Superhydrophobic materials used for anti-icing Theory, application, and development
H He, Z Guo - Iscience, 2021 - cell.com
The accumulation of ice will reduce the performance of the base material and lead to all
kinds of damage, even a threat to people's life safety. Recent increasing studies suggest that …
kinds of damage, even a threat to people's life safety. Recent increasing studies suggest that …
Recent advances in describing and driving crystal nucleation using machine learning and artificial intelligence
With the advent of faster computer processors and especially graphics processing units
(GPUs) over the last few decades, the use of data-intensive machine learning (ML) and …
(GPUs) over the last few decades, the use of data-intensive machine learning (ML) and …
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 …
Unified approach to enhanced sampling
The sampling problem lies at the heart of atomistic simulations and over the years many
different enhanced sampling methods have been suggested toward its solution. These …
different enhanced sampling methods have been suggested toward its solution. These …
Driving and characterizing nucleation of urea and glycine polymorphs in water
Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …
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 …
Anisotropic Collective Variables with Machine Learning Potential for Ab Initio Crystallization of Complex Ceramics
Enhanced sampling molecular dynamics (MD) simulations have been extensively used in
the phase transition study of simple crystalline materials, such as aluminum, silica, and ice …
the phase transition study of simple crystalline materials, such as aluminum, silica, and ice …
Temperature-dependent kinetic pathways of heterogeneous ice nucleation competing between classical and non-classical nucleation
Ice nucleation on the surface plays a vital role in diverse areas, ranging from physics and
cryobiology to atmospheric science. Compared to ice nucleation in the bulk, the water …
cryobiology to atmospheric science. Compared to ice nucleation in the bulk, the water …
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
In this work, we shall estimate via computer simulations the homogeneous nucleation rate
for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model …
for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model …