Now showing items 1-20 of 53

    • 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 ...
    • 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)
      Article
      Open Access
      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 ...
    • 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)
      Article
      Open Access
      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 ...
    • 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)
      Article
      Open Access
      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)
      Conference report
      Open Access
      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)
      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 ...
    • Curs 0: preparació per als estudis a l’EEBE 

      Tornil Sin, Sebastián; Botey Cumella, Muriel; Alarcón Jordán, Marta; Alcaraz Sendra, Olga; Ametller Congost, Lluís; Bruna Escuer, Pere; Camps Anaya, Germinal; Carmona Mejías, Ángeles; Claverol Aguas, Mercè; Crespo Artiaga, Daniel; Pablo Ribas, Joan de; Barrio Casado, María del; Valle Mendoza, Luis Javier del; Encinas Bachiller, Andrés Marcos; Farran Marsà, Adriana; Florido Pérez, Antonio; Gámez López, Antonio; García Senz, Domingo; Gibert Agulló, Oriol; Ikhouane, Fayçal; Jiménez Jiménez, María José; José Pont, Jordi; Linares Alegret, Manuel; Lloveras Muntané, Pol Marcel; López López, José; Macovez, Roberto; Mas Blesa, Albert; Mitjana Riera, Margarida; Muñoz Romero, José; Pardo Soto, Luis Carlos; Periago Oliver, M. Cristina; Pineda Soler, Eloi; Pradell Cara, Trinitat; Ruiz Ordóñez, Magda; Sala Cladellas, Glòria; Soler Turu, Lluís; Tamarit Mur, José Luis; Vendrell Villafruela, Xavier; Zanuy Gomara, David (Universitat Politècnica de Catalunya. Institut de Ciències de l'Educació, 2022-05)
      Article
      Open Access
      Aquest article presenta el desenvolupament i primers resultats d'ús d'un conjunt de cursos virtuals que pretenen proporcionar uns coneixements inicials bàsics de Matemàtiques, Física i !ímica als estudiants que accedeixen ...
    • 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)
      Article
      Restricted access - publisher's policy
      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)
      Article
      Restricted access - publisher's policy
    • Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation 

      Gebbia, Jonathan Fernando; Henao Aristizabal, Andrés; Negrier, Philippe; Aguilà Aviles, David; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (Royal Society of Chemistry (RSC), 2023-11-06)
      Article
      Open Access
      Plastic phases are constituted by molecules whose centers of mass form a long range ordered crystalline lattice, but rotate in a more or less constrained way. Pentachloronitrobenzene (PCNB) is a quasi-planar hexa-substituted ...
    • 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)
      Article
      Restricted access - publisher's policy
      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)
      Article
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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)
      Article
      Open Access
      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 features in halomethane crystals 

      Moratalla Martín, Manuel Eduardo; Gebbia, Jonathan Fernando; Ramos Ruiz, Miguel Angel; Pardo Soto, Luis Carlos; Tamarit Mur, José Luis (American Physical Society (APS), 2019-01-02)
      Article
      Open Access
      Both structural glasses and disordered crystals are known to exhibit anomalous thermal, vibrational, and acoustic properties at low temperatures or low energies, what is still a matter of lively debate. To shed light on ...
    • 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)
      Article
      Open Access
      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 ...
    • Exploring the rubber sheet spacetime analogy by studying ball movement in a bent trampoline 

      Batlle Franch, Pau; Teixidó Bonfill, Adam; Llobera, Joan; Medrano, Isabel; Pardo Soto, Luis Carlos (2019-06-21)
      Article
      Open Access
      Fisidabo is an educational project aimed at promoting critical thinking among students. Under the framework of this project, and motivated by the ubiquitous qualitative analogy between spacetime warping by massive objects ...
    • FISIDABO Project: bringing science to TIBIDABO amusement park 

      Pardo Soto, Luis Carlos; Paz Martínez, Artur (2023)
      Conference report
      Open Access
      An amusement park is a giant physics laboratory where Newton laws come to live in a very intense way. Taking advantage of this fact we have developed an educative project in Barcelona¿s amusement park TIBIDABO to bring ...
    • 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)
      Article
      Open Access
      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)
      Article
      Restricted access - publisher's policy
      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. ...