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The phase diagrams of water and ammonia were determined by constant pressure ab initio molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 to 7000 kelvin) of relevance for the middle ice layers of the giant planets Neptune and Uranus. Along the planetary isentrope water and ammonia behave as fully dissociated ionic,(More)
Suppose you look at today's stock prices and bet on the value of the first digit. One could guess that a fair bet should correspond to the frequency of 1/9 = 11.11% for each digit from 1 to 9. This is by no means the case, and one can easily observe a strong prevalence of the small values over the large ones. The first three integers 1,2 and 3 alone have(More)
Probing the lowest energy configuration of a complex system by quantum annealing was recently found to be more effective than its classical, thermal counterpart. By comparing classical and quantum Monte Carlo annealing protocols on the two-dimensional random Ising model (a prototype spin glass), we confirm the superiority of quantum annealing relative to(More)
Surface roughness has a huge impact on many important phenomena. The most important property of rough surfaces is the surface roughness power spectrum C(q). We present surface roughness power spectra of many surfaces of practical importance, obtained from the surface height profile measured using optical methods and the atomic force microscope. We show how(More)
The friction between concentric carbon nanotubes sliding one inside the other has been widely studied and simulated, but not so far using external force as the driving variable. Our molecular dynamics (MD) simulations show that as the pulling force grows, the sliding velocity increases by jumps and plateaus rather than continuously as expected. Dramatic(More)
of dissociated molecules (and thus of the protonic carriers) increase exponentially across the molecular-ionic cross-over. In the ionic regime all the protons contribute equally to the conductivity, and a further increase in pressure increases the proton mobility without changing the number of carriers. Moving deeper into the planet, the ice core boundary(More)
Constant-pressure, first-principles molecular dynamic simulations were used to investigate the behavior of methane at high pressure and temperature. Contrary to the current interpretation of shock-wave experiments, the simulations suggest that, below 100 gigapascals, methane dissociates into a mixture of hydrocarbons, and it separates into hydrogen and(More)
High-temperature superconductivity in doped Mott insulators such as the cuprates contradicts the conventional wisdom that electron repulsion is detrimental to superconductivity. Because doped fullerene conductors are also strongly correlated, the recent discovery of high-critical-temperature, presumably s-wave, superconductivity in C60 field effect devices(More)
Sliding parts in nanosystems such as nanoelectromechanical systems and nanomotors increasingly involve large speeds, and rotations as well as translations of the moving surfaces; yet, the physics of high-speed nanoscale friction is so far unexplored. Here, by simulating the motion of drifting and of kicked Au clusters on graphite--a workhorse system of(More)
Understanding the structural transformations of solid CO(2) from a molecular solid characterized by weak intermolecular bonding to a 3-dimensional network solid at high pressure has challenged researchers for the past decade. We employ the recently developed metadynamics method combined with ab initio calculations to provide fundamental insight into recent(More)