Related papers: Ab initio simulation of the first-order proton-ord…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…
Motivated by recent neutron scattering experiments, we study the ordering of spins in the iron-based superconductors La(O_{1-x}F_x)FeAs, assuming them in proximity to a Mott insulator in the phase diagram. The ground state of the parent…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
The dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a higher-temperature body-centered-cubic, orientationally…
Water is abundant in natural environments but the form it resides in planetary interiors remains uncertain. We report combined synchrotron X-ray diffraction and optical spectroscopy measurements of H2O in the laser-heated diamond anvil cell…
The (3+1)-dimensional ideal hydrodynamics is used to simulate collisions of gold nuclei with bombarding energies from 1 to 160 GeV per nucleon. The initial state is represented by two cold Lorentz-boosted nuclei. Two equations of state:…
We address the possibility of realizing Bose-Einstein condensation as a first-order phase transition by admixture of particles of different species. To this aim we perform a comprehensive analysis of phase diagrams of two-component mixtures…
A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order parameter field variables that are shown to evolve slowly via Newton's…
The Herschel Space Observatory's recent detections of water vapor in the cold, dense cloud L1544 allow a direct comparison between observations and chemical models for oxygen species in conditions just before star formation. We explain a…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
The liquid-vapour phase transition near a weakly attractive surface is studied by simulations of the coexistence curves of water in hydrophobic pores. There is a pronounced gradual density depletion of the liquid phase near the surface…
We consider non-equilibrium phenomena in a very simple model that displays a zero-temperature first-order phase transition. The quantum Ising model with a four-spin exchange is adopted as a general representative of first-order quantum…
We present neutron diffraction analysis of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ over a wide temperature (10 to 300 K) and compositional ($0.11 \leq x \leq 0.79$) range, including the normal state, the magnetically ordered state, and the…
We study the thermodynamics of asymmetric nuclear matter using a mean field approximation with a Skyrme effective interaction, in order to establish its phase diagram and more particularly the influence of isospin on the order of the…
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary interiors and energy applications. Recently,…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
Two-dimensionally nanoconfined water between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining…