Related papers: Ab initio Simulations of Superionic H2O, H2O2, and…

It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…

We analyze hierarchical structure formation based on scale-free initial conditions in an Einstein-de Sitter universe, including a baryonic component. We present three independent, smoothed particle hydrodynamics (SPH) simulations, performed…

The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…

We develop a 1+1 dimensional hydrodynamical model for central heavy-ion collisions at ultrarelativistic energies. Deviations from Bjorken's scaling are taken into account by implementing finite-size profiles for the initial energy density.…

Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…

Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…

There are two main methods of calculating the thermodynamic properties of water and solutes: mass action (including the Helgeson-Kirkham-Flowers (HKF) equations of state and model) and Gibbs free energy minimization (e.g. Leal et al.,…

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…

An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…

Weck et al. (1) report on the existence and stability fields of two superionic (SI) phases of H2O ice at high P-T (P-T) conditions, which has been a topic of static and dynamic experiments and theoretical calculations (see Ref. (2) and…

Based on a hydrodynamical model, we compare 130 GeV/$A$ Au+Au collisions at RHIC and 17 GeV/$A$ Pb+Pb collisions at SPS. The model well reproduces the single-particle distributions of both RHIC and SPS. The numerical solution indicates that…

We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…

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…

We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…

The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…

We have investigated the pressure effect on the newly discovered samarium doped La1-xSmxO0.5F0.5BiS2 superconductors. More than threefold increase in Tc (10.3 K) is observed with external pressure (at ~1.74 GPa at a rate of 4.08 K/GPa)) for…

We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…

Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) model. At…

Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…

We report the appearance of superconductivity under hydrostatic pressure (0.35 to 2.5GPa) in Sr0.5RE0.5FBiS2 with RE = Ce, Nd, Pr and Sm. The studied compounds, synthesized by solid state reaction route, are crystallized in tetragonal…