Related papers: Ab initio simulation of the first-order proton-ord…
In this paper, Hamiltonian and energy preserving reduced-order models are developed for the rotating thermal shallow water equation (RTSWE) in the non-canonical Hamiltonian form with the state-dependent Poisson matrix. The high fidelity…
Dry active matter in an anisotropic medium is of experimental relevance, and the interplay between anisotropy and the dynamics of the active matter remains under-explored. Here, we derive the hydrodynamic equations of a generic dry polar…
Dielectric spectra (10^4-10^11 Hz) of water and ice at 0 {\deg}C are considered in terms of proton conductivity and compared to each other. In this picture, the Debye relaxations, centered at 1/{\tau}_W ~ 20 GHz (in water) and 1/{\tau}_I ~…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
Multi-dimensional direct numerical simulation (DNS) of the Schr\"odinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices,…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
The origin of the non commutativity of the limits $t \to \infty$ and $N \to \infty$ in the dynamics of first order transitions is investigated. In the large-N model, i.e. $N \to \infty$ taken first, the low temperature phase is…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte-Carlo simulations. The model allows for each water molecule to be in one of three states: oxygen lone pairs pointing leftward,…
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques…
As temperature drops, molecular systems may undergo spontaneous ordering, moving from random behavior to orderly structure. This research demonstrates a direct analogy between this type of thermodynamic ordering in molecular systems and the…
Phase separation in a complex fluid with lamellar order has been studied in the case of cold thermal fronts propagating diffusively from external walls. The velocity hydrodynamic modes are taken into account by coupling the…
The dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H-bonds between water molecules. Based on ab initio molecular dynamics simulations and a…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
Multicanonical ensemble simulations for the simulation of first-order phase transitions suffer from exponential slowing down. Monte Carlo autocorrelation times diverge exponentially with free energy barriers $\Delta F$, which in $L^d$ boxes…
We study the S>1 nearest-neighbor Heisenberg model with a ferromagnetic interaction J and a large non-collinear <111> easy-axis anisotropy D on a pyrochlore lattice. For a finite D>>|J|, the low-energy physics is described by a < 111 >…
The nuclear-spin chemistry of interstellar water is investigated using the University of Grenoble Alpes Astrochemical Network (UGAN). This network includes reactions involving the different nuclear-spin states of the hydrides of carbon,…
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…
Machine learning algorithms thrive on large data sets of good quality. Here we show that they can also excel in a typical research setting with little data of limited quality, through an interplay of insights coming from machine, and human…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…