Test of a simple and flexible S8 model molecule in alpha-s8 crystals

Details Test of a simple and flexible S8 model molecule in alpha-s8 crystals Test of a simple and flexible S8 model molecule in alpha-s8 crystals

1999-12-01

arxiv.org/abs/cond-mat/9912016v2

Physics

Condensed Matter

Soft Condensed Matter

6 pages, 4 figures, submitted to Chem. Phys. Lett, a figure changed

Scientific paper

10.1016/S0009-2614(00)00083-X

Alpha S8 is the most stable crystalline form, at ambient pressure and temperature (STP), of elemental sulfur. In this paper we analyze the zero pressure low temperature part of the phase diagram of this crystal, in order to test a simple and flexible model molecule. The calculations consist in a series of molecular dynamics (MD) simulations, performed in the constant pressure- constant temperature ensemble. Our calculations show that this model, that gives good results for three crystalline phases at STP and T>~300 K, fails at low temperatures, predicting a structural phase transition at 200 K where there should be none.

Affiliated with

Also associated with

No associations

Rating

Test of a simple and flexible S8 model molecule in alpha-s8 crystals 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 Test of a simple and flexible S8 model molecule in alpha-s8 crystals, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Test of a simple and flexible S8 model molecule in alpha-s8 crystals will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-261976