Peacemaker 2: Making clusters talk about binary mixtures and neat liquids | Zendy

Michael von Domaros | Zendy; Eva Perlt | Zendy; Johannes Ingenmey | Zendy; Gwydyon Marchelli | Zendy; Barbara Kirchner | Zendy

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Peacemaker 2: Making clusters talk about binary mixtures and neat liquids

Author(s) -

Michael von Domaros,

Eva Perlt,

Johannes Ingenmey,

Gwydyon Marchelli,

Barbara Kirchner

Publication year - 2018

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2018.11.002

Subject(s) - binary number , mixing (physics) , cluster (spacecraft) , quantum , computer science , software , parallel computing , physics , programming language , mathematics , arithmetic , quantum mechanics

We present an updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker 2 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.

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