In:
The Journal of Chemical Physics, AIP Publishing, Vol. 115, No. 1 ( 2001-07-01), p. 331-338
Abstract:
High pressure neutron diffraction data on deuterated propane at four supercritical states and on a mixture of 39.93 mole % deuterated propane and 60.07 mole % deuterated methane at two supercritical states are presented. In the case of propane the density could be varied by a factor larger than 2. The molecular structures of deuterated propane and deuterated methane were determined. The density dependence of the intermolecular structure is used in order to test various united-atoms potential for propane in Monte Carlo simulations. The best agreement with the neutron diffraction data is obtained with the parameters from the AUA4 (anisotropic united-atoms) force field recently proposed.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2001
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
