Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …
an important role in areas such as climate change and the production of drugs. As the early …
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 …
A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions
In this work, a force field for several ions in water is proposed. In particular, we consider the
cations Li+, Na+, K+, Mg 2+, and Ca 2+ and the anions Cl− and SO 4 2−. These ions were …
cations Li+, Na+, K+, Mg 2+, and Ca 2+ and the anions Cl− and SO 4 2−. These ions were …
Nucleation of NaCl from aqueous solution: Critical sizes, ion-attachment kinetics, and rates
NER Zimmermann, B Vorselaars… - Journal of the …, 2015 - ACS Publications
Nucleation and crystal growth are important in material synthesis, climate modeling,
biomineralization, and pharmaceutical formulation. Despite tremendous efforts, the …
biomineralization, and pharmaceutical formulation. Despite tremendous efforts, the …
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
The solubility of NaCl in water is evaluated by using three force field models: Joung–
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …
[HTML][HTML] Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
Z Mester, AZ Panagiotopoulos - The Journal of Chemical Physics, 2015 - pubs.aip.org
The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at
298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually …
298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually …
Recent advances in the continuous fractional component Monte Carlo methodology
In this paper, we review recent advances in the Continuous Fractional Component Monte
Carlo (CFCMC) methodology and present a historic overview of the most important …
Carlo (CFCMC) methodology and present a historic overview of the most important …
Recent progress in molecular simulation of aqueous electrolytes: Force fields, chemical potentials and solubility
Although aqueous electrolytes are among the most important solutions, the molecular
simulation of their intertwined properties of chemical potentials, solubility and activity …
simulation of their intertwined properties of chemical potentials, solubility and activity …
Solubility of NaCl in water by molecular simulation revisited
In this paper, the solubility of NaCl in water is evaluated by using computer simulations for
three different force fields. The condition of chemical equilibrium (ie, equal chemical …
three different force fields. The condition of chemical equilibrium (ie, equal chemical …
A potential model for sodium chloride solutions based on the TIP4P/2005 water model
Despite considerable efforts over more than two decades, our knowledge of the interactions
in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important …
in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important …