Computer modeling for stabilities and structural relationships of n‐hydrocarbons

Atom‐atom spatial interactions were calculated for the four crystal packings known to exist in n‐alkanes. Expression of end‐group or mid‐chain interactions as fractions of overall intermolecular interactions did not require use of the classical sixth power Lennard‐Jones potential, yet allowed estimation of melting points within a given structural series and accurate prediction of the melting point of polyethylene. The calculations also provide a basis for explanation of structural relationships and stabilities among the four different n‐paraffin forms.