A novel osmotic pressure route to the activity coefficient of a molecule in a solution
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Cited by (16)
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
2018, Fluid Phase EquilibriaOsmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl
2015, Fluid Phase EquilibriaCitation Excerpt :FFs determined by these means have frequently been unable to satisfactorily predict more complex and composition-dependent thermodynamic properties, and thus the composition dependence of solution chemical potentials [44], and the osmotic pressure, [35,24,34,56], Π, have recently been used as alternative approaches to fit FF parameters. Luo et al. [35,34] recently developed a MD simulation method for directly calculating Π without the need for chemical potential calculations, which has similarities to earlier work of Murad et al. [47,48,51,50]. The methodology simulates aqueous solution and pure water phases separated by virtual membrane walls permeable only to water.
Thermodynamics and fluctuations from the McMillan-Mayer theory of solutions in the Grand Canonical Ensemble
2003, Journal of Molecular LiquidsA simple molecular dynamics simulation for calculating Henry's constant and solubility of gases in liquids
2000, Chemical Physics LettersCitation Excerpt :A previous algorithm based on MD has been used to predict vapor–liquid equilibrium (rather than the gas solubilities studied here) of fluids using permeable membranes [12]. However their algorithm, as reported, only gave acceptable statistics for xi>0.25 [12], which is obviously too high to permit extrapolation to Henry's law limit [20], and would thus require the activity coefficient γ∗ to be also calculated which complicates the problem significantly [21]. We also show the average density profiles obtained using the simulations for a typical case in Fig. 3.
A two-dimensional model for equilibrium partitioning of a fluid mixture through a microporous semipermeable crystalline membrane. A Monte Carlo study
1998, Journal of Colloid and Interface Science