Related papers: Water at negative pressure: Nuclear quantum effect…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
We review the available experimental information on the thermodynamic properties of supercooled ordinary and heavy water and demonstrate the possibility of modeling these thermodynamic properties on a theoretical basis. We show that by…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
Water is the most familiar liquid, and arguably the most complex. Anomalies of supercooled water have been measured during decades, and competing interpretations proposed. Yet, a decisive experiment remains elusive, because of unavoidable…
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
Nuclear quantum effects lead to an anomalous shift of the volume of hexagonal ice; heavy ice has a larger volume than light ice. This anomaly in ice increases with temperature and persists in liquid water up to the boiling point. We study…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
This study presents the first direct and quantitative measurements of the nuclear momentum distribution anisotropy and the quantum kinetic energy tensor in stable and metastable (supercooled) water near its triple point using Deep Inelastic…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Self consistent quantum approaches are used to study the instabilities of finite nuclear systems. The frequencies of multipole density fluctuations are determined as a function of dilution and temperature, for several isotopes. The spinodal…
The stability of water against cavitation under negative pressures is a phenomenon known for considerable discrepancies between theoretical predictions and experimental observations. Using a combination of molecular dynamics simulations and…
We study here the equation of state of symmetric nuclear matter at finite temperatures using a modified SU(2) Chiral Sigma model. The effect of temperature on effective mass, pressure, entropy and binding energy is discussed. The liquid-gas…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…