Simulation of polyethylene oxide : improved structure using better models for hydrogen and flexible walls.

Journal Article · Wed Aug 22 00:00:00 EDT 2001 · J. Chem. Phys.

DOI:https://doi.org/10.1063/1.1386922· OSTI ID:949233

Halley, J W; Duan, Y; Nielsen, B; Redfern, P C; Curtiss, L A

We describe calculations of the structure of amorphous polyethylene oxide using a previously reported model, but with better treatment of hydrogen positions and in a code which allows relaxation of stresses in the polymerized sample by Rahman-Parrinello techniques. We also report the effects of two different intermolecular force field potentials and find that our earlier, empirical force field produces better agreement with experimental neutron scattering results than a force field derived from ab initio electronic structure calculations.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC); OUS
• DOE Contract Number: DE-AC02-06CH11357
• OSTI ID: 949233
• Report Number(s): ANL/CHM/JA-38953; JCPSA6; TRN: US201012%%35
• Journal Information: J. Chem. Phys., Vol. 115, Issue 8 ; Aug. 22, 2001; ISSN 0021-9606
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

08 HYDROGEN
A CODES
ELECTRONIC STRUCTURE
HYDROGEN
INTERMOLECULAR FORCES
NEUTRONS
POLYETHYLENE GLYCOLS
RELAXATION
SCATTERING
SIMULATION
STRESSES