Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants
The head disk interface in a hard disk drive can be considered to be one of the hierarchical multiscale systems, which require the hybridization of multiscale modeling methods with coarse-graining procedure. However, the fundamental force field parameters are required to enable the coarse-graining procedure from atomistic/molecular scale to mesoscale models. In this paper, we investigate beyond molecular level and perform ab initio calculations to obtain the force field parameters. Intramolecular force field parameters for Zdol and Ztetraol were evaluated with truncated PFPE molecules to allow for feasible quantum calculations while still maintaining the characteristic chemical structure of the end groups. Using the harmonic approximation to the bond and angle potentials, the parameters were derived from the Hessian matrix, and the dihedral force constants are fit to the torsional energy profiles generated by a series of constrained molecular geometry optimization.
- Research Organization:
- National Energy Technology Laboratory - In-house Research
- Sponsoring Organization:
- USDOE Assistant Secretary for Fossil Energy (FE-1)
- OSTI ID:
- 1010918
- Report Number(s):
- NETL-TPR3507
- Journal Information:
- Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 7 Vol. 109; ISSN 0021-8979
- Publisher:
- American Institute of Physics, 2011
- Country of Publication:
- United States
- Language:
- English
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Force field parameter estimation of functional perfluoropolyether lubricants
Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants
Related Subjects
APPROXIMATIONS
FUNCTIONALS
GEOMETRY
HARMONICS
HYBRIDIZATION
LUBRICANTS
OPTIMIZATION
SIMULATION
ab initio calculations
bonds (chemical)
intramolecular forces
librational states
lubricants
molecular configurations
molecular dynamics method
molecular force constants
organic compounds
quantum theory