A tale of two foulants: the coupling of organic fouling and mineral scaling in membrane desalination

T Tong, X Liu, T Li, S Park, B Anger - Environmental Science & …, 2023 - ACS Publications
Membrane desalination that enables the harvesting of purified water from unconventional
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 …

Homogeneous ice nucleation in an ab initio machine-learning model of water

PM Piaggi, J Weis… - Proceedings of the …, 2022 - National Acad Sciences
Molecular simulations have provided valuable insight into the microscopic mechanisms
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 …

Solubility of methane in water: Some useful results for hydrate nucleation

J Grabowska, S Blazquez, E Sanz… - The Journal of …, 2022 - ACS Publications
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 …

[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 …

[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 …

A review of laser-induced crystallization from solution

V Korede, N Nagalingam, FM Penha… - Crystal Growth & …, 2023 - ACS Publications
Crystallization abounds in nature and industrial practice. A plethora of indispensable
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

AR Finney, IJ McPherson, PR Unwin… - Chemical science, 2021 - pubs.rsc.org
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 …

Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

J Grabowska, S Blazquez, E Sanz, EG Noya… - The Journal of …, 2023 - pubs.aip.org
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 …