Health & Environmental Research Online (HERO)


Print Feedback Export to File
7693980 
Journal Article 
Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field 
Tow, GM; Maginn, EJ 
2018 
Yes 
Journal of Chemical Physics
ISSN: 0021-9606
EISSN: 1089-7690 
149 
24 
244502 
English 
30599705 
WOS:000454626000040 
The applicability of an atomistic Class II force field to capture the properties of the orthorhombic crystal phase of ammonium perchlorate was investigated. Structural and dynamical behaviors including density, lattice parameters, bulk modulus, infrared spectrum, and rotational dynamics were calculated from the trajectories of molecular dynamics (MD) simulations. Properties calculated from MD were compared to available experimental data over a range of temperatures, including those significantly higher than the parameterization temperature of 10 K.