Dr. Carles Triguero
Post-Doctoral Research Fellow
+44 (0) 28 9097 6117
Atomistic Simulation Centre
School of Mathematics
Queen's University Belfast
Belfast BT7 1NN
Degrees, Awards and Honours
Most Recent Publications
- Origin of scale-free intermittency in structural first-order phase transitions, Physical Review B, 2016, 94, No. 14, pp. 144102
doi: 10.1103/PhysRevB.94.144102 Abstract Full Text
A salient feature of cyclically driven first-order phase transformations in crystals is their scale-free avalanche dynamics. This behavior has been linked to the presence of a classical critical point but the mechanism leading to criticality without extrinsic tuning remains unexplained. Here we show that the source of scaling in such systems is an annealed disorder associated with transformation-induced slip which coevolves with the phase transformation, thus ensuring the crossing of a critical manifold. Our conclusions are based on a model where annealed disorder emerges in the form of a random field induced by the phase transition. Such a disorder exhibits supertransient chaotic behavior under thermal loading, obeys a heavy-tailed distribution, and exhibits long-range spatial correlations. We show that the universality class is affected by the long-range character of elastic interactions. In contrast, it is not influenced by the heavy-tailed distribution and spatial correlations of disorder.
- Understanding Adsorption-Induced Structural Transitions in Metal-Organic Frameworks: From the Unit Cell to the Crystalhttp://dx.doi.org/10.1103/PhysRevB.94.144102, The Journal of Chemical Physics, 2012, 137, No. 18, pp. 184702
doi: 10.1063/1.4765369 Abstract
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bi-stable metal-organic frameworks such as MIL-53. We present a multiscale physical mechanism of the dynamics of breathing transitions. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transformations on the crystal level occur via layer-by-layer shear. We construct a simple Hamiltonian that describes the physics of host-host and host-guest interactions on the level of unit cells and reduces to one effective dimension due to the long-range elastic cell-cell interactions. We then use this Hamiltonian in Monte Carlo simulations of adsorption-desorption cycles to study how the behavior of unit cells is linked to the transition mechanism at the crystal level through three key physical parameters: the transition energy barrier, the cell-cell elastic coupling, and the system size.
- Structural Transitions in MIL-53 (Cr): View from Outside and Insidehttp://dx.doi.org/10.1063/1.4765369, Langmuir, 2011, 27, No. 8, pp. 4734
doi: 10.1021/la200094x Abstract
A brief summary of my recent research.