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Journal ArticleDOI

A high-quality x-ray scattering experiment on liquid water at ambient conditions

Greg L. Hura, +3 more
- 09 Nov 2000 - 
- Vol. 113, Iss: 20, pp 9140-9148
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TLDR
In this article, the authors report a new, high-quality x-ray scattering experiment on pure ambient water using a synchrotron beam line at the Advanced Light Source at Lawrence Berkeley National Laboratory.
Abstract
We report a new, high-quality x-ray scattering experiment on pure ambient water using a synchrotron beam line at the Advanced Light Source at Lawrence Berkeley National Laboratory. Several factors contribute to the improved quality of our intensity curves including use of a highly monochromatic source, a well-characterized polarization correction, a Compton scattering correction that includes electron correlation, and more accurate intensities using a modern charge coupled device (CCD) detector. We provide a comprehensive description of the data processing that we have used for correcting systematic errors, and we provide an estimate of our remaining random errors. The resulting error estimates of our data are smaller then the discrepancies between data sets collected in past x-ray experiments. We find that the older x-ray curves support a family of gOO(r)’s that exhibit a smaller first peak (∼2.2), while the current data is better fit with a family of gOO(r)’s with a first peak height of 2.8, and systema...

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Citations
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Journal ArticleDOI

A general purpose model for the condensed phases of water: TIP4P/2005

TL;DR: A potential model intended to be a general purpose model for the condensed phases of water is presented, which gives excellent predictions for the densities at 1 bar with a maximum density at 278 K and an averaged difference with experiment of 7 x 10(-4) g/cm3.
Journal ArticleDOI

A modified TIP3P water potential for simulation with Ewald summation.

TL;DR: Several similar models are considered with the additional constraint of trying to match the performance of the optimized potentials for liquid simulation atom force field to that obtained when using the simulation conditions under which it was originally designed, but no model was entirely satisfactory in reproducing the relative difference in free energies of hydration between the model compounds, phenol and benzene.
Journal ArticleDOI

A reappraisal of what we have learnt during three decades of computer simulations on water

TL;DR: The purpose is to appraise what have been accomplished during all these years of model potentials publication and testing and what deserves to be improved and to give some guidance for future investigations.
Journal ArticleDOI

Simulating water with rigid non-polarizable models: a general perspective

TL;DR: A test is proposed in which 17 properties of water, from the vapour and liquid to the solid phases, are taken into account to evaluate the performance of a water model, being quantitative and selecting properties from all phases of water can be useful in the future to identify progress in the modelling of water.
Journal ArticleDOI

A simple polarizable model of water based on classical Drude oscillators

TL;DR: In this article, a simple polarizable water model is developed and optimized for molecular dynamics simulations of the liquid phase under ambient conditions, where the permanent charge distribution of the water molecule is represented by three point charges: two hydrogen sites and one additional M site positioned along the HOH bisector.
References
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Book

Classical Electrodynamics

Book

Numerical Recipes in C: The Art of Scientific Computing

TL;DR: Numerical Recipes: The Art of Scientific Computing as discussed by the authors is a complete text and reference book on scientific computing with over 100 new routines (now well over 300 in all), plus upgraded versions of many of the original routines, with many new topics presented at the same accessible level.
Journal ArticleDOI

Liquid Water: Molecular Correlation Functions from X‐Ray Diffraction

TL;DR: For nearly spherical molecules, the x-ray scattering from liquids yields structure and correlation functions for molecular scattering centers as discussed by the authors, which provide a sensitive test for future work on a molecular theory of liquid water.
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