Related papers: Ab initio simulation of the first-order proton-ord…
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquids display structural fluctuations on femto- to picosecond…
Inspired by the stable bilayer water ice grown in the laboratory (Nature 577, 60, 2020), we propose a model representing water ice as a two-layer six-vertex model. Using the loop update Monte Carlo method, we unveil meaningful findings.…
By applying effective medium-style calculations to random spring networks, we demonstrate that internal stresses fundamentally alter the nature of the rigidity transition in disordered materials, changing it from continuous to first-order…
Controlling matter to simultaneously support multiple coupled properties is of fundamental and technological importance. For example, the simultaneous presence of magnetic and ferroelectric orders in multiferroic materials leads to enhanced…
Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be…
The classical nucleation equation, applied to two liquids, is completed by an additional enthalpy for solid supercluster formation governing the liquid and glass transformations. This model, successfully applied to d-mannitol, triphenyl…
The selection of stacking order in a broad range of close-packed polymorphic materials remains a challenging enigma. Using in situ cryogenic transmission electron microscopy, we uncover the atomistic mechanisms governing the vapour…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
We report measurements of the non-resonant inelastic x-ray scattering (NRIXS) from the O 1s orbitals in ice Ih, and also report calculations of the corresponding spectra for ice Ih and several other phases of water ice. We find that the…
We study first-order electroweak phase transitions nonperturbatively, assuming any particles beyond the Standard Model are sufficiently heavy to be integrated out at the phase transition. Utilising high temperature dimensional reduction, we…
The symmetry-breaking first-order phase transition between superfluid phases $^3$He-A and $^3$He-B can be triggered extrinsically by ionising radiation or heterogeneous nucleation arising from the details of the sample cell construction.…
Phase transitions between different states of matter can profoundly modify the order in physical systems, with the emergence of ferromagnetic or topological order constituting important examples. Correlations allow to quantify the degree of…
We study the competing order and chaos in a first-order quantum phase transition with a high barrier. The boson model Hamiltonian employed, interpolates between its U(5) (spherical) and SU(3) (deformed) limits. A classical analysis reveals…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
Continuous quantum phase transitions are widely assumed and frequently observed in various systems of quantum particles or spins. Their characteristic trait involves scaling laws governing a second-order, gradual suppression of the order…
We implement a new and accurate numerical entropic scheme to investigate the first-order transition features of the triangular Ising model with nearest-neighbor ($J_{nn}$) and next-nearest-neighbor ($J_{nnn}$) antiferromagnetic interactions…
Recently there has been tremendous increase in the number of identified extra-solar planetary systems. Our understanding of their formation is tied to exoplanet internal structure models, which rely upon equations of state of light elements…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…