Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

(2019) Malgorzata Kowalik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Shift of the laser ablation center on CFRP induced by the vortex in the boundary layer of tangential airflow

(2019) Pengyu Nan et al.   INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY

Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations

(2018) Fuping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide

(2015) Xu Lu et al.   POLYMER DEGRADATION AND STABILITY

ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound

(2013) Zhijun Diao et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

(2013) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Temperature Oxidation of SiC-Based Composite: Rate Constant Calculation from ReaxFF MD Simulations, Part II

(2013) David A. Newsome et al.   Journal of Physical Chemistry C

Determination of characteristic parameters for the thermal decomposition of epoxy resin/carbon fibre composites in cone calorimeter

(2012) D. Quang Dao et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Molecular Modeling Approach to Prediction of Thermo-Mechanical Behavior of Thermoset Polymer Networks

(2012) Natalia B. Shenogina et al.   MACROMOLECULES

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems

(2010) Sébastien Le Roux et al.   COMPUTATIONAL MATERIALS SCIENCE

Modeling initial stage of phenolic pyrolysis: Graphitic precursor formation and interfacial effects

(2010) Tapan G. Desai et al.   POLYMER

Quantum Thermal Bath for Molecular Dynamics Simulation

(2009) Hichem Dammak et al.   PHYSICAL REVIEW LETTERS