Further notes concerning the partial pair correlation functions of liquid (ambient) water

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Methods for deriving partial pair correlation functions for liquid water are considered. It is argued that the one based on Reverse Monte Carlo modeling [Phys. Rev. B 60 (1999) 11851] is more suitable for the purpose than direct separation (of which the latter is based on the inversion of the coefficient matrix). It is demonstrated that although there are still formidable difficulties, the latest total neutron structure factor on pure H2O is probably the most reliable such data available on the substance.

Original languageEnglish
Pages (from-to)514-520
Number of pages7
JournalPhysica A: Statistical Mechanics and its Applications
Volume314
Issue number1-4
DOIs
Publication statusPublished - 2002

Fingerprint

Pair Correlation Function
Structure Factor
Neutron
Reverse
Inversion
Liquid
inversions
Water
Partial
neutrons
Coefficient
coefficients
liquids
Modeling
water

Keywords

  • Pair correlation function
  • Reverse Monte Carlo modeling
  • Water

ASJC Scopus subject areas

  • Mathematical Physics
  • Statistical and Nonlinear Physics

Cite this

@article{529d8d02fb9c4614a26ebba907f46155,
title = "Further notes concerning the partial pair correlation functions of liquid (ambient) water",
abstract = "Methods for deriving partial pair correlation functions for liquid water are considered. It is argued that the one based on Reverse Monte Carlo modeling [Phys. Rev. B 60 (1999) 11851] is more suitable for the purpose than direct separation (of which the latter is based on the inversion of the coefficient matrix). It is demonstrated that although there are still formidable difficulties, the latest total neutron structure factor on pure H2O is probably the most reliable such data available on the substance.",
keywords = "Pair correlation function, Reverse Monte Carlo modeling, Water",
author = "L. Pusztai",
year = "2002",
doi = "10.1016/S0378-4371(02)01166-4",
language = "English",
volume = "314",
pages = "514--520",
journal = "Physica A: Statistical Mechanics and its Applications",
issn = "0378-4371",
publisher = "Elsevier",
number = "1-4",

}

TY - JOUR

T1 - Further notes concerning the partial pair correlation functions of liquid (ambient) water

AU - Pusztai, L.

PY - 2002

Y1 - 2002

N2 - Methods for deriving partial pair correlation functions for liquid water are considered. It is argued that the one based on Reverse Monte Carlo modeling [Phys. Rev. B 60 (1999) 11851] is more suitable for the purpose than direct separation (of which the latter is based on the inversion of the coefficient matrix). It is demonstrated that although there are still formidable difficulties, the latest total neutron structure factor on pure H2O is probably the most reliable such data available on the substance.

AB - Methods for deriving partial pair correlation functions for liquid water are considered. It is argued that the one based on Reverse Monte Carlo modeling [Phys. Rev. B 60 (1999) 11851] is more suitable for the purpose than direct separation (of which the latter is based on the inversion of the coefficient matrix). It is demonstrated that although there are still formidable difficulties, the latest total neutron structure factor on pure H2O is probably the most reliable such data available on the substance.

KW - Pair correlation function

KW - Reverse Monte Carlo modeling

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=0036940035&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036940035&partnerID=8YFLogxK

U2 - 10.1016/S0378-4371(02)01166-4

DO - 10.1016/S0378-4371(02)01166-4

M3 - Article

AN - SCOPUS:0036940035

VL - 314

SP - 514

EP - 520

JO - Physica A: Statistical Mechanics and its Applications

JF - Physica A: Statistical Mechanics and its Applications

SN - 0378-4371

IS - 1-4

ER -