First principles predictions of thermophysical properties of refrigerant mixtures

Mark T. Oakley; Hainam Do; Jonathan D. Hirst; Richard J. Wheatley

doi:10.1063/1.3567308

First principles predictions of thermophysical properties of refrigerant mixtures

Mark T. Oakley, Hainam Do, Jonathan D. Hirst, Richard J. Wheatley

Research output: Journal Publication › Article › peer-review

5 Citations (Scopus)

Abstract

We present pair potentials for fluorinated methanes and their dimers with CO₂ based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO₂ without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH₃F within 10 over a wide range of temperatures. The phase coexistence curve of the mixture of CH₂F ₂ and CO₂ is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.

Original language	English
Article number	114518
Journal	Journal of Chemical Physics
Volume	134
Issue number	11
DOIs	https://doi.org/10.1063/1.3567308
Publication status	Published - 21 Mar 2011
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.3567308

Cite this

@article{8e299d669419440ba25deb8eae360c87,

title = "First principles predictions of thermophysical properties of refrigerant mixtures",

abstract = "We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO2 without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH3F within 10 over a wide range of temperatures. The phase coexistence curve of the mixture of CH2F 2 and CO2 is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.",

author = "Oakley, {Mark T.} and Hainam Do and Hirst, {Jonathan D.} and Wheatley, {Richard J.}",

note = "Funding Information: We thank the Engineering and Physical Sciences Research Council for funding (Grant Nos. EP/E06082X/1 and EP/H024905/1) and the University of Nottingham High-Performance Computing facility for providing the computer resources used in this study. We also thank Dr. Allan Harvey for providing information on the experimental virial coefficients.",

year = "2011",

month = mar,

day = "21",

doi = "10.1063/1.3567308",

language = "English",

volume = "134",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "11",

}

TY - JOUR

T1 - First principles predictions of thermophysical properties of refrigerant mixtures

AU - Oakley, Mark T.

AU - Do, Hainam

AU - Hirst, Jonathan D.

AU - Wheatley, Richard J.

N1 - Funding Information: We thank the Engineering and Physical Sciences Research Council for funding (Grant Nos. EP/E06082X/1 and EP/H024905/1) and the University of Nottingham High-Performance Computing facility for providing the computer resources used in this study. We also thank Dr. Allan Harvey for providing information on the experimental virial coefficients.

PY - 2011/3/21

Y1 - 2011/3/21

N2 - We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO2 without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH3F within 10 over a wide range of temperatures. The phase coexistence curve of the mixture of CH2F 2 and CO2 is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.

AB - We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO2 without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH3F within 10 over a wide range of temperatures. The phase coexistence curve of the mixture of CH2F 2 and CO2 is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.

UR - http://www.scopus.com/inward/record.url?scp=79953170932&partnerID=8YFLogxK

U2 - 10.1063/1.3567308

DO - 10.1063/1.3567308

M3 - Article

C2 - 21428643

AN - SCOPUS:79953170932

SN - 0021-9606

VL - 134

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

M1 - 114518

ER -

First principles predictions of thermophysical properties of refrigerant mixtures

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this