Monte Carlo and molecular dynamics simulations were performed to calculate solubility, S, and diffusion, D, coefficients of oxygen and water in polyethylene, and to obtain a molecular-level understanding of the diffusion mechanism. The permeation coefficient, P, was calculated from the product of S and D. The AMBER force field, which yields the correct polymer densities under the conditions studied, was used for the simulations, and it was observed that the results were not sensitive to the inclusion of atomic charges in the force field. The simulated S for oxygen and water are higher and lower than experimental data, respectively. The calculated diffusion coefficients are in good agreement with experimental data. Possible reasons for the d...
The present work deals with the self-diffusion coefficient of water molecules in amorphous polymeric...
The gas transport properties of cis-1,4-polybutadiene (PBD) [1], atactic poly- propylene (PP) [2], p...
Several novel computer simulation models were developed for predicting electrical, mechanical, therm...
The study of gas permeation in polymers is at the centre of numerous industrial problems. The aim of...
This paper has been peer-reviewed but does not include the final publisher proof-corrections or jour...
The diffusion of small molecules through polymers is important in many areas of polymer science, suc...
It is important for many industrial processes to design new materials with improved selective permea...
The permeation of small molecules through polymer materials has been investigated both experimentall...
Deckers F, Rasim K, Schröder C. Molecular dynamics simulation of polypropylene: diffusion and sorpti...
We have employed molecular simulation to study the permeation of two different gases (CH4 and CO2) i...
Monte Carlo and molecular dynamics simulations were performed to investigate the effect on the solub...
The diffusion of small molecules through polymers is important in many areas of polymer science, suc...
Parallel molecular dynamics simulations have been carried out to determine the permeability of O₂, N...
It is important for many industrial processes to design new materials with improved selective permea...
The transport of small molecules through a polymer membrane is modeled using the computer simulation...
The present work deals with the self-diffusion coefficient of water molecules in amorphous polymeric...
The gas transport properties of cis-1,4-polybutadiene (PBD) [1], atactic poly- propylene (PP) [2], p...
Several novel computer simulation models were developed for predicting electrical, mechanical, therm...
The study of gas permeation in polymers is at the centre of numerous industrial problems. The aim of...
This paper has been peer-reviewed but does not include the final publisher proof-corrections or jour...
The diffusion of small molecules through polymers is important in many areas of polymer science, suc...
It is important for many industrial processes to design new materials with improved selective permea...
The permeation of small molecules through polymer materials has been investigated both experimentall...
Deckers F, Rasim K, Schröder C. Molecular dynamics simulation of polypropylene: diffusion and sorpti...
We have employed molecular simulation to study the permeation of two different gases (CH4 and CO2) i...
Monte Carlo and molecular dynamics simulations were performed to investigate the effect on the solub...
The diffusion of small molecules through polymers is important in many areas of polymer science, suc...
Parallel molecular dynamics simulations have been carried out to determine the permeability of O₂, N...
It is important for many industrial processes to design new materials with improved selective permea...
The transport of small molecules through a polymer membrane is modeled using the computer simulation...
The present work deals with the self-diffusion coefficient of water molecules in amorphous polymeric...
The gas transport properties of cis-1,4-polybutadiene (PBD) [1], atactic poly- propylene (PP) [2], p...
Several novel computer simulation models were developed for predicting electrical, mechanical, therm...