Related papers: Hexagonal ice density dependence on inter atomic d…
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In spite of numerous studies appeared over decades, a…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
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…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
The fundamental properties of ice have always attracted a lot of interest due to omnipresence of ice in many different natural contexts. Since cubic ice recently become experimentally accessible from a low-density gas hydrate precursor [1,…
It has been known since the pioneering work of Bernal, Fowler and Pauling that common, hexagonal (Ih) water ice is the archetype of a frustrated material : a proton-bonded network in which protons satisfy strong local constraints - the "ice…
The prevalence of heterogeneous nucleation in nature was explained qualitatively by the classical theory for heterogeneous nucleation established over more than 60 years ago, but the quantitative validity and the key conclusions of the…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular…
The properties of inhomogeneous neutron matter are crucial to the physics of neutron-rich nuclei and the crust of neutron stars. Advances in computational techniques now allow us to accurately determine the binding energies and densities of…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
The structure and properties of water or ice are of great interest to researchers due to their importance in the biological, cryopreservation and environmental fields. Hexagonal ice (Ih) is a common ice phase in nature and has been…
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…