In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution

Abstract

The prediction of crystal growth rates from solution is a longstanding challenge and paramount opportunity for pharmaceuticals, materials science, biomineralization, and beyond. This work overcomes the key obstacle by calculating solute attachment rates to the crystal surface via atomistic simulations and rare-event methods. These rates are combined with the multiscale spiral growth model to produce the first parameter-free in silico crystal growth rate predictions. Our results are in excellent agreement with experimental measurements for sodium chloride grown from aqueous solution.