Ara es mostren els items 1-20 de 38

  • 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)
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    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 ...
  • Amphipathic solvation of indole: implications for the role of tryptophan in membrane proteins 

    Johnston, Andrew J; Zhang, Yapei; Busch, Sebastian; Pardo Soto, Luis Carlos; Imberti, Silvia; McLain, Sylvia E. (2015-05-14)
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    The microscopic structure of the tryptophan side chain, indole, in an amphiphilic environment has been investigated using a combination of neutron diffraction measurements and simulations in solution. The results show that ...
  • A robust comparison of dynamical scenarios in a glass-forming liquid 

    Vispa, Alessandro; Busch, Sebastian; Tamarit Mur, José Luis; Unruh, Tobias; Fernandez-Alonso, Felix; Pardo Soto, Luis Carlos (2016-02-07)
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    We use Bayesian inference methods to provide fresh insights into the sub-nanosecond dynamics of glycerol, a prototypical glass-forming liquid. To this end, quasielastic neutron scattering data as a function of temperature ...
  • Atomic scale insights into urea–peptide interactions in solution 

    Steinke, Nicola; Gillams, Richard J.; Pardo Soto, Luis Carlos; Lorenz, Christian D.; McLain, Sylvia E. (2016-02-07)
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    The mechanism by which proteins are denatured by urea is still not well understood, especially on the atomic scale where these interactions occur in vivo. In this study, the structure of the peptide GPG has been investigated ...
  • Bayesian Inference in MANTID - An Update 

    Vidal, B.L.; Oram, E.; Banos, R.A.; Pardo Soto, Luis Carlos; Mukhopadhyay, Sajal; Fernandez Alonso, Felix (2018)
    Text en actes de congrés
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    In the context of neutron science, Bayesian inference methods have been recently implemented within the MANTID framework [Monserrat D et al. 2015 J. Phys. Conf. Ser. 663 012009 (2015)]. In this contribution, we highlight ...
  • Characterizing ordering in liquids: An information theoretic approach 

    Pardo Soto, Luis Carlos; Henao Aristizábal, Andrés; Vispa, Alessandro (2015-01-01)
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    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)
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    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 ...
  • Disentangling the secondary relaxations in the orientationally disordered mixed crystals: cycloheptanol + cyclooctanol two-component system 

    Martínez García, Julio Cesar; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Barrio Casado, María del; Rzosca, S. J.; Drozd Rzosca, A. (2010-04-20)
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    The dynamics of the pure compounds and mixed crystals formed between cycloheptanol (cC7-ol) and cyclooctanol (cC8-ol) has been studied by means of broadband dielectric spectroscopy at temperatures near and above the ...
  • Disorder effects on heat transport properties of orientationally disordered crystals 

    Bermejo, F.J.; Sharapova, I.V.; Krivchikov, A.I.; Korolyuk, O.A.; Jezowski, A.; Rovira Esteva, Muriel; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Ruíz Martín, María Dolores (2010-03-30)
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  • Dynamics of orientationally disordered mixed crystal sharing Cl-adamantane and CN-adamantane 

    Martínez García, Julio Cesar; Capaccioli, Simon; Díez Berart, Sergio; Tamarit Mur, José Luis; Barrio Casado, María del; Veglio, Néstor Raúl; Pardo Soto, Luis Carlos (2010-01-27)
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    Orientationally disordered (OD) mixed crystals formed between cyanoadamantane (CN-A) and chloroadamantane (Cl-A) have been thermodynamically characterized by means of thermal analysis and X-ray diffraction. The dynamics ...
  • Effects of internal molecular degrees of freedom on the thermal conductivity of some glasses and disordered crystals 

    Davydova, N. A.; Baran, J.; Jezowski, A.; Krivchikov, A.I.; Korolyuk, O.A.; Sharapova, I.V.; Tamarit Mur, José Luis; Bermejo, F.J.; Pardo Soto, Luis Carlos; Rovira Esteva, Muriel; Ruíz Martín, María Dolores (2012-01-01)
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    The thermal conductivity κ(T ) of the fully ordered stable phase II, the metastable phase III, the orientationally disordered (plastic) phase I, as well as the nonergodic orientational glass (OG) phase, of the glass ...
  • Effects of site-occupation disorder on the low-temperature thermal conductivity of molecular crystals 

