Peacemaker2: Making clusters talk about binary mixtures and neat liquids

Peacemaker2: Making clusters talk about binary mixtures and neat liquids

We present an updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker2 has been rewritten from scratch and is fast, robust, parallelized, and well-documented. Apart from sketching the implementation and introdu...

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Main Authors: Michael von Domaros, Eva Perlt, Johannes Ingenmey, Gwydyon Marchelli, Barbara Kirchner
Format: Article
Language:English
Published: Elsevier 2018-01-01
Series:SoftwareX
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711018301845
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spelling doaj-d112e71996ee4d25871d7dfc6c095ec52020-11-25T01:34:30ZengElsevierSoftwareX2352-71102018-01-017356359Peacemaker2: Making clusters talk about binary mixtures and neat liquidsMichael von Domaros0Eva Perlt1Johannes Ingenmey2Gwydyon Marchelli3Barbara Kirchner4University of California, Irvine, Department of Chemistry, Irvine, CA 92697, USAUniversity of California, Irvine, Department of Chemistry, Irvine, CA 92697, USAUniversity of Bonn, Mulliken Center for Theoretical Chemistry, 53115 Bonn, GermanyUniversity of Bonn, Mulliken Center for Theoretical Chemistry, 53115 Bonn, GermanyUniversity of Bonn, Mulliken Center for Theoretical Chemistry, 53115 Bonn, Germany; Corresponding author.We present an updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker2 has been rewritten from scratch and is fast, robust, parallelized, and well-documented. Apart from sketching the implementation and introducing several improvements to bQCE theory, we calculate excess enthalpies of mixing of two selected amide–water binary mixtures to give an illustrative example of an application. Keywords: Molecular clusters, Binary mixtures, Liquids, Quantum chemistry, Statistical thermodynamicshttp://www.sciencedirect.com/science/article/pii/S2352711018301845
collection DOAJ
language English
format Article
sources DOAJ
author Michael von Domaros
Eva Perlt
Johannes Ingenmey
Gwydyon Marchelli
Barbara Kirchner
spellingShingle Michael von Domaros
Eva Perlt
Johannes Ingenmey
Gwydyon Marchelli
Barbara Kirchner
Peacemaker2: Making clusters talk about binary mixtures and neat liquids
SoftwareX
author_facet Michael von Domaros
Eva Perlt
Johannes Ingenmey
Gwydyon Marchelli
Barbara Kirchner
author_sort Michael von Domaros
title Peacemaker2: Making clusters talk about binary mixtures and neat liquids
title_short Peacemaker2: Making clusters talk about binary mixtures and neat liquids
title_full Peacemaker2: Making clusters talk about binary mixtures and neat liquids
title_fullStr Peacemaker2: Making clusters talk about binary mixtures and neat liquids
title_full_unstemmed Peacemaker2: Making clusters talk about binary mixtures and neat liquids
title_sort peacemaker2: making clusters talk about binary mixtures and neat liquids
publisher Elsevier
series SoftwareX
issn 2352-7110
publishDate 2018-01-01
description We present an updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker2 has been rewritten from scratch and is fast, robust, parallelized, and well-documented. Apart from sketching the implementation and introducing several improvements to bQCE theory, we calculate excess enthalpies of mixing of two selected amide–water binary mixtures to give an illustrative example of an application. Keywords: Molecular clusters, Binary mixtures, Liquids, Quantum chemistry, Statistical thermodynamics
url http://www.sciencedirect.com/science/article/pii/S2352711018301845
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AT johannesingenmey peacemaker2makingclusterstalkaboutbinarymixturesandneatliquids
AT gwydyonmarchelli peacemaker2makingclusterstalkaboutbinarymixturesandneatliquids
AT barbarakirchner peacemaker2makingclusterstalkaboutbinarymixturesandneatliquids
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