Despite the modern level of development of computational chemistry methods and
technological progress, fast and accurate determination of solvation free energy remains a …

The solubility of organic compounds in supercritical fluids can be dramatically affected by
addition of a suitable cosolvent (entrainer) at small concentrations. This makes the …

Classical molecular dynamics simulations are used to compute the solvation free energy of
two pharmaceutical solids, namely ibuprofen and acetaminophen in carbon dioxide (CO 2) …

A molecular dynamics (MD) computer simulation study is presented for the solvation of
purine alkaloids (caffeine, theophylline, and theobromine) in supercritical CO2 at 313K and …

Accurate calculation of solvation free energies (SFEs) is a fundamental problem of
theoretical chemistry. In this work we perform a careful validation of the theory of solutions in …

The solvation structure and related dynamics of favipiravir diluted in supercritical CO 2 in a
wide density range (0.2–––2.0 ρ c) along a near-critical isotherm (1.03 T c) have been …

In recent decades, a microscopic understanding of solute–solvent intermolecular
interactions has been key to advances in technologies based on supercritical carbon …

Molecular dynamics simulations were employed to both estimate the solubility of
nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and …

Environmental concerns led to Green Chemistry principles, advocating for greener yet
efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity …

We present a predictive approach for the solubility of drug in supercritical CO 2. The fugacity
of drug in the solid phase is estimated from its melting temperature and heat of fusion, and …