Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants
Abstract
The head disk interface in hard disk drive can be considered 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 the 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.
- Authors:
- Publication Date:
- Research Org.:
- National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE)
- OSTI Identifier:
- 1012218
- Report Number(s):
- NETL-TPR3507
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Applied Sciences
- Additional Journal Information:
- Journal Volume: 109; Journal Issue: 7
- Publisher:
- American Institute of Physics, 2011
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; ab initio calculations, bonds (chemical), intramolecular forces, librational states, lubricants, molecular configurations, molecular dynamics, method, molecular force constants, organic compounds, quantum theory
Citation Formats
Smith, R, Chung, P S, Steckel, J, Jhon, M S, and Biegler, L T. Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants. United States: N. p., 2011.
Web. doi:10.1063/1.3556700.
Smith, R, Chung, P S, Steckel, J, Jhon, M S, & Biegler, L T. Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants. United States. https://doi.org/10.1063/1.3556700
Smith, R, Chung, P S, Steckel, J, Jhon, M S, and Biegler, L T. 2011.
"Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants". United States. https://doi.org/10.1063/1.3556700. https://www.osti.gov/servlets/purl/1012218.
@article{osti_1012218,
title = {Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants},
author = {Smith, R and Chung, P S and Steckel, J and Jhon, M S and Biegler, L T},
abstractNote = {The head disk interface in hard disk drive can be considered 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 the 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.},
doi = {10.1063/1.3556700},
url = {https://www.osti.gov/biblio/1012218},
journal = {Journal of Applied Sciences},
number = 7,
volume = 109,
place = {United States},
year = {Sat Jan 01 00:00:00 EST 2011},
month = {Sat Jan 01 00:00:00 EST 2011}
}