Now showing items 1-9 of 9

    • A continuous mixture of two different dimers in liquid water 

      Pardo Soto, Luis Carlos; Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis (2014-01-01)
      Article
      Restricted access - publisher's policy
      It is hitherto thought that liquid water is composed of tetrahedrally coordinated molecules with an asymmetric interaction of the central molecule with neighboring molecules. Kuhne et al., Nat. Commun., 2013, 4, 1450 ...
    • Characterizing ordering in liquids: An information theoretic approach 

      Pardo Soto, Luis Carlos; Henao Aristizábal, Andrés; Vispa, Alessandro (2015-01-01)
      Article
      Open Access
      The determination of special molecular arrangements in disordered phases such as liquids is inherently difficult due to its lack of periodicity, in contrast to the crystalline solids. We have already settled a general ...
    • Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study 

      Henao Aristizábal, Andrés; Pothoczki, Szilvia; Canales Gabriel, Manel; Guàrdia Manuel, Elvira; Pardo Soto, Luis Carlos (2014-02-28)
      Article
      Open Access
      We present a detailed study on the liquid structure of hexachloroethane (C2Cl6) within the first shell using the proper Euler-angles convention. Molecular dynamics is used and the van der Waals picture of a liquid is taken ...
    • Local ordering and dynamics of plastic crystals 

      Henao Aristizábal, Andrés (Universitat Politècnica de Catalunya, 2016-09-23)
      Doctoral thesis
      Open Access
      Many materials of scientific interest show a disordered phase, with their molecules presenting positional disorder, orientational disorder or both. Processes of interest to life also occur in these kind of phases as it is ...
    • On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility 

      Henao Aristizábal, Andrés; Johnston, Andrew J; Guàrdia Manuel, Elvira; McLain, Sylvia E.; Pardo Soto, Luis Carlos (2016-09-07)
      Article
      Open Access
      Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ...
    • Short range order of CCl4: RMC and MD methods 

      Silva-Santisteban López, Alvaro; Henao Aristizábal, Andrés; Pothoczki, Szilvia; Bermejo, F. Javier; Tamarit Mur, José Luis; Guàrdia Manuel, Elvira; Cuello, Gabriel Julio; Pardo Soto, Luis Carlos (Institute of Physics (IOP), 2014-01-08)
      Article
      Open Access
      The main objective of this paper is to present a method to fully determine the six degrees of freedom regarding position and orientation of a neighboring molecule around a central one, i.e. the g(rCM,¿) distribution ...
    • Structural study of C2Cl6 by molecular dynamics 

      Henao Aristizábal, Andrés (Universitat Politècnica de Catalunya, 2011-09-22)
      Master thesis
      Open Access
      English: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the ...
    • Structure and dynamics of water plastic crystals from computer simulations 

      Henao Aristizábal, Andrés; Salazar Ríos, Jorge Mario; Guàrdia Manuel, Elvira; Pardo Soto, Luis Carlos (2021-03-14)
      Article
      Restricted access - publisher's policy
      Water has a rich phase diagram with several crystals, as confirmed by experiments. High-pressure and high-temperature water is of interest for Earth’s mantle and exoplanetary investigations. It is in this region of the ...
    • The structure of liquid water beyond the first hydration shell 

      Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2016-06-22)
      Article
      Open Access
      To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances ...