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 …
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 …
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 …
In situ optical spectroscopy of crystallization: One crystal nucleation at a time
O Urquidi, J Brazard, N LeMessurier… - Proceedings of the …, 2022 - National Acad Sciences
While crystallization is a ubiquitous and an important process, the microscopic picture of
crystal nucleation is yet to be established. Recent studies suggest that the nucleation …
crystal nucleation is yet to be established. Recent studies suggest that the nucleation …
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] A generalized deep learning approach for local structure identification in molecular simulations
RS DeFever, C Targonski, SW Hall, MC Smith… - Chemical …, 2019 - pubs.rsc.org
Identifying local structure in molecular simulations is of utmost importance. The most
common existing approach to identify local structure is to calculate some geometrical …
common existing approach to identify local structure is to calculate some geometrical …
[HTML][HTML] Nucleation in aqueous NaCl solutions shifts from 1-step to 2-step mechanism on crossing the spinodal
H Jiang, PG Debenedetti… - The Journal of chemical …, 2019 - pubs.aip.org
In this work, we use large-scale molecular dynamics simulations coupled to free energy
calculations to identify for the first time a limit of stability (spinodal) and a change in the …
calculations to identify for the first time a limit of stability (spinodal) and a change in the …
A review of laser-induced crystallization from solution
Crystallization abounds in nature and industrial practice. A plethora of indispensable
products ranging from agrochemicals and pharmaceuticals to battery materials are …
products ranging from agrochemicals and pharmaceuticals to battery materials are …
[HTML][HTML] 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 …