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Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants

Description: 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. Intramolecul… more
Date: January 1, 2011
Creator: Smith, Robert; Chung, P. S.; Steckel, Janice A.; Jhon, Myung S. & Biegler, Lorenz T.
Partner: UNT Libraries Government Documents Department
open access

Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants

Description: 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… more
Date: January 1, 2011
Creator: Smith, R.; Chung, P. S.; Steckel, J.; Jhon, M. S. & Biegler, L. T.
Partner: UNT Libraries Government Documents Department
open access

Computational studies of the potential energy surface for O(³P) + H₂S: Characterization of transition states and the enthalpy of formation of HSO and HOS

Description: Article on computational studies of the potential energy surface for O(³P) + H₂S and the characterization of transition states and the enthalpy of formation of HSO and HOS.
Date: January 1, 1995
Creator: Goumri, Abdellatif; Laakso, Dianna; Rocha, John-David Ray; Smith, C. E. & Marshall, Paul
Partner: UNT Libraries
open access

Artificially structured boundary for confinement of effectively unmagnetized cryogenic antimatter plasmas

Description: The article is from conference proceedings that discuss an artificially structured boundary (ABS) considered to consist of a spatially periodic arrangement of electrostatically plugged magnetic cusps. As envisioned, a non-neutral positron plasma could be confined by an ASB along its edge, and the space charge of the positron plasma would serve to confine an antiproton plasma. If the conditions of the two-species plasma are suitable, production of antihydrogen via three-body recombination for an… more
Date: January 23, 2018
Creator: Hedlof, R. M. & Ordonez, Carlos A.
Partner: UNT College of Science
open access

Cyclotron Resonance and Quasiparticles

Description: This introductory paper contains personal perspectives about the importance of cyclotron resonance in forming our modern view of solids. The papers following this one will discuss the discovery, refinements, and some of the latest developments. Although I will touch on some of these subjects, I leave the details to the other authors and in the main focus on the conceptual impact of the work. I propose that it was experiments based on cyclotron resonance which established the quasiparticle conce… more
Date: January 15, 2005
Creator: Cohen, Marvin L.
Partner: UNT Libraries Government Documents Department
open access

Magnetic plasma expulsion

Description: The article presents one scheme for what is referred to as magnetic plasma expulsion, which would prevent the plasma from entering a given region. Magnetic plasma expulsion techniques may allow instrumentation access to the interiors of plasmas. Magnetic plasma expulsion techniques may also make alternative approaches for magnetic plasma confinement possible. Particle-in-cell simulation with the Warp code is used to study magnetic plasma expulsion. Some conditions for achieving magnetic plasma … more
Date: January 16, 2018
Creator: Phillips, R. E. & Ordonez, Carlos A.
Partner: UNT College of Science
open access

Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings

Description: Article analyzes the origins of the complex Fe 2p X-Ray Photoelectron Spectra (XPS) of hematite (α-Fe₂O₃) and is related to the character of the bonding in this compound. This analysis provides a new and novel view of the reasons for XPS binding energies (BEs) and BE shifts, which deepens the current understanding and interpretation of the physical and chemical significance of the XPS. This article is part of the JCP Special Topic on Oxide Chemistry and Catalysis.
Date: January 2, 2020
Creator: Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Lahiri, N.; Ilton, Eugene S. & Rosso, Kevin M.
Partner: UNT College of Science
open access

Terahertz spectroscopy of MOFs reveals dynamic structure and contact free ultrafast photoconductivity

Description: Article describes how metal-organic frameworks (MOFs) are porous crystalline materials, and their large pores make them particularly interesting for membranes, gas separation, and gas storage. The authors discuss how gas-MOF interactions alter the MOFs' spectral fingerprints.
Date: January 10, 2024
Creator: Hamilton, Kendra & Neu, Jens
Partner: UNT College of Science
open access

Planar shock compression of spark plasma sintered B4C and B4C-TiB2 ceramic composites

Description: Article describes how blending of ceramic constituent phases enhances sinterability and performance in high strength ceramics. The authors describe how a near fully dense blended boron carbide (B4C)-titanium diboride (TiB2) composite produced through spark plasma sintering (SPS) is probed to understand the mechanical performance under dynamic uniaxial strain, or shock compression.
Date: January 24, 2024
Creator: Turnage, Scott A.; Clayton, John D.; Rodriguez, Jonathan; Scharf, Thomas W. & Williams, Cyril L.
Partner: UNT College of Engineering
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