Structural investigation of water-acetonitrile mixtures:: Small-angle and wide-angle neutron diffraction study compared to molecular dynamics simulation

被引：36

作者：

Bakó, I

Megyes, T

Grósz, T

Pálinkás, G

Dore, J

机构：

[1] Hungarian Acad Sci, Chem Res Ctr, Inst Struct Chem, H-1025 Budapest, Hungary

[2] Univ Kent, Phys Lab, Canterbury CT2 7NR, Kent, England

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2006年 / 125卷 / 2-3期

关键词：

mixtures; acetonitrile-water; neutron diffraction; molecular dynamics simulation;

D O I：

10.1016/j.molliq.2005.11.022

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In present work we report small-angle and wide-angle neutron diffraction study compared to molecular dynamics simulation on water-acetonitrile system. From small-angle scattering measurements resulted that the correlation length, as well as the density and concentration fluctuation have maximum around x(an) = 0.38; these findings are in agreement with previous results found, namely, that a strong microheterogeneity exists in acetonitrile-water system in the range of x(an) = 0.2-0.6 acetonitrile mole fraction. The total g(r) functions of mixtures obtained from wide-angle scattering are compared with molecular dynamics simulation results and they show an overall good agreement. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：174 / 180

页数：7

共 40 条

[1] Small-angle neutron scattering and Kirkwood-Buff integral study of aqueous solutions of pyridine [J].