Simulation of the random scission of C-C bonds in the initial stage of the thermal degradation of polyethylene

Computational and Theoretical Polymer Science

Volumn 11, Issue 2, 2001, Pages 155-166

  Doruker, P ^a   Wang, Y ^a   Mattice, W L ^a  

^a UNIVERSITY OF AKRON   (United States)

Author keywords

Polyethylene; Random scission; Thermal degradation

Indexed keywords

AMORPHOUS FILMS; CHEMICAL BONDS; CHEMICAL REACTIONS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; PROBABILITY; PYROLYSIS; THIN FILMS;

RANDOM SCISSION REACTIONS;

POLYETHYLENES;

COMPUTER SIMULATION; DEGRADATION; MOLECULAR WEIGHT; POLYETHYLENE; TEMPERATURE EFFECT; THERMAL PROPERTY;

EID: 0033768351     PISSN: 10893156     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1089-3156(99)00078-1     Document Type: Article

References (13)

1. Molecular dynamics study of the depolymerization reaction in simple polymers
2. Molecular dynamics of initial events in the thermal degradation of polymers
3. Molecular modeling of polymer flammability: Application to the design of flame-resistant polyethylene
4. Molecular dynamics simulation of the thermal degradation of nano-confined polypropylene
5. Application of molecular dynamics to the study of thermal degradation in aromatic polymers. I. Polystyrene
6. Equilibrium and dynamic properties of polymethylene melts from molecular dynamics simulations. I. n-Tridecane
7. An optimized united atom model for simulations of polymethylene melts
8. Molecular dynamics with coupling to an external heat bath
9. Introduction of short and long range energies to simulate real chains on the 2nd lattice
10. Estimation of long-range interactions in coarse-grained rotational isomeric state polyethylene chains on a high coordination lattice
11. Reverse mapping of coarse-grained polyethylene chains from the second nearest neighbor diamond lattice to an atomistic model in continuous space
12. Simulations of polyethylene thin films on a high coordination lattice