Structure factor of liquid n-butanol at room temperature

6th Meeting of the Spanish Neutron Scattering Association

Cuello, G.J.^1 ; Cristiglio, V.^1 ; González, M.A.^1 ; Cabrillo, C.^2

Institut Laue Langevin, 6 rue Jules Horowitz, Grenoble cedex 9

F-38042, France^1

Instituto de Estructura de la Materia, CSIC, Serrano 123, Madrid

28006, Spain^2

关键词: Ab initio force fields;    Deuterated liquids;    Intermolecular ordering;    Molecular dynamics simulations;    Neutron diffractometer;    Physical nature;    Structure factors;    Total structures;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/549/1/012015/pdf
DOI  :  10.1088/1742-6596/549/1/012015

来源: IOP

【 摘 要 】

The structure factor of deuterated liquid n-butanol (C4D10O) has been investigated by neutron diffraction with the aim of exploring the physical nature of the observed prepeak. The experiment was conducted using two neutron diffractometers: D16 to get a detailed structure factor in the low-Q range, and D4 for a high precision structure factor and proper normalization. In this way a total structure factor was determined covering an extended Q-range from 0.04 to 23.4 Å-1. A molecular dynamics simulation using the general all-atom ab initio force field COMPASS was also carried out. The agreement between experimental and simulated data is very good, giving a plausible interpretation of the origin of the pre-peak observed at 0.6 Å-1as coming from the intermolecular ordering in the liquid.