    Krivchikov, Alexander I; Vdovichenko, Georgii A.; Korolyuk, O. A.; Bermejo, F. Javier; Pardo Soto, Luis Carlos; Tamarit Mur, José Luis; Jezowski, Andrzej; Szewczyk, Daria (2015-01-01)
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    The thermal conductivity of CBrnCl4-n,(n = 0,1,2) and 2-adamantanone (C10H14O) crystals which exhibit substitutional disorder has been measured for temperatures between 2 K and 150 K. Such temperatures comprise signatures ...
  • Emergence of glassy-like dynamics in an orientationally ordered phase 

    Romanini, Michela; Negrier, Philippe; Tamarit Mur, José Luis; Capaccioli, Simon; Barrio Casado, María del; Pardo Soto, Luis Carlos; Mondieig, Denise (2012-04-04)
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    The dynamics of a simple rigid pseudoglobular molecule (2-adamantanone) has been studied by means of dielectric spectroscopy and examined under the constraints imposed by the space group of the crystal structure determined ...
  • Genuine antiplasticizing effect of water on a glass-former drug 

    Ruiz Tabbia, Guadalupe Natalia; Romanini, Michela; Hauptmann, Astrid; Loerting, Thomas; Shalaev, Evgenyi; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Macovez, Roberto (Macmillan Publishers, 2017-08-07)
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    Water is the most important plasticizer of biological and organic hydrophilic materials, which generally exhibit enhanced mechanical softness and molecular mobility upon hydration. The enhancement of the molecular dynamics ...
  • Hindered water motions in hardened cement pastes investigated over broad time and length scales 

    Bordallo, H.N.; Aldridge, L.P.; Fouquet, P.; Pardo Soto, Luis Carlos; Unruh, T.; Wuttke, J.; Yokaichiya, F. (2009-09-25)
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    We investigated the dynamics of confined water in different hydrated cement pastes with minimized contributions of capillary water. It was found that the water motions are extremely reduced compared to those of bulk water. ...
  • Implanted muon spin spectroscopy on 2-O-adamantane: a model system that mimics the liquid 

    Romanini, Michela; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Bermejo, F. J.; Fernandez Perea, Ricardo; Pratt, F. L. (2017-03-01)
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    The transition taking place between two metastable phases in 2-O-adamantane, namely the [Formula: see text] cubic, rotator phase and the lower temperature P21/c, Z  =  4 substitutionally disordered crystal is studied by ...
  • Microscopic dynamics of glycerol: a QENS study 

    Rovira Esteva, Muriel; Vispa, Alessandro; Ruíz Martín, María Dolores; Busch, Sebastian; Unruh, T.; Pardo Soto, Luis Carlos; Tamarit Mur, José Luis (Institute of Physics (IOP), 2014-01-09)
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    We report on a quasielastic incoherent neutron scattering (QENS) experiment onliquid glycerol. QENS data were collected at thetemperature T=380 K and witharesolution(FWHM)R=55µeV.The analysis of the quasielastic signal ...
  • Microscopic structures and dynamics of high- and low-density liquid trans-1,2-dichloroethylene 

    Rzosca, S. J.; Cuello, G. J.; Unruh, T.; Smuda, C.; Rovira Esteva, Muriel; Murugan, Natarajan Arul; Pardo Soto, Luis Carlos; Busch, S.; Ruíz Martín, María Dolores; Appavou, M.S.; Tamarit Mur, José Luis; Bermejo, F.J. (2010-03-08)
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  • Modelling human behaviour in a bumper car ride using molecular dynamics tools: a student project 

    Buendía Morales, Jorge Juan; López Ospina, Hector; Sanchis, Guillem; Pardo Soto, Luis Carlos (2017-05-01)
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    Amusement parks are excellent laboratories of physics, not only to check physical laws, but also to investigate if those physical laws might also be applied to human behaviour. A group of Physics Engineering students from ...
  • On the atomic structure of cocaine in solution 

    Johnston, Andrew J; Busch, Sebastian; Pardo Soto, Luis Carlos; Callear, Samantha K.; Biggin, Philip C.; McLain, Sylvia E. (2016)
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    Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in ...