Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …
an important role in areas such as climate change and the production of drugs. As the early …
Water: A tale of two liquids
Water is the most abundant liquid on earth and also the substance with the largest number
of anomalies in its properties. It is a prerequisite for life and as such a most important subject …
of anomalies in its properties. It is a prerequisite for life and as such a most important subject …
Realistic phase diagram of water from “first principles” data-driven quantum simulations
Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
Ab initio thermodynamics of liquid and solid water
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 …
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
Ab initio phase diagram and nucleation of gallium
Elemental gallium possesses several intriguing properties, such as a low melting point, a
density anomaly and an electronic structure in which covalent and metallic features coexist …
density anomaly and an electronic structure in which covalent and metallic features coexist …
Homogeneous ice nucleation in an ab initio machine-learning model of water
Molecular simulations have provided valuable insight into the microscopic mechanisms
underlying homogeneous ice nucleation. While empirical models have been used …
underlying homogeneous ice nucleation. While empirical models have been used …
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
Direct calculation of ice homogeneous nucleation rate for a molecular model of water
A Haji-Akbari, PG Debenedetti - Proceedings of the …, 2015 - National Acad Sciences
Ice formation is ubiquitous in nature, with important consequences in a variety of
environments, including biological cells, soil, aircraft, transportation infrastructure, and …
environments, including biological cells, soil, aircraft, transportation infrastructure, and …
Seeding approach to crystal nucleation
We present a study of homogeneous crystal nucleation from metastable fluids via the
seeding technique for four different systems: mW water, Tosi-Fumi NaCl, Lennard-Jones …
seeding technique for four different systems: mW water, Tosi-Fumi NaCl, Lennard-Jones …
Phase equilibrium of water with hexagonal and cubic ice using the scan functional
PM Piaggi, AZ Panagiotopoulos… - Journal of Chemical …, 2021 - ACS Publications
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 …
physicochemical phenomena with ab initio accuracy. Here, we use one such model as well …