Theoretical investigation of methane under pressure

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

to appear on Journ. Chem. Phys

Scientific paper

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics techniques, and empirical potentials in the rigid molecule approximation, whose validity was confirmed a posteriori by carrying out it ab initio MD simulations for selected pressure and temperature conditions. Our results for the melting line are in satisfactory agreement with existing measurements. We find that the fcc crystal transforms into a hcp structure with 4 molecules per unit cell (B phase) at about 10 GPa and 150 K, and that the B phase transforms into a monoclinic high pressure phase above 20 GPa. Our results for solid/solid phase transitions are consistent with those of Raman studies but the phase boundaries estimated in our calculations are at higher pressure than those inferred from spectroscopic data.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Theoretical investigation of methane under pressure does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Theoretical investigation of methane under pressure, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theoretical investigation of methane under pressure will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-188100

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.