scholarly journals Coordination number for random distribution of parallel fibres

2017 ◽  
Vol 38 (1) ◽  
pp. 3-26 ◽  
Author(s):  
Piotr Darnowski ◽  
Piotr Furmański ◽  
Roman Domanski

AbstractThis paper presents the results of computer simulations carried out to determine coordination numbers for a system of parallel cylindrical fibres distributed at random in a circular matrix according to twodimensional pattern created by random sequential addition scheme. Two different methods to calculate coordination number were utilized and compared. The first method was based on integration of pair distribution function. The second method was the modified sequential analysis. The calculations following from ensemble average approach revealed that these two methods give very close results for the same neighbourhood area irrespective of the wide range of radii used for calculation.

2004 ◽  
Vol 82 (4) ◽  
pp. 291-301 ◽  
Author(s):  
J R Cahoon

A simple and absolute method for the calculation of the first coordination number for any pure, isotropic liquid element is presented. The liquid density and the position for the first peak of the radial distribution function, assumed to be the atomic diameter, are the only parameters required. The coordination number for liquid metals that exhibit a BCC (body-centred cube) solid structure averages 7.4 while the first coordination number for liquid metals with a FCC (face-centred cube) or CPH (close-packed hexagonal) solid structure averages 7.1. Those liquid elements that have less closed-packed solid structures have a first coordination number less than 7.0. The calculation also correctly predicts the first coordination number for liquid Se to be 2.4, consistent with its chain-like structure. The calculated values for the liquid element coordination numbers are consistent with the decrease in density of a few percent that occurs upon melting and appear to be related to the Engel–Brewer valence of the solid, which suggests that the electron structure of the solid may be retained upon melting. The first coordination numbers for liquid Ge and Si were calculated to be 5.0 and 4.7, respectively, larger than the value of 4.0 for solid structures. The increase in coordination number upon melting accounts for the increase in density of Ge and Si that occurs upon melting.PACS No.: 61.20.Gy


2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Emily L. Arnold ◽  
Dean S. Keeble ◽  
Charlene Greenwood ◽  
Keith D. Rogers

Abstract Biogenic and synthetic hydroxyapatites are confounding materials whose properties remain uncertain, even after years of study. Pair distribution function (PDF) analysis was applied to hydroxyapatites in the 1970’s and 1980’s, but this area of research has not taken full advantage of the relatively recent advances in synchrotron facilities. Here, synchrotron X-ray PDF analysis is compared to techniques commonly used to characterise hydroxyapatite (such as wide angle X-ray scattering, Fourier-transform infrared spectroscopy and thermogravimetric analysis) for a range of biogenic and synthetic hydroxyapatites with a wide range of carbonate substitution. Contributions to the pair distribution function from collagen, carbonate and finite crystallite size were examined through principal component analysis and comparison of PDFs. Noticeable contributions from collagen were observed in biogenic PDFs when compared to synthetic PDFs (namely r < 15 Å), consistent with simulated PDFs of collagen structures. Additionally, changes in local structure were observed for PDFs of synthetic hydroxyapatites with differing carbonate content, notably in features near 4 Å, 8 Å and 19 Å. Regression models were generated to predict carbonate substitution from peak position within the PDFs.


1972 ◽  
Vol 50 (15) ◽  
pp. 1756-1763 ◽  
Author(s):  
B. B. J. Hede ◽  
J. P. Carbotte

Correlations in an electron gas are particularly important at metallic densities because the potential energy cannot be ignored in comparison with the kinetic energy; in particular, interactions are not weak as r → 0, so that a simple Born approximation does not hold in this limit. Short-range correlations between oppositely-spinned electrons can be accounted for by an infinite series of particle–particle ladder diagrams. It leads to a Bethe–Goldstone type of equation which can be solved by an angle-averaged approximation. The resultant spin-up-down p.d.f. is positive over a wide range of metallic densities. A further correction by including particle–hole scattering effects changes the previous results only slightly.


1991 ◽  
Vol 63 (1-2) ◽  
pp. 167-202 ◽  
Author(s):  
Gilles Tarjus ◽  
Pierre Schaaf ◽  
Julian Talbot

1994 ◽  
Vol 280 ◽  
pp. 119-148 ◽  
Author(s):  
Alexander Z. Zinchenko ◽  
Robert H. Davis

The collision efficiency in a dilute suspension of sedimenting drops is considered, with allowance for particle Brownian motion and van der Waals attractive force. The drops are assumed to be of the same density, but they differ in size. Drop deformation and fluid inertia are neglected. Owing to small particle volume fraction, the analysis is restricted to binary interactions and includes the solution of the full quasi-steady Fokker—Planck equation for the pair-distribution function. Unlike previous studies on drop or solid particle collisions, a numerical solution is presented for arbitrary Péclet numbers, Pe, thus covering the whole range of particle size in typical hydrosols. Our technique is mainly based on an analytical continuation into the plane of complex Péclet number and a special conformal mapping, to represent the solution as a convergent power series for all real Péclet numbers. This efficient algorithm is shown to apply to a variety of convection—diffusion problems. The pair-distribution function is expanded into Legendre polynomials, and a finite-difference scheme with respect to particle separation is used. Two-drop mobility functions for hydrodynamic interactions are provided from exact bispherical coordinate solutions and near-field asymptotics. The collision efficiency is calculated for wide ranges of the size ratio, the drop-to-medium viscosity ratio, and the Péclet number, both with and without interdroplet forces. Solid spheres are considered as a limiting case; attractive van der Waals forces are required for non-zero collision rates in this case. For Pe [Gt ] 1, the correction to the asymptotic limit Pe → ∞ is O(Pe−1/2). For Pe [Lt ] 1, the first two terms in an asymptotic expansion for the collision efficiency are C/Pe + ½C2, where the constant C is determined from the Brownian solution in the limit Pe → 0. The numerical results are in excellent agreement with these limits. For intermediate Pe, the numerical results show that Brownian motion is important for Pe ≤ O(102). For Pe = 10, the trajectory analysis for Pe → ∞ may underestimate the collision rate by a factor of two. A simpler, approximate solution based on neglecting the transversal diffusion is also considered and compared to the exact solution. The agreement is within 2–3% for all conditions investigated. The effect of van der Waals attractions on the collision efficiency is studied for a wide range of droplet sizes. Except for very high drop-to-medium viscosity ratios, the effect is relatively small, especially when electromagnetic retardation is accounted for.


2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.


2020 ◽  
Author(s):  
Adam Sapnik ◽  
Duncan Johnstone ◽  
Sean M. Collins ◽  
Giorgio Divitini ◽  
Alice Bumstead ◽  
...  

<p>Defect engineering is a powerful tool that can be used to tailor the properties of metal–organic frameworks (MOFs). Here, we incorporate defects through ball milling to systematically vary the porosity of the giant pore MOF, MIL-100 (Fe). We show that milling leads to the breaking of metal–linker bonds, generating more coordinatively unsaturated metal sites, and ultimately causes amorphisation. Pair distribution function analysis shows the hierarchical local structure is partially</p><p>retained, even in the amorphised material. We find that the solvent toluene stabilises the MIL-100 (Fe) framework against collapse and leads to a substantial rentention of porosity over the non-stabilised material.</p>


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