gas: Gas data

In chapensk: Estimation of Gas Properties from the Lennard-Jones Potential

Gas data

Description

Physical properties of some gas species.

Usage

data("gas")

Format

A data frame with properties of 47 gases on the following 12 variables.

formula

chemical formula

name

chemical name

CAS

Chemical abstracts registry number

group

point group

M

relative molecular mass

dipole_moment

electric dipole moment in Debye

polarizability

electric polarizability in Ao

IE

ionization energy in eV

Tc

critical temperature in K

pc

critical pressure in bar

rhoc

critical density in mol/l

sigma

distance at which the intermolecular potential between the two particles is zero in Ao

epsk

Well depth \varepsilon/k of the Lennard-Jones potential in K

DOI

Data source of Lennard-Jones parameters. If not specified otherwise, they are taken from Poling \Remphet al. (2004)

Details

Properties of simple gases for the calculation of transport properties. Not all properties are given for all molecules. Correlations exists between the Lennard-Jones parameters and critical data as derived from numerous numerical simulations of the Lennard-Jones fluid (Stephan \Remphet al. 2019): \Rvarepsilon and \Rsigma can be determined from critical temperature

T_c = (1.321 \pm 0.007) (\varepsilon/k)

critical density

\rho_c = (0.316 \pm 0.005) / \sigma^3

and critical pressure

p_c = (0.129 \pm 0.005) (\varepsilon/\sigma^3)

where k is the Boltzmann constant.
\RemphCorrelation of Lennard-Jones parameters of nonpolar gases with critical data: The solid lines are the expectations from numerical simulations of the Lennard-Jones Fluid. (a) critical temperature vs. well depth \varepsilon. (b) critical density vs. 1/\sigma^3.

References

NIST Chemistry WebBook. NIST Standard Reference Database, vol. 69, 2023. \Sexpr[results=rd]{tools:::Rd_expr_doi("10.18434/T4D303")}.

NIST. Experimental Polarizabilites. in: III RDJ, editor. NIST Computational Chemistry Comparison and Benchmark Database, NIST; 2020. \Sexpr[results=rd]{tools:::Rd_expr_doi("10.18434/T47C7Z")}.

Poling BE, Prausnitz JM, OConnell JP. The Properties of Gases and Liquids. 5 ed. New York: McGraw-Hill; 2004.

Stephan S, Thol M, Vrabec J, Hasse H. Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. \RemphJournal of Chemical Information and Modeling 2019;59:424865. \Sexpr[results=rd]{tools:::Rd_expr_doi("10.1021/acs.jcim.9b00620")}.

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