Search results for "parametrization"
showing 10 items of 99 documents
Equivalent continuum-based upscaling of flow in discrete fracture networks: The fracture-and-pipe model
2021
Abstract. Predicting effective permeabilities of fractured rock masses is a key component of reservoir modelling. This is often realized with the discrete fracture network (DFN) method, where single-phase incompressible fluid flow is modelled in discrete representations of individual fractures in a network. Depending on the overall number of fractures, this can result in significant computational costs. Equivalent continuum models (ECM) provide an alternative approach by subdividing the fracture network into a grid of continuous medium cells, over which hydraulic properties are averaged for fluid flow simulations. While this has the advantage of lower computational costs and the possibility…
A new approach for modeling dry deposition velocity of particles
2018
Abstract The dry deposition process is recognized as an important pathway among the various removal processes of pollutants in the atmosphere. In this field, there are several models reported in the literature useful to predict the dry deposition velocity of particles of different diameters but many of them are not capable of representing dry deposition phenomena for several categories of pollutants and deposition surfaces. Moreover, their applications is valid for specific conditions and if the data in that application meet all of the assumptions required of the data used to define the model. In this paper a new dry deposition velocity model based on an electrical analogy schema is propose…
Semi-empirical defect calculations for the perovskite KNbO3
2000
A new parametrization of the classical shell model for the cubic phase of the perovskite KNbO3 has been derived and used to calculate the structural, elastic and dielectric properties of this material. Using this parametrization, the defect formation and migration energies, as well as atomic displacements, have been calculated. In parallel, the quantum mechanical method of the intermediate neglect of the differential overlap (INDO) has been applied to the same problem. The migration energies for the O vacancy obtained by these quite different methods are reasonably close (0.68 eV and 0.79 eV, respectively) and also agree with the only experimental estimate available of approximately 1 eV. A…
PREDICTION OF THERMODYNAMIC INSTABILITIES OF PROTEIN SOLUTIONS FROM SIMPLE PROTEIN-PROTEIN INTERACTIONS
2013
Statistical thermodynamics of protein solutions is often studied in terms of simple, microscopic models of particles interacting via pairwise potentials. Such modelling can reproduce the short range structure of protein solutions at equilibrium and predict thermodynamics instabilities of these systems. We introduce a square well model of effective protein-protein interaction that embeds the solvent's action. We modify an existing model [45] by considering a well depth having an explicit dependence on temperature, i.e. an explicit free energy character, thus encompassing the statistically relevant configurations of solvent molecules around proteins. We choose protein solutions exhibiting dem…
Quantum-chemical simulations of free and bound hole polarons in corundum crystal
1997
Abstract The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.
Definition of theΔmass and width
2007
In the framework of effective field theory we show that, at two-loop order, the mass and width of the $\ensuremath{\Delta}$ resonance defined via the (relativistic) Breit-Wigner parametrization both depend on the choice of field variables. In contrast, the complex-valued position of the pole of the propagator is independent of this choice.
An improved global analysis of nuclear parton distribution functions including RHIC data
2008
We present an improved leading-order global DGLAP analysis of nuclear parton distribution functions (nPDFs), supplementing the traditionally used data from deep inelastic lepton-nucleus scattering and Drell-Yan dilepton production in proton-nucleus collisions, with inclusive high-$p_T$ hadron production data measured at RHIC in d+Au collisions. With the help of an extended definition of the $\chi^2$ function, we now can more efficiently exploit the constraints the different data sets offer, for gluon shadowing in particular, and account for the overall data normalization uncertainties during the automated $\chi^2$ minimization. The very good simultaneous fit to the nuclear hard process data…
Comment On The Lepton Mixing Matrix
1980
The problem of finding a suitable parametrization for a nontrivial lepton mixing matrix is considered in the framework of the ''sequential'' Weinberg-Salam theory. It is noted that in the case of n lepton generations there are in fact n+1 different theories, corresponding to different numbers m of right-handed neutrino fields present in the Lagrangian. These (n,m) models conserve CP for leptonic couplings naturally only for m=0 or 1 when n > or = 3. These models would seem to be useful as self-consistent approximations for reducing the number of parameters in the experimental analysis of lepton mixing matrices.
High-Pressure, High-Temperature Phase Diagram of Calcium Fluoride from Classical Atomistic Simulations
2013
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamics simulations performed with a reliable pairwise interatomic potential of the Born−Mayer−Huggins form. Our results obtained under conditions 0 ≤ P ≲ 20 GPa and 0 ≤ T ≲ 4000 K reveal a rich variety of multiphase boundaries involving different crystal, superionic, and liquid phases, for all of which we provide an accurate parametrization. Interestingly, we predict the existence of three special triple points (i.e., solid−solid−superionic, solid−superionic−superionic, and superionic−superionic−liquid coexisting states) within a narrow and experimentally accessible thermodynamic range of 6 ≤ P …
Fayans functional for deformed nuclei. Uranium region
2016
Fayans energy density functional (EDF) FaNDF^0 has been applied to the nuclei around uranium region. Ground state characteristics of the Th, U and Pu isotopic chains, up to the two-neutron drip line, are found and compared with predictions from several Skyrme EDFs. The two-neutron drip line is found for FaNDF^0, SLy4 and SkM^* EDFs for a set of elements with even proton number, from Pb up to Fm.