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. © 1979 The American Oil Chemists' Society.