Search results for "extrapolation"
showing 10 items of 150 documents
Theoretical determination of the geometric and electronic structures of oligorylenes and poli(peri‐naphthalene)
1992
We present a theoretical investigation of the electronic structure of oligorylenes (from perylene to heptarylene, including also the naphthalene molecule) and their corresponding polymer poly(peri‐naphthalene) (PPN) using the nonempirical valence effective (VEH) method. The geometry of the unit cell used to generate the polymer is extrapolated from the PM3‐optimized molecular geometries of the longest oligorylenes. That geometry shows some bond alternation along the perimeter carbon chains and a bond length of ≊1.46 Å is calculated for the peri bonds connecting the naphthalene units. The VEH one‐electron energy level distributions calculated for oligorylenes are used to interpret the experi…
Molekülgrößenbestimmungen an makromolekularen Stoffen (Kritik und Vergleich der Methoden)
1952
A survey is given of the most important methods for determination of molecular weight (osmotic pressure, ultracentrifuge and diffusion, light scattering, viscosity). All the methods require an extrapolation to zero concentration in order to use equations valid for ideal solutions. Furthermore the polymolecularity of the examined substance must be considered, since each method yields a characteristic average of molecular weight differing from the others. The present limits of the methods are given and their results compared.
Aquatic ecotoxicology: On the problems of extrapolation from laboratory experiments with individuals and populations to community effects in the field
1991
Abstract 1. 1. Ecotoxicology is defined as the study of the effect of toxicants on structure and function of ecosystems. 2. 2. Properties of individuals and populations in laboratory experiments differ from those in the field with respect to distribution in space and time as well as to genetic structure. 3. 3. Studies of community response can only be extrapolated to other systems if they include the analysis of the causal chain. 4. 4. Causal explanations require a system analysis at different trophic levels as well as a modelling of the system and an analysis of sensitivity. 5. 5. A research project is presented which covers most of the suggested problems.
Optimized analysis of the critical behavior in polymer mixtures from Monte Carlo simulations
1992
A complete outline is given for how to determine the critical properties of polymer mixtures with extrapolation methods similar to the Ferrenberg-Swendsen techniques recently devised for spin systems. By measuring not only averages but the whole distribution of the quantities of interest, it is possible to extrapolate the data obtained in only a few simulations nearT c over the entire critical region, thereby saving at least 90% of the computer time normally needed to locate susceptibility peaks or cumulant intersections and still getting more precise results. A complete picture of the critical properties of polymer mixtures in the thermodynamic limit is then obtained with finite-size scali…
Electron drift and longitudinal diffusion in high pressure xenon-helium gas mixtures
2019
We report new measurements of the drift velocity and longitudinal diffusion coefficients of electrons in pure xenon gas and in xenon-helium gas mixtures at 1-9 bar and electric field strengths of 50-300 V/cm. In pure xenon we find excellent agreement with world data at all $E/P$, for both drift velocity and diffusion coefficients. However, a larger value of the longitudinal diffusion coefficient than theoretical predictions is found at low $E/P$ in pure xenon, below the range of reduced fields usually probed by TPC experiments. A similar effect is observed in xenon-helium gas mixtures at somewhat larger $E/P$. Drift velocities in xenon-helium mixtures are found to be theoretically well pred…
The semi-experimental equilibrium structures of AlCCH and AlNC
2015
Abstract Based on experimental rotational constants available in the literature (Walker and Gerry, Chem. Phys. Lett. 278, 9 (1997); Walker et al., J. Mol. Spectrosc. 209, 178 (2001); Sun et al., Chem. Phys. Lett. 553, 11 (2012)) [14,17,19] for five isotopologues of AlCCH and three isotopologues of AlNC as well as quantum-chemical computations for the vibrational corrections to rotational constants, the semi-experimental structures of these two aluminum compounds are determined. These empirical equilibrium structures (AlCCH: r e (Al C) = 1.957 A, r e (C C) = 1.222 A, r e (C H) = 1.065 A; AlNC: r e (Al N) = 1.850 A, r e (N C) = 1.181 A) compare favorably with theoretical best-estimate structu…
Fission Barrier of Superheavy Nuclei and Persistence of Shell Effects at High Spin: Cases ofNo254andTh220
2014
We report on the first measurement of the fission barrier height in a heavy shell-stabilized nucleus. The fission barrier height of No-254 is measured to be B-f = 6.0 +/- 0.5 MeV at spin 15 (h) over bar and, by extrapolation, B-f = 6.6 +/- 0.9 MeV at spin 0 (h) over bar. This information is deduced from the measured distribution of entry points in the excitation energy versus spin plane. The same measurement is performed for Th-220 and only a lower limit of the fission barrier height can be determined: B-f (I) > 8 MeV. Comparisons with theoretical fission barriers test theories that predict properties of superheavy elements.
Positive Tolman Length in a Lattice Gas with Three-Body Interactions
2011
We present a new method to determine the curvature dependence of the interface tension between coexisting phases in a finite volume from free energies obtained by Monte Carlo simulations. For the example of a lattice gas on a 3D fcc lattice with nearest neighbor three-body interactions, we demonstrate how to calculate the equimolar radius ${R}_{e}$ as well as the radius ${R}_{s}$ of the surface of tension and thus the Tolman length $\ensuremath{\delta}({R}_{s})={R}_{e}\ensuremath{-}{R}_{s}$. Within the physically relevant range of radii, $\ensuremath{\delta}({R}_{s})$ shows a pronounced ${R}_{s}$ dependence, such that the simple Tolman parametrization for the interface tension is refutable.…
The key reactions in Stellar helium burning: 12C(α,γ)16O and 22Ne(α,n)25Mg
2003
Abstract The excitation functions of 12C(α,γ)16O and 22Ne(α,n)25Mg have been determined with a yet unequaled experimental sensitivity of 10−11 b. From γ-angular distributions the SE1-and SE2-factors for 12C(α,γ)16O have been deduced and extrapolated into the range of helium burning temperatures using the R-matrix method. An improved reaction rate has been calculated: NA〈σν〉=(7.9±2.5)x10−15cm3(mols)−1 at T9 = 0.2. For a more precise extrapolation the excitation function has to be measured with better statistics. Therefore a new experiment on 12C(α,γ)16O with a better suited setup has been started recently. The accuracy of the 22Ne(α,n)25Mg reaction rate could be improved considerably compare…
Deciding the fate of the false Mott transition in two dimensions by exact quantum Monte Carlo methods
2015
We present an algorithm for the computation of unbiased Green functions and self-energies for quantum lattice models, free from systematic errors and valid in the thermodynamic limit. The method combines direct lattice simulations using the Blankenbecler Scalapino-Sugar quantum Monte Carlo (BSS-QMC) approach with controlled multigrid extrapolation techniques. We show that the half-filled Hubbard model is insulating at low temperatures even in the weak-coupling regime; the previously claimed Mott transition at intermediate coupling does not exist.