L'objectiu general de les activitats investigadores del Grup és l'estudi de les propietats microscòpiques de líquids i sòlids mitjançant la simulació per ordinador. Aquesta metodologia permet aprofundir en la comprensió dels fonaments de les propietats de la matèria al nivell atòmic. Utilitzem la dinàmica molecular i tècniques de Montecarlo. Les línies de treball actualment en curs es poden agrupar de la manera següent: Dissolucions iòniques: efectes del dissolvent sobre les interaccions entre ions i en els processos de bescanvi iònic. Dinàmica de solvatació. Electròlits, biomolècules en dissolució. Líquids iònics: sals foses. Factors d'estructura. Propietats de transport no electrònic. Influència de la polaritzabilitat induïda dels ions. Líquids moleculars: aigua, alcohols, amides... Influència dels ponts d'hidrogen en l'estructura i les propietats dinàmiques. Polímers. Aigua i alcohols en condicions extremes. Aigua confinada. Compostos organoclorats en fase líquida. Simulació semiquàntica de líquids moleculars. Líquids quàntics: estudi de líquids, gasos i sòlids quàntics a molt baixa temperatura mitjançant mètodes de Montecarlo quàntics. Hidrogen, heli i gasos alcalins en estat condensat de Bose-Einstein. Sistemes homogenis (en tres o menys dimensions) i sistemes inhomogenis (capes, gotes).

Pàgina web del grup de recerca

Recent Submissions

  • Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures 

    Szewczyk, Daria; Gebbia, Jonathan Fernando; Jezowski, Andrzej; Krivchikov, Alexander; Guidi, T.; Cazorla Silva, Claudio; Tamarit Mur, José Luis (Nature, 2021-09-20)
    Article
    Open Access
    Disorder–disorder phase transitions are rare in nature. Here, we present a comprehensive low-temperature experimental and theoretical study of the heat capacity and vibrational density of states of 1-fluoro-adamantane ...
  • Dilute quantum liquid in a K-Rb Bose mixture 

    Cikojevic, Viktor; Poli, E.; Ancilotto, F.; Vranješ Markic, Leandra; Boronat Medico, Jordi (American Physical Society (APS), 2021-09-24)
    Article
    Open Access
    A quantum liquid in a heterogeneous mixture of 41K and 87Rb atoms is studied using the diffusion Monte Carlo method and density-functional theory. The perturbative Lee-Huang-Yang term for a heterogeneous mixture is verified ...
  • Colossal barocaloric effects in the complex hydride Li 2 B 12 H 12 

    Sau, Kartik; Ikeshoji, Tamio; Takagi, Shigeyuki; Orimo, Shin-ichi; Errandonea Ponce, Daniel; Chu, Dewei; Cazorla Silva, Claudio (Nature, 2021-06-07)
    Article
    Open Access
    Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling exploits the ...
  • Ab initio description of oxygen vacancies in epitaxially strained SrTiO 3 at finite temperatures 

    Zhou, Zizhen; Chu, Dewei; Cazorla Silva, Claudio (Nature, 2021-06-01)
    Article
    Open Access
    Epitaxially grown SrTiO3 (STO) thin films are material enablers for a number of critical energy-conversion and information-storage technologies like electrochemical electrode coatings, solid oxide fuel cells and random ...
  • 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 ...
  • Structure of benzothiadiazine at zwitterionic phospholipid cell membranes 

    Hu, Zheyao; Martí Rabassa, Jordi; Lu, Huixia (American Institute of Physics (AIP), 2021-10-15)
    Article
    Open Access
    The use of drugs derived from benzothiadiazine, which is a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension (treated with diuretics such as bendroflumethiazide ...
  • Polaron interactions and bipolarons in one-dimensional Bose bases in the strong coupling regime 

    Astrakharchik, Grigori (American Institute of Physics (AIP), 2021-09-03)
    Article
    Open Access
    Bose polarons, quasiparticles composed of mobile impurities surrounded by cold Bose gas, can experience strong interactions mediated by the many-body environment and form bipolaron bound states. Here we present a detailed ...
  • Influence of individual nodes for continuous-time susceptible-infected-susceptible dynamics on synthetic and real-world networks 

    De Bellis, Alfredo; Pastor Satorras, Romualdo; Castellano, Claudio (American Institute of Physics (AIP), 2021-07-01)
    Article
    Open Access
    In the study of epidemic dynamics a fundamental question is whether a pathogen initially affecting only one individual will give rise to a limited outbreak or to a widespread pandemic. The answer to this question crucially ...
  • Quantum phase transition of a two-dimensional quadrupolar system 

    Astrakharchik, Grigori; Kurbakov, I. L.; Lozovik, Yu. E. (American Physical Society (APS), 2021-04-01)
    Article
    Open Access
    Ensembles with long-range interactions between particles are promising for revealing strong quantum collective effects and many-body phenomena. Here we study the ground-state phase diagram of a two-dimensional Bose system ...
  • Estimation of the condensate fraction from the static structure factor 

    Lozovik, Yu. E.; Kurbakov, I. L.; Astrakharchik, Grigori; Boronat Medico, Jordi (American Physical Society (APS), 2021-03-16)
    Article
    Open Access
    We present an analytical method to estimate the condensate fraction n0/n in strongly correlated systems for which the zero-temperature static structure factor S(p) is known. The advantage of the proposed method is that it ...
  • Finite-range effects in the two-dimensional repulsive Fermi polaron 

    Bombín Escudero, Raul; Cikojevic, Viktor; Sánchez Baena, Juan; Boronat Medico, Jordi (American Physical Society, 2021-04-01)
    Article
    Open Access
    We study the repulsive Fermi polaron in a two-component, two-dimensional system of fermionic atoms inspired by the results of a recent experiment with 173Yb atoms [N. Darkwah Oppong et al., Phys. Rev. Lett. 122, 193604 ...
  • Dark-soliton-induced anomaly in the thermodynamic behavior of a one-dimensional Bose gas [Dataset] 

    Rosi, Giulia de; Rota, Riccardo; Astrakharchik, Grigori; Boronat Medico, Jordi (Universitat Politècnica de Catalunya, 2021-10-05)
    Dataset
    Open Access

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