Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges
AR Finney, M Salvalaglio - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …
factors, such as environmental conditions, composition, and external fields, can influence its …
[HTML][HTML] Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions
AZ Panagiotopoulos - The Journal of Chemical Physics, 2020 - pubs.aip.org
This article reviews recent molecular simulation studies of “collective” properties of aqueous
electrolyte solutions, specifically free energies and activity coefficients, solubilities …
electrolyte solutions, specifically free energies and activity coefficients, solubilities …
[HTML][HTML] 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 …
Role of stacking disorder in ice nucleation
The freezing of water affects the processes that determine Earth's climate. Therefore,
accurate weather and climate forecasts hinge on good predictions of ice nucleation rates …
accurate weather and climate forecasts hinge on good predictions of ice nucleation rates …
Current state and future perspectives of printable organic and perovskite solar cells
Photovoltaic technology presents a sustainable solution to address the escalating global
energy consumption and a reliable strategy for achieving net‐zero carbon emissions by …
energy consumption and a reliable strategy for achieving net‐zero carbon emissions by …
Ice nucleation efficiency of hydroxylated organic surfaces is controlled by their structural fluctuations and mismatch to ice
Heterogeneous nucleation of ice induced by organic materials is of fundamental importance
for climate, biology, and industry. Among organic ice-nucleating surfaces, monolayers of …
for climate, biology, and industry. Among organic ice-nucleating surfaces, monolayers of …
Solubility of methane in water: Some useful results for hydrate nucleation
In this paper, the solubility of methane in water along the 400 bar isobar is determined by
computer simulations using the TIP4P/Ice force field for water and a simple LJ model for …
computer simulations using the TIP4P/Ice force field for water and a simple LJ model for …
[HTML][HTML] Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Salt aqueous solutions are relevant in many fields, ranging from biological systems to
seawater. Thus, the availability of a force-field that is able to reproduce the thermodynamic …
seawater. Thus, the availability of a force-field that is able to reproduce the thermodynamic …
Double-Shock Compression Pathways from Diamond to BC8 Carbon
Carbon is one of the most important elements for both industrial applications and
fundamental research, including life, physics, chemistry, materials, and even planetary …
fundamental research, including life, physics, chemistry, materials, and even planetary …
[HTML][HTML] A physically constrained classical description of the homogeneous nucleation of ice in water
Liquid water can persist in a supercooled state to below 238 K in the Earth's atmosphere, a
temperature range where homogeneous nucleation becomes increasingly probable …
temperature range where homogeneous nucleation becomes increasingly probable …