Abstract
The effect of conformational isomerization on liquid structure has been examined, using a realistic model of cyclohexane as an example. Molecular dynamics simulations at 300 K and 1 atm have been carried out for two liquid samples: one consisted of an all-chair medium, the other was prepared with about half of the molecules trapped in the twisted-boat form. During each molecular dynamics run, sets of liquid phase configurations were mapped onto representative potential energy minima (inherent structures) by a steepest-descent procedure. Comparison of distribution functions before and after this configurational mapping shows that thermal motions strongly obscure the effects of chair, twisted-boat isomerization on local liquid order, though such effects are clearly present in the inherent structures. The latter contain resolved characteristic intramolecular and intermolecular distance distributions that should be observable in low temperature amorphous deposits of cyclohexane.