Editing United-atom model
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In the '''united-atom model''' the <math>CH_2</math> and <math>CH_3</math> units | |||
In the '''united-atom model''' the <math>CH_2</math> | |||
are treated as one unified interaction site (hence ''united-atom''), i.e. the hydrogen atoms are incorporated within | are treated as one unified interaction site (hence ''united-atom''), i.e. the hydrogen atoms are incorporated within | ||
the carbon atoms and are not expressed explicitly. Many [[force fields]] | the carbon atoms and are not expressed explicitly. Many [[force fields]] | ||
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14 hydrogen atoms. A fully-atomistic model of ''n''-hexane would | 14 hydrogen atoms. A fully-atomistic model of ''n''-hexane would | ||
require 20 interaction sites. Using the united-atom approximation, this reduces to | require 20 interaction sites. Using the united-atom approximation, this reduces to | ||
two <math>CH_3</math> sites and four <math>CH_2</math> sites, a significant reduction | two <math>CH_3</math> sites and four <math>CH_2</math> sites, a significant reduction. | ||
==Justification== | ==Justification== | ||
==Parameters== | ==Parameters== | ||
==References== | ==References== | ||
#[http://dx.doi.org/10.1063/1.458709 Søren Toxvaerd "Molecular dynamics calculation of the equation of state of alkanes", Journal of Chemical Physics '''93''' pp. 4290-4295 (1990)] | |||
[[Category: Models]] | [[Category: Models]] | ||