title: Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer.
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 104bar. 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.
authors.affiliation: Dipartimento di Chimica, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy. alessandro.mariani@uniroma1.it.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Mariani
authors.affiliation: Dipartimento di Scienze della Terra, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy.|Centro di Ricerca per le Nanotecnologie Applicate all'Ingegneria, Laboratorio per le Nanotecnologie e le Nanoscienze, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy.
authors.forename: Paolo
authors.initials: P
authors.lastname: Ballirano
authors.affiliation: Dipartimento di Chimica, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy.
authors.forename: Federica
authors.initials: F
authors.lastname: Angiolari
authors.affiliation: Dipartimento di Chimica, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy.|Centro di Ricerca per le Nanotecnologie Applicate all'Ingegneria, Laboratorio per le Nanotecnologie e le Nanoscienze, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy.
authors.forename: Ruggero
authors.initials: R
authors.lastname: Caminiti
authors.affiliation: Dipartimento di Chimica, "La Sapienza" Università di Roma, Piazzale Aldo Moro, 5 -, 00185, Roma, Italy.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Gontrani
keywords: X-ray diffraction; alcohols; conformation analysis; high-pressure chemistry; molecular dynamics