3 papers
cond-mat.soft2022
Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approach
Zoran Bjelobrk, Ashwin Kumar Rajagopalan, Dan Mendels +3
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the…
cond-mat.stat-mech2021
Solubility prediction of organic molecules with molecular dynamics simulations
Zoran Bjelobrk, Dan Mendels, Tarak Karmakar +2
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free…
physics.chem-ph2019
Naphthalene crystal shape prediction from molecular dynamics simulations
Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber +3
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturat…