Rotational motion of methane within the confines of zeolite NaCa A: molecular dynamics and ab initio calculations.

@article{Kumar2002RotationalMO,
  title={Rotational motion of methane within the confines of zeolite NaCa A: molecular dynamics and ab initio calculations.},
  author={A V Anil Kumar and Subramanian Yashonath and Marcel H. F. Sluiter and Yoshiyuki Kawazoe},
  journal={Physical review. E, Statistical, nonlinear, and soft matter physics},
  year={2002},
  volume={65 1 Pt 1},
  pages={011203}
}
Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio calculations have been reported. Methane shows a preferential orientation during its passage through the eight-ring window. Partial freezing of certain rotational degrees of freedom is observed during the passage of methane through the eight-ring window, which acts as a bottleneck for diffusion of methane. Both the orientation and the rotational motion of methane and its experimental verification… CONTINUE READING