We present an exhaustive computational study on the effect of high pressure on normal alcohols with alkyl chains with lengths of three-to-eight carbon atoms. 1-Propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, and 1-octanol were studied by using classical molecular dynamics simulations and applying pressures in the range of 1 to 104 bar. The results of our calculations show that high-pressure values affect the structure significantly. In particular, we have observed a marked difference in behavior for alcohols with chain lengths below six and those with more than six or seven carbon atoms, with hexanol and heptanol being boundary cases. We have named the model with the most shrunk alkyl chains as the Asclepius form inspired by the Rod of Asclepius, the universally known symbol of medicine, in which a snake is coiled around a rod.
Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer / Mariani, A.; Ballirano, P.; Angiolari, F.; Caminiti, R.; Gontrani, L.. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 17:19(2016), pp. 3023-3029. [10.1002/cphc.201600268]
Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer
Mariani A.;
2016-01-01
Abstract
We present an exhaustive computational study on the effect of high pressure on normal alcohols with alkyl chains with lengths of three-to-eight carbon atoms. 1-Propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, and 1-octanol were studied by using classical molecular dynamics simulations and applying pressures in the range of 1 to 104 bar. The results of our calculations show that high-pressure values affect the structure significantly. In particular, we have observed a marked difference in behavior for alcohols with chain lengths below six and those with more than six or seven carbon atoms, with hexanol and heptanol being boundary cases. We have named the model with the most shrunk alkyl chains as the Asclepius form inspired by the Rod of Asclepius, the universally known symbol of medicine, in which a snake is coiled around a rod.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.