Journal ArticleDOI
Determination of the orientational pair correlation function of a molecular liquid from diffraction data
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TLDR
In this article, it was shown that the coefficients to this series should provide the essential database for the structure of a molecular liquid as derived from a given set of diffraction data.About:
This article is published in Journal of Molecular Liquids.The article was published on 1998-10-01. It has received 37 citations till now. The article focuses on the topics: Radial distribution function & Diffraction.read more
Citations
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Neutron and x-ray diffraction studies of liquids and glasses
TL;DR: In this paper, the techniques of neutron diffraction and x-ray diffraction, as applied to structural studies of liquids and glasses, are reviewed, with an emphasis on the explanation and discussion of the experimental techniques and data analysis methods, as illustrated by the results of representative experiments.
Journal ArticleDOI
Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII, VIII, IX, XI and XII
TL;DR: It has been found that the oxygen-oxygen correlation function of high density amorphous water presents the same broad features as those exhibited by ice XII, and predictions from the TIP5P are clearly different from those of the other models.
Journal ArticleDOI
The structure of subcritical and supercritical methanol by neutron diffraction, empirical potential structure refinement, and spherical harmonic analysis
TL;DR: In this article, the authors used pulsed neutron diffraction with isotope substitution on the hydroxyl hydrogens (H) to study the structure of methanol in two supercritical conditions (253 °C, 117.7 MPa, 0.453 g
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Structure and dynamics of liquid water
TL;DR: A review of recent studies on the structure and dynamics of water (in liquid and amorphous states) by physical methods and computer experiment is presented together with a brief summary of historical background as discussed by the authors.
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Solvation shell of OH− ions in water
TL;DR: In this article, the solvation shell of the hydronium ion in water is explored experimentally for the first time by using a combination of neutron diffraction with hydrogen isotope substitution and Monte Carlo simulation within the empirical potential structure refinement framework.
References
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Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
A profile refinement method for nuclear and magnetic structures
TL;DR: In this paper, a structure refinement method was described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the powder diagram.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
Book
Theory of simple liquids
TL;DR: In this article, the authors present a mathematical model for time-dependent correlation functions and response functions in liquid solvers, based on statistical mechanics and molecular distribution functions, and show that these functions are related to time correlation functions in Ionic and Ionic liquids.
Journal ArticleDOI
Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures
R.L. McGreevy,László Pusztai +1 more
TL;DR: In this paper, a new technique based on the standard Monte Carlo simulation method with Markov chain sampling is developed, in which a set of three dimensional particle configurations are generated that are consistent with the experimentally measured structure factor.