Geometric and electrostatic modeling using molecular rigidity functions
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59 BASIC BIOLOGICAL SCIENCES↗
SEARCH · Engineering Papers
Results for “FUNCTIONAL MODELS”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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CFTR functional measurements in human models for diagnosis, prognosis and personalized therapy
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Beekman, Jeffrey M.↗
Power-law out of time order correlation functions in the SYK model
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73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Synthesis and Characterization of Nanobuilding Blocks [ o- RStyrPhSiO 1.5 ] 10,12 (R = Me, MeO, NBoc, and CN). Unexpected Photophysical Properties Arising from Apparent Asymmetric Cage Functionalization as Supported by Modeling Studies
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Bahrami, M.↗
{Lambda}K*{Lambda}(1116) photoproduction and nucleon resonances
In this presentation, we report our recent studies on the {Lambda}K*{Lambda}(1116) photoproduction off the proton target, using the tree-level Born approximation, via the effective Lagrangian approach. In addition, we include the nine (three- or four-star confirmed) nucleon resonances below the threshold {radical}(s{sub th}){approx_equal}2008 MeV, to interpret the discrepancy between the experiment and previous theoretical studies, in the vicinity of the threshold region. From the numerical studies, we observe that the S{sub 11}(1535) and S11(1650) play an important role for the cross-section enhancement near the {radical}(s{sub th}). It also turns out that, in order to reproduce the data, we have the vector coupling constants gK*S{sub 11}(1535){Lambda} = (7.0{approx}9.0) and gK*S{sub 11}(1650){Lambda} (5.0{approx}6.0).
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Ab initio modeling of graphene layer functionalized with boron and nitrogen
We present a computational study of the phenomenon of opening the band gap in graphene by means of functionalization with boron and nitrogen atoms. For most of the considered structures, we observe a nonzero energy gap with the width slightly dependent on the concentration of the substituent atoms. Additionally, elastic properties for graphene functionalized with B/N atoms for concentrations of 2% and 4% have been predicted. N-substitution almost does not influence the elastic moduli of graphene, while changes caused by B-substitution are more remarkable.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Modelling graphene quantum dot functionalization via ethylene-dinitrobenzoyl
Ethylene-dinitrobenzoyl (EDNB) linked to graphene oxide has been shown to improve the performance of graphene/polymer organic photovoltaics. Its binding conformation on graphene, however, is not yet clear, nor have its effects on work function and optical absorption been explored more generally for graphene quantum dots. In this report, we clarify the linkage of EDNB to GQDs from first principles and show that the binding of the molecule increases the work function of graphene, while simultaneously modifying its absorption in the ultraviolet region.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
An orbital-overlap model for minimal work functions of cesiated metal surfaces
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Chou, Sharon H.↗
Low-lying even-parity meson resonances and spin-flavor symmetry
Based on a spin-flavor extension of chiral symmetry, a novel s-wave meson-meson interaction involving members of the {rho} nonet and of the {pi} octet is introduced, and its predictions are analyzed. The starting point is the SU(6) version of the SU(3)-flavor Weinberg-Tomozawa Lagrangian. SU(6) symmetry-breaking terms are then included to account for the physical meson masses and decay constants in a way that preserves (broken) chiral symmetry. Next, the T-matrix amplitudes are obtained by solving the Bethe-Salpeter equation in a coupled-channel scheme, and the poles are identified with their possible Particle Data Group counterparts. It is shown that most of the low-lying even-parity Particle Data Group meson resonances, especially in the J{sup P}=0{sup +} and 1{sup +} sectors, can be classified according to multiplets of SU(6). The f{sub 0}(1500), f{sub 1}(1420), and some 0{sup +}(2{sup ++}) resonances cannot be accommodated within this scheme, and thus they would be clear candidates to be glueballs or hybrids. Finally, we predict the existence of five exotic resonances (I{>=}3/2 and/or |Y|=2) with masses in the range of 1.4-1.6 GeV, which would complete the 27{sub 1}, 10{sub 3}, and 10{sub 3}* multiplets of SU(3) x SU(2).
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Topological interactions of non-Abelian vortices with quasiparticles in high density QCD
Non-Abelian vortices are topologically stable objects in the color-flavor locked phase of dense QCD. We derive a dual Lagrangian starting with the Ginzburg-Landau effective Lagrangian for the color-flavor locked phase, and obtain topological interactions of non-Abelian vortices with quasiparticles such as U(1){sub B} Nambu-Goldstone bosons (phonons) and massive gluons. We find that the phonons couple to the translational zero modes of the vortices while the gluons couple to their orientational zero modes in the internal space.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Capturing membrane structure and function in lattice Boltzmann models
Here, we develop a mesoscopic approach to model the nonequilibrium behavior of membranes at the cellular scale. Relying on lattice Boltzmann methods, we develop a solution procedure to recover the Nernst-Planck equations and Gauss's law. A general closure rule is developed to describe mass transport across the membrane, which is able to account for protein-mediated diffusion based on a coarse-grained representation. We demonstrate that our model is able to recover the Goldman equation from first principles and show that hyperpolarization occurs when membrane charging dynamics are controlled by multiple relaxation timescales. The approach provides a promising way to characterize non-equilibrium behaviors that arise due to the role of membranes in mediating transport based on realistic three-dimensional cell geometries.
59 BASIC BIOLOGICAL SCIENCES↗
First-principles derivation and properties of density-functional average-atom models
Not Available
74 ATOMIC AND MOLECULAR PHYSICS↗
BEYOND L2-LOSS FUNCTIONS FOR LEARNING SPARSE MODELS
Abstract not provided
97 MATHEMATICS AND COMPUTING↗
Selective Activation of AMPK [beta]1-Containing Isoforms Improves Kidney Function in a Rat Model of
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Salatto, Christopher T.↗
Gd uptake experiments for preliminary set of functionalized adsorbents (with content model)
These data summarize adsorption experiments conducted with Gd in 0.5 M NaCl. Results represent preliminary, proof-of-concept data utilizing fine-powder silica gel as the adsorbent support. Future testing will focus on larger, application-appropriate beads.
15 GEOTHERMAL ENERGY↗
Development of a High Resolution, Real Time, Distribution-Level Metering System and Associated Visualization, Modeling, and Data Analysis Functions
NREL is developing measurement devices and a supporting data collection network specifically targeted at electrical distribution systems to support research in this area. This paper describes the measurement network which is designed to apply real-time and high speed (sub-second) measurement principles to distribution systems that are already common for the transmission level in the form of phasor measurement units and related technologies.
24 POWER TRANSMISSION AND DISTRIBUTION↗