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(static equilibrium)
2,995 results
  • Microscopic reweighting for nonequilibrium steady-state dynamics. [Journal Article]
    Phys Rev E 2019; 100(6-1):060103Bause M, Wittenstein T, … Bereau T
  • Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic relations. We extend these ideas to nonequilibrium steady states by relying on a maximum path entropy formalism subject to physical constraints. Stochastic the…
  • Computation of the dynamic critical exponent of the three-dimensional Heisenberg model. [Journal Article]
    Phys Rev E 2019; 100(6-1):062117Astillero A, Ruiz-Lorenzo JJ
  • Working in and out of equilibrium and using state-of-the-art techniques we have computed the dynamic critical exponent of the three-dimensional Heisenberg model. By computing the integrated autocorrelation time at equilibrium, for lattice sizes L≤64, we have obtained z=2.033(5). In the out-of-equilibrium regime we have run very large lattices (L≤250) obtaining z=2.04(2) from the growth of the cor…
  • CO2 reactivity with Mg2NiH4 synthesized by in situ monitoring of mechanical milling. [Journal Article]
    Phys Chem Chem Phys 2020Grasso ML, Puszkiel J, … Pistidda C
  • CO2 capture and conversion are a key research field for the transition towards an economy only based on renewable energy sources. In this regard, hydride materials are a potential option for CO2 methanation since they can provide hydrogen and act as a catalytic species. In this work, Mg2NiH4 complex hydride is synthesized by in situ monitoring of mechanical milling under a hydrogen atmosphere fro…
  • Magnetization dynamics of weakly interacting sub-100 nm square artificial spin ices. [Journal Article]
    Sci Rep 2019; 9(1):19967Porro JM, Morley SA, … Langridge S
  • Artificial Spin Ice (ASI), consisting of a two dimensional array of nanoscale magnetic elements, provides a fascinating opportunity to observe the physics of out-of-equilibrium systems. Initial studies concentrated on the static, frozen state, whilst more recent studies have accessed the out-of-equilibrium dynamic, fluctuating state. This opens up exciting possibilities such as the observation of…
  • Descriptors for Electron and Hole Charge Carriers in Metal Oxides. [Journal Article]
    J Phys Chem Lett 2020; 11(2):438-444Davies DW, Savory CN, … Walsh A
  • Metal oxides can act as insulators, semiconductors, or metals depending on their chemical composition and crystal structure. Metal oxide semiconductors, which support equilibrium populations of electron and hole charge carriers, have widespread applications including batteries, solar cells, and display technologies. It is often difficult to predict in advance whether these materials will exhibit …
  • [Ammonium Adsorption Characteristics in Aqueous Solution by Titanate Nanotubes]. [Journal Article]
    Huan Jing Ke Xue 2019; 40(7):3135-3145Zhang Z, Feng CS, … Wang YP
  • Titanate nanotubes (TNTs) were synthesized via a hydrothermal method using P25 and NaOH as the raw materials. The composition and morphology of the nanotubes were characterized by X-ray diffraction and transmission electron microscopy. The adsorption characteristics and the rules of ammonium in aqueous solutions were tested in the static system. The results showed that when the alkali concentrati…
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