Structure factor of liquid n-butanol at room temperature

被引：3
|
作者：
Cuello, G. J. [1 ]
Cristiglio, V. [1 ]
Gonzalez, M. A. [1 ]
Cabrillo, C. [2 ]
机构：
[1] Inst Max Von Laue Paul Langevin, 6 Rue Jules Horowitz, F-38042 Grenoble 9, France
[2] CSIC, Inst Estruct Mat, Madrid 28006, Spain
来源：
6TH MEETING OF THE SPANISH NEUTRON SCATTERING ASSOCIATION (SETN2012) | 2014年 / 549卷
关键词：
NEUTRON-DIFFRACTION; METHANOL; ALCOHOLS; ETHANOL;
D O I：
10.1088/1742-6596/549/1/012015
中图分类号：
O59 [应用物理学];
学科分类号：
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 pre-peak. 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 angstrom(-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 angstrom(-1) as coming from the intermolecular ordering in the liquid.
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页数：4
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