A tale of two foulants: the coupling of organic fouling and mineral scaling in membrane desalination
Membrane desalination that enables the harvesting of purified water from unconventional
sources such as seawater, brackish groundwater, and wastewater has become …
sources such as seawater, brackish groundwater, and wastewater has become …
The hydrophobic effects: Our current understanding
Q Sun - Molecules, 2022 - mdpi.com
Hydrophobic interactions are involved in and believed to be the fundamental driving force of
many chemical and biological phenomena in aqueous environments. This review focuses …
many chemical and biological phenomena in aqueous environments. This review focuses …
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
In this work, an extension of the Madrid-2019 force field is presented. We have added the
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …
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 …
Phase transformation mechanism of amorphous calcium phosphate to hydroxyapatite investigated by liquid-cell transmission electron microscopy
Crystallization via phase transformation of a metastable precursor is a ubiquitous and
effective strategy used by living systems to direct the growth of crystalline nanomaterials with …
effective strategy used by living systems to direct the growth of crystalline nanomaterials with …
Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl (aq) on graphite
Graphite and related sp2 carbons are ubiquitous electrode materials with particular promise
for use in eg, energy storage and desalination devices, but very little is known about the …
for use in eg, energy storage and desalination devices, but very little is known about the …
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 …
[HTML][HTML] The seven deadly sins: When computing crystal nucleation rates, the devil is in the details
The formation of crystals has proven to be one of the most challenging phase
transformations to quantitatively model—let alone to actually understand—be it by means of …
transformations to quantitatively model—let alone to actually understand—be it by means of …
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 …
Nonclassical nucleation pathways in stacking-disordered crystals
The nucleation of crystals from liquid melt is often characterized by a competition between
different crystalline structures or polymorphs and can result in nuclei with heterogeneous …
different crystalline structures or polymorphs and can result in nuclei with heterogeneous …