoliang Tang et al.   MACROMOLECULES

Intramolecular and Intermolecular Packing in Polymer Crystallization

(2019) Shijun Wang et al.   MACROMOLECULES

Interlude of metastability in the melting of polymer crystals

(2019) Kiran Iyer et al.   JOURNAL OF CHEMICAL PHYSICS

Langevin dynamics simulation of crystallization of ring polymers

(2018) Kiran Iyer et al.   JOURNAL OF CHEMICAL PHYSICS

Lattice models and Monte Carlo methods for simulating DNA origami self-assembly

(2018) Alexander Cumberworth et al.   JOURNAL OF CHEMICAL PHYSICS

Local structure order assisted two-step crystal nucleation in polyethylene

(2017) Xiaoliang Tang et al.   PHYSICAL REVIEW MATERIALS

Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

(2016) Omar Valsson et al.   Annual Review of Physical Chemistry

A Review of Classical and Nonclassical Nucleation Theories

(2016) S. Karthika et al.   CRYSTAL GROWTH & DESIGN

Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension

(2016) David A. Nicholson et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of monodisperse/bidisperse polymer melt crystallization

(2016) Vasilii Triandafilidi et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Communication: Theoretical prediction of free-energy landscapes for complex self-assembly

(2015) William M. Jacobs et al.   JOURNAL OF CHEMICAL PHYSICS

Chain Trajectory and Crystallization Mechanism of a Semicrystalline Polymer in Melt- and Solution-Grown Crystals As Studied Using 13C–13C Double-Quantum NMR

(2015) You-lee Hong et al.   MACROMOLECULES

All Polymer Diffusion Regimes Covered by Combining Field-Cycling and Field-Gradient 1H NMR

(2015) B. Kresse et al.   MACROMOLECULES

Rational design of self-assembly pathways for complex multicomponent structures

(2015) William M. Jacobs et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Erasing no-man’s land by thermodynamically stabilizing the liquid–liquid transition in tetrahedral particles

(2014) Frank Smallenburg et al.   Nature Physics

Frozen Topology: Entanglements Control Nucleation and Crystallization in Polymers

(2014) Chuanfu Luo et al.   PHYSICAL REVIEW LETTERS

Numerical Evidence for Nucleated Self-Assembly of DNA Brick Structures

(2014) Aleks Reinhardt et al.   PHYSICAL REVIEW LETTERS

Note: Homogeneous TIP4P/2005 ice nucleation at low supercooling

(2013) Aleks Reinhardt et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene

(2013) Peng Yi et al.   MACROMOLECULES

Short-Range Order in Polyethylene Melts: Identification and Characterization

(2013) José A. Martins et al.   MACROMOLECULES

Visualizing kinetic pathways of homogeneous nucleation in colloidal crystallization

(2013) Peng Tan et al.   Nature Physics

Simulations: The dark side

(2013) D. Frenkel   European Physical Journal Plus

The non-classical nucleation of crystals: microscopic mechanisms and applications to molecular crystals, ice and calcium carbonate

(2012) R P Sear   INTERNATIONAL MATERIALS REVIEWS

Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water

(2012) Aleks Reinhardt et al.   JOURNAL OF CHEMICAL PHYSICS

Disentanglement of Linear Polymer Chains Toward Unentangled Crystals

(2012) Chuanfu Luo et al.   ACS Macro Letters

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

(2011) Jamshed Anwar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular simulation of bundle-like crystal nucleation from n-eicosane melts

(2011) Gregory C. Rutledge   JOURNAL OF CHEMICAL PHYSICS

Growth Pathway and Precursor States in Single Lamellar Crystallization: MD Simulations

(2011) Chuanfu Luo et al.   MACROMOLECULES

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Enhanced Sampling of Nonequilibrium Steady States

(2010) Alex Dickson et al.   Annual Review of Physical Chemistry

Functionalized cellulose nanocrystals as biobased nucleation agents in poly(l-lactide) (PLLA) – Crystallization and mechanical property effects

(2010) Aihua Pei et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Molecular dynamics simulations of semicrystalline polymers: Crystallization, melting, and reorganization

(2010) Jens-Uwe Sommer et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization

(2009) Chuanfu Luo et al.   COMPUTER PHYSICS COMMUNICATIONS

Molecular simulation of crystal nucleation in n-octane melts

(2009) Gregory C. Rutledge   JOURNAL OF CHEMICAL PHYSICS

New Understanding in Tuning Toughness of β-Polypropylene: The Role of β-Nucleated Crystalline Morphology

(2009) Feng Luo et al.   MACROMOLECULES

Coexistence of Melting and Growth during Heating of a Semicrystalline Polymer

(2009) Chuanfu Luo et al.   PHYSICAL REVIEW LETTERS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

Linear and nonlinear shear flow behavior of monodisperse polyisoprene melts with a large range of molecular weights

(2008) Dietmar Auhl et al.   JOURNAL OF RHEOLOGY

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS