Use of Molecular Simulation in Calculating a Characteristic
Relative Growth Effect Curvature to Correlate Factors Influencing
Crystalline Growth and Other Properties
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Abstract
The
following report outlines a simplified method to predict the