Accurate Determination of Pyridine−Poly(amidoamine) Dendrimer Absolute Binding Constants with the OPLS-AA Force Field and Direct Integration of Radial Distribution Functions

2005 ◽  
Vol 109 (31) ◽  
pp. 15145-15149 ◽  
Author(s):  
Yong Peng ◽  
George A. Kaminski
Keyword(s):  
Force Field ◽  
Radial Distribution ◽  
Accurate Determination ◽  
Binding Constants ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Direct Integration

scholarly journals The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure?

2013 ◽  
Vol 2013 ◽  
pp. 1-67 ◽  
Author(s):  
A. K. Soper
Keyword(s):  
Radial Distribution ◽  
Water Structure ◽  
Distribution Functions ◽  
Scattering Data ◽  
Radial Distribution Functions ◽  
Radiation Scattering ◽  
Neutron Data ◽  
Simulation Tools ◽  
Novel Method

The present paper reviews the investigation of ambient water structure and focusses in particular on the determination of the radial distribution functions of water from total experimental radiation scattering experiments. A novel method for removing the inelastic scattering from neutron data is introduced, and the effect of Compton scattering on X-ray data is discussed. In addition the extent to which quantum effects can be discerned between heavy and light water is analysed against these more recent data. It is concluded that, with the help of modern data analysis and computer simulation tools to interrogate the scattering data, a considerable degree of consistency can be obtained between recent and past scattering experiments on water. That consistency also gives a realistic estimate of the likely uncertainties in the extracted radial distribution functions, as well as offering a benchmark against which future experiments can be judged.

Determination of the structure of liquids: an asymptotic approach

2013 ◽  
Vol 46 (6) ◽  
pp. 1582-1591 ◽  
Author(s):  
Martin Mayo ◽  
Eyal Yahel ◽  
Yaron Greenberg ◽  
El'ad N. Caspi ◽  
Brigitte Beuneu ◽  
...  
Keyword(s):  
Radial Distribution ◽  
Structure Factor ◽  
Accurate Determination ◽  
Interatomic Interaction ◽  
Liquid Structure ◽  
Distribution Functions ◽  
Asymptotic Dependence ◽  
Present Contribution ◽  
Simple Method

Accurate determination of a liquid structure, especially at high temperatures, remains challenging, as reflected in the scatter between different measurements. The experimental challenge is compounded by the process of the numerical transformation from the structure factor to the radial distribution function. The resulting uncertainty is often greater than that required to resolve issues associated with changes in the short-range order of the liquid, such as the existence of liquid–liquid phase transitions or correlations between thermophysical properties and structure. In the present contribution it is demonstrated for liquid bismuth as a model system that the structure factor can be obtained to high accuracy, by comparing several independent measurements in different setups. A simple method is proposed for improving the accuracy of the radial distribution functions, based on the extension of the finite range of momentum transfer,q, in the measured data by analytical asymptotic expressions. A unified mathematical formalism for the asymptotic dependence of the structure factor is developed and the asymptotic form of the Percus–Yevick hard-sphere solution is obtained as a special limiting case. The multiple expressions in the literature are shown to reflect uncertainty in the nature of the repulsive interatomic interaction at short separation distances. Applying this asymptotic method, it is shown that it enables access to details of the fine structure of the liquid and its temperature dependence.

Obtaining Normalized Atomic Radial Distribution Functions from EELFS Spectra

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-577-C2-578 ◽  
Author(s):  
D. V. Surnin ◽  
D. E. Denisov ◽  
Yu. V. Ruts ◽  
P. M. Knjazev
Keyword(s):  
Radial Distribution ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Atomic Radial Distribution
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