228 research outputs found
Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane
We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (λ) between 5 and 6 H2O/SO3− as the percolation threshold of Nafion. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by 2 orders of magnitude when the λ value is increased from 5 to 15. The proton diffusion coefficient in Nafion at a λ value of 15 is about 1.1 × 10−5 cm2/s in agreement with experiment. The results provide quantitative atomic-level evidence of water network percolation in Nafion and its effect on proton conductivity
Kinetics of photoinduced ordering in azo-dye films: two-state and diffusion models
We study the kinetics of photoinduced ordering in the azo-dye SD1
photoaligning layers and present the results of modeling performed using two
different phenomenological approaches. A phenomenological two state model is
deduced from the master equation for an ensemble of two-level molecular
systems. Using an alternative approach, we formulate the two-dimensional (2D)
diffusion model as the free energy Fokker-Planck equation simplified for the
limiting regime of purely in-plane reorientation. The models are employed to
interpret the irradiation time dependence of the absorption order parameters
extracted from the available experimental data by using the exact solution to
the light transmission problem for a biaxially anisotropic absorbing layer. The
transient photoinduced structures are found to be biaxially anisotropic whereas
the photosteady and the initial states are uniaxial.Comment: revtex4, 34 pages, 9 figure
Exact norm-conserving stochastic time-dependent Hartree-Fock
We derive an exact single-body decomposition of the time-dependent
Schroedinger equation for N pairwise-interacting fermions. Each fermion obeys a
stochastic time-dependent norm-preserving wave equation. As a first test of the
method we calculate the low energy spectrum of Helium. An extension of the
method to bosons is outlined.Comment: 21 pages, 3 figures, LaTeX fil
MHz Unidirectional Rotation of Molecular Rotary Motors
A combination of cryogenic UV-vis and CD spectroscopy and transient absorption spectroscopy at ambient temperature is used to study a new class of unidirectional rotary molecular motors. Stabilization of unstable intermediates is achieved below 95 K in propane solution for the structure with the fastest rotation rate, and below this temperature measurements on the rate limiting step in the rotation cycle can be performed to obtain activation parameters. The results are compared to measurements at ambient temperature using transient absorption spectroscopy, which show that behavior of these motors is similar over the full temperature range investigated, thereby allowing a maximum rotation rate of 3 MHz at room temperature under suitable irradiation conditions
Block Entanglement Entropy of Ground States with Long-Range Magnetic Order
In this paper we calculate the block entanglement entropies of spin models
whose ground states have perfect antiferromagnetic or ferromagnetic long-range
order. In the latter case the definition of entanglement entropy is extended to
properly take into account the ground state degeneracy. We find in both cases
the entropy grows logarithmically with the block size. Implication of our
results on states with general long-range order will be discussed.Comment: 9 pages, 5 figure
Statistical approach for unpolarized fragmentation functions for the octet baryons
A statistical model for the parton distributions in the nucleon has proven
its efficiency in the analysis of deep inelastic scattering data, so we propose
to extend this approach to the description of unpolarized fragmentation
functions for the octet baryons. The characteristics of the model are
determined by using some data on the inclusive production of proton and
in unpolarized deep inelastic scattering and a next-to-leading
analysis of the available experimental data on the production of unpolarized
octet baryons in annihilation. Our results show that both parton
distributions and fragmentation functions are compatible with the statistical
approach, in terms of a few free parameters, whose interpretation will be
discussed.Comment: 14 pages, 7 eps figures, to appear in Phys. Rev.
