RMCProfile7: reverse Monte Carlo for multiphase systems

Wojciech A. Sławiński; Christopher J. Kerr; Yuanpeng Zhang; Helen Y. Playford; Martin T. Dove; Anthony E. Phillips; Matthew G. Tucker

doi:10.1107/S1600576724004175

RMCProfile7: reverse Monte Carlo for multiphase systems

Wojciech A. Sławiński, Christopher J. Kerr, Yuanpeng Zhang, Helen Y. Playford, Martin T. Dove, Anthony E. Phillips, Matthew G. Tucker

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.

Original language	English
Pages (from-to)	1251-1262
Number of pages	12
Journal	Journal of Applied Crystallography
Volume	57
Issue number	Pt 4
DOIs	https://doi.org/10.1107/S1600576724004175
State	Published - Aug 1 2024

Keywords

RMCProfile
big-box modelling
computer programs
reverse Monte Carlo

Access to Document

10.1107/S1600576724004175

Cite this

@article{c12fd95aeee14e06a9d83e5d26998523,

title = "RMCProfile7: reverse Monte Carlo for multiphase systems",

abstract = "This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.",

keywords = "RMCProfile, big-box modelling, computer programs, reverse Monte Carlo",

author = "S{\l}awi{\'n}ski, {Wojciech A.} and Kerr, {Christopher J.} and Yuanpeng Zhang and Playford, {Helen Y.} and Dove, {Martin T.} and Phillips, {Anthony E.} and Tucker, {Matthew G.}",

note = "Publisher Copyright: {\textcopyright} Wojciech A. S{\l}awi{\'n}ski et al. 2024.",

year = "2024",

month = aug,

day = "1",

doi = "10.1107/S1600576724004175",

language = "English",

volume = "57",

pages = "1251--1262",

journal = "Journal of Applied Crystallography",

issn = "0021-8898",

publisher = "International Union of Crystallography",

number = "Pt 4",

}

TY - JOUR

T1 - RMCProfile7

T2 - reverse Monte Carlo for multiphase systems

AU - Sławiński, Wojciech A.

AU - Kerr, Christopher J.

AU - Zhang, Yuanpeng

AU - Playford, Helen Y.

AU - Dove, Martin T.

AU - Phillips, Anthony E.

AU - Tucker, Matthew G.

N1 - Publisher Copyright: © Wojciech A. Sławiński et al. 2024.

PY - 2024/8/1

Y1 - 2024/8/1

N2 - This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.

AB - This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.

KW - RMCProfile

KW - big-box modelling

KW - computer programs

KW - reverse Monte Carlo

UR - http://www.scopus.com/inward/record.url?scp=85200791503&partnerID=8YFLogxK

U2 - 10.1107/S1600576724004175

DO - 10.1107/S1600576724004175

M3 - Article

AN - SCOPUS:85200791503

SN - 0021-8898

VL - 57

SP - 1251

EP - 1262

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - Pt 4

ER -

RMCProfile7: reverse Monte Carlo for multiphase systems

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this