Related papers: Ab initio simulation of the first-order proton-ord…
We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
Several experimental and theoretical studies report instances of concerted or correlated multiple proton tunneling in solid phases of water. Here, we construct a pseudo-spin model for the quantum motion of protons in a hexameric H$_2$O ring…
The propensity of water to remain in a metastable liquid state at temperatures below its equilibrium melting point holds significant potential for cryopreserving biological material such as tissues and organs. The benefits conferred are a…
We study the low-temperature properties of the classical three-dimensional compass or $t_{2g}$ orbital model on simple-cubic lattices by means of comprehensive large-scale Monte Carlo simulations. Our numerical results give evidence for a…
We investigate water and deuterated water chemistry in turbulent protoplanetary disks. Chemical rate equations are solved with the diffusion term, mimicking turbulent mixing in vertical direction. Water near the midplane is transported to…
Whereas direct numerical simulation (DNS) have reached a high level of description in the field of atomization processes, they are not yet able to cope with industrial needs since they lack resolution and are too costly. Predictive…
We study first and second order theories of relativistic diffusion coupled to hydrodynamics under the approximation, valid at mid-rapidity in the RHIC and LHC, that conserved number densities are much smaller than the entropy density. We…
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself in a large variety of physical manifestations,…
Water exhibits rich polymorphism, where more than 20 crystalline phases have been experimentally reported. Five of them are metastable and form at low temperatures by either heating amorphous ice or degassing clathrate hydrates. However,…
We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
Ice I has three forms depending on the stacking arrangements of its layers: hexagonal ice Ih, cubic ice Ic, and stacking disordered ice Isd. Below ~60 K, amorphous water becomes metastable, and the formation of any form of ice I is often…
The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…
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…
Within the lowest-order Born approximation, we present an exact calculation of the time dynamics of the spin-boson model in the ohmic regime. We observe non-Markovian effects at zero temperature that scale with the system-bath coupling…
$\delta$-AlOOH ($\delta$) is a high-pressure hydrous phase that participates in the deep geological water cycle. At 0 GPa, $\delta$ has asymmetric hydrogen bonds (H-bonds). Under pressure, it exhibits H-bond disordering, tunneling, and…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
Ordinary ice has a proton-disordered phase which is kinetically metastable, unable to reach, spontaneously, the ferroelectric (FE) ground state at low temperature where a residual Pauling entropy persists. Upon light doping with KOH at low…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…