Computer simulation as a tool to analyze neutron scattering experiments: Water at supercritical temperatures
- 1 December 1994
- journal article
- research article
- Published by Wiley in Berichte der Bunsengesellschaft für physikalische Chemie
- Vol. 98 (12) , 1575-1578
- https://doi.org/10.1002/bbpc.19940981211
Abstract
We present results of molecular dynamics simulations of water at supercritical conditions that correspond exactly to those of an experimental study performed by Postorino et al. (P. Postorino, R.H. Tromp, M.‐A. Ricci, A.K. Soper, and G.W. Neilson, Nature 366, 668 (1993)). The discrepancy between simulation and experiment raised by these authors is partly removed simply by considering corresponding thermodynamic states. The careful analysis of the contributions of neutron scattering experiments on the atomic radial distribution functions of water gives strong evidence that the neutron‐scattering experiment on non‐deuterated water plays a key role in determining the essential features of gOH(r) and gOO(r) and is a potential source of artifacts.Keywords
This publication has 8 references indexed in Scilit:
- The interatomic structure of water at supercritical temperaturesNature, 1993
- Simulation of supercritical water and of supercritical aqueous solutionsThe Journal of Chemical Physics, 1991
- Taming the Ewald sum in the computer simulation of charged systemsJournal of Computational Physics, 1987
- Interaction Models for Water in Relation to Protein HydrationPublished by Springer Nature ,1981
- Scattering and resonance properties of the interaction of slow neutrons with the isotopes of silicon and sulfurThe European Physical Journal A, 1979
- Scattering of slow neutrons by the isotopes of chlorineZeitschrift für Physik A Atoms and Nuclei, 1977
- Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanesJournal of Computational Physics, 1977
- Die Berechnung optischer und elektrostatischer GitterpotentialeAnnalen der Physik, 1921