Induced pseudoscalar coupling of the proton weak interaction
The induced pseudoscalar coupling is the least well known of the weak
coupling constants of the proton's charged--current interaction. Its size is
dictated by chiral symmetry arguments, and its measurement represents an
important test of quantum chromodynamics at low energies. During the past
decade a large body of new data relevant to the coupling has been
accumulated. This data includes measurements of radiative and non radiative
muon capture on targets ranging from hydrogen and few--nucleon systems to
complex nuclei. Herein the authors review the theoretical underpinnings of
, the experimental studies of , and the procedures and uncertainties
in extracting the coupling from data. Current puzzles are highlighted and
future opportunities are discussed.Comment: 58 pages, Latex, Revtex4, prepared for Reviews of Modern Physic
Transcriptomic alterations in the heart of non-obese type 2 diabetic Goto-Kakizaki rats
BACKGROUND: There is a spectacular rise in the global prevalence of type 2 diabetes mellitus (T2DM) due to the worldwide obesity epidemic. However, a significant proportion of T2DM patients are non-obese and they also have an increased risk of cardiovascular diseases. As the Goto-Kakizaki (GK) rat is a well-known model of non-obese T2DM, the goal of this study was to investigate the effect of non-obese T2DM on cardiac alterations of the transcriptome in GK rats. METHODS: Fasting blood glucose, serum insulin and cholesterol levels were measured at 7, 11, and 15 weeks of age in male GK and control rats. Oral glucose tolerance test and pancreatic insulin level measurements were performed at 11 weeks of age. At week 15, total RNA was isolated from the myocardium and assayed by rat oligonucleotide microarray for 41,012 genes, and then expression of selected genes was confirmed by qRT-PCR. Gene ontology and protein-protein network analyses were performed to demonstrate potentially characteristic gene alterations and key genes in non-obese T2DM. RESULTS: Fasting blood glucose, serum insulin and cholesterol levels were significantly increased, glucose tolerance and insulin sensitivity were significantly impaired in GK rats as compared to controls. In hearts of GK rats, 204 genes showed significant up-regulation and 303 genes showed down-regulation as compared to controls according to microarray analysis. Genes with significantly altered expression in the heart due to non-obese T2DM includes functional clusters of metabolism (e.g. Cyp2e1, Akr1b10), signal transduction (e.g. Dpp4, Stat3), receptors and ion channels (e.g. Sln, Chrng), membrane and structural proteins (e.g. Tnni1, Mylk2, Col8a1, Adam33), cell growth and differentiation (e.g. Gpc3, Jund), immune response (e.g. C3, C4a), and others (e.g. Lrp8, Msln, Klkc1, Epn3). Gene ontology analysis revealed several significantly enriched functional inter-relationships between genes influenced by non-obese T2DM. Protein-protein interaction analysis demonstrated that Stat is a potential key gene influenced by non-obese T2DM. CONCLUSIONS: Non-obese T2DM alters cardiac gene expression profile. The altered genes may be involved in the development of cardiac pathologies and could be potential therapeutic targets in non-obese T2DM
Quantitative Modeling of GRK-Mediated β2AR Regulation
We developed a unified model of the GRK-mediated β2 adrenergic receptor (β2AR) regulation that simultaneously accounts for six different biochemical measurements of the system obtained over a wide range of agonist concentrations. Using a single deterministic model we accounted for (1) GRK phosphorylation in response to various full and partial agonists; (2) dephosphorylation of the GRK site on the β2AR; (3) β2AR internalization; (4) recycling of the β2AR post isoproterenol treatment; (5) β2AR desensitization; and (6) β2AR resensitization. Simulations of our model show that plasma membrane dephosphorylation and recycling of the phosphorylated receptor are necessary to adequately account for the measured dephosphorylation kinetics. We further used the model to predict the consequences of (1) modifying rates such as GRK phosphorylation of the receptor, arrestin binding and dissociation from the receptor, and receptor dephosphorylation that should reflect effects of knockdowns and overexpressions of these components; and (2) varying concentration and frequency of agonist stimulation “seen” by the β2AR to better mimic hormonal, neurophysiological and pharmacological stimulations of the β2AR. Exploring the consequences of rapid pulsatile agonist stimulation, we found that although resensitization was rapid, the β2AR system retained the memory of the previous stimuli and desensitized faster and much more strongly in response to subsequent stimuli. The latent memory that we predict is due to slower membrane dephosphorylation, which allows for progressive accumulation of phosphorylated receptor on the surface. This primes the receptor for faster arrestin binding on subsequent agonist activation leading to a greater extent of desensitization. In summary, the model is unique in accounting for the behavior of the β2AR system across multiple types of biochemical measurements using a single set of experimentally constrained parameters. It also provides insight into how the signaling machinery can retain memory of prior stimulation long after near complete resensitization has been achieved
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