title: The microscopic structure of cold aqueous methanol mixtures.
abstract: The evolution of the micro-segregated structure of aqueous methanol mixtures, in the temperature range 300 K-120 K, is studied with computer simulations, from the static structural point of view. The structural heterogeneity of water is reinforced at lower temperatures, as witnessed by a pre-peak in the oxygen-oxygen structure factor. Water tends to form predominantly chain-like clusters at lower temperatures and smaller concentrations. Methanol domains have essentially the same chain-like cluster structure as the pure liquid at high concentrations and becomes monomeric at smaller ones. Concentration fluctuations decrease with temperature, leading to quasi-ideal Kirkwood-Buff integrals, despite the enhanced molecular interactions, which we interpret as the signature of non-interacting segregated water and methanol clusters. This study throws a new light on the nature of the micro-heterogeneous structure of this mixture: the domain segregation is essentially based on the appearance of linear water clusters, unlike other alcohol aqueous mixtures, such as with propanol or butanol, where the water domains are more bulky.
authors: Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 7600),Université Pierre et Marie Curie, 4 Place Jussieu, F75252 Paris cedex 05, France.
authors: Martina
authors: M
authors: Požar
authors: Département de Physique de l'Université d'Angers, 2 Bd Lavoisier, 49045 Angers, France.
authors: Ariadni
authors: A
authors: Kerasidou
authors: Department of Physics, Faculty of Sciences, University of Split, Ruđera Boškovića 37, 21000 Split, Croatia.
authors: Bernarda
authors: B
authors: Lovrinčević
authors: Department of Physics, Faculty of Sciences, University of Split, Ruđera Boškovića 37, 21000 Split, Croatia.
authors: Larisa
authors: L
authors: Zoranić
authors: Department of Physics, Faculty of Sciences, University of Split, Ruđera Boškovića 37, 21000 Split, Croatia.
authors: Marijana
authors: M
authors: Mijaković
authors: Department of Physics, Faculty of Sciences, University of Split, Ruđera Boškovića 37, 21000 Split, Croatia.
authors: Tomislav
authors: T
authors: Primorac
authors: Department of Physics, Faculty of Sciences, University of Split, Ruđera Boškovića 37, 21000 Split, Croatia.
authors: Franjo
authors: F
authors: Sokolić
authors: Département de Physique de l'Université d'Angers, 2 Bd Lavoisier, 49045 Angers, France.
authors: Victor
authors: V
authors: Teboul
authors: Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 7600),Université Pierre et Marie Curie, 4 Place Jussieu, F75252 Paris cedex 05, France.
authors: Aurélien
authors: A
authors: Perera