Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model

Reveco-Chilla, Andrea G.; Valenzuela, Loreto M.; Valle, José M. del; Maginn, Edward J.

doi:10.1016/j.fluid.2016.10.017

Cited by 10 publications

(2 citation statements)

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“…Advanced techniques based on MD simulations have been developed in the past years to provide reliable data to be compared with experiments. [90][91][92][93][94][95][96][97] MD and Monte Carlo simulationso ft he extraction process have also been performed. [98][99][100][101][102] Finally,afew theoretical studies on reactivity by means of continuumm odels [103,104] and of reactiveM onte Carlo schemes [105,106] have been performed to study the mechanismsa nd kineticso fc hemical reactions in scCO 2 ,o ne of the most challenging problems in the fieldt hat still remainsl argely unaddressed.…”

Section: Computational Studies Of Solvation In Pure Sccomentioning

confidence: 99%

Modeling Solvation in Supercritical CO₂

Ingrosso

Ruiz‐López

2017

ChemPhysChem

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Section: Computational Studies Of Solvation In Pure Sccomentioning

confidence: 99%

Modeling Solvation in Supercritical CO₂

Ingrosso

Ruiz‐López

2017

ChemPhysChem

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“…As a consequence, the development of predictive approaches relying on less experimental input would be of great value for both minimizing experimental attempts and optimizing the solvency of SCFs before conducting extensive experimental work. In this context, molecular simulation has proven to be very effective in reproducing the experimentally observed solubility trends and providing a molecular-level explanation for the behavior of the system. − Microscopic information derived from simulations can help one to understand the interaction of CO 2 with various functional groups, identifying the general type of the molecular fragments solvated by sc-CO 2 , thereby facilitating the design of CO 2 -philic materials.…”

Section: Introductionmentioning

confidence: 99%

Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study

Noroozi

Paluch

2017

J. Phys. Chem. B

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Molecular dynamics simulations were employed to both estimate the solubility of nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and lidocaine, in supercritical carbon dioxide and understand the underlying molecular-level driving forces. The solubility calculations involve the estimation of the solute's limiting activity coefficient, which may be computed using conventional staged free-energy calculations. For the case of lidocaine, wherein the infinite dilution approximation is not appropriate, we demonstrate how the activity coefficient at finite concentrations may be estimated without additional effort using the dilute solution approximation and how this may be used to further understand the solvation process. Combining with experimental pure-solid properties, namely, the normal melting point and enthalpy of fusion, solubilities were estimated. The results are in good quantitative agreement with available experimental data, suggesting that molecular simulations may be a powerful tool for understanding supercritical processes and the design of carbon dioxide-philic molecular systems. Structural analyses were performed to shed light on the microscopic details of the solvation of different functional groups by carbon dioxide and the observed solubility trends.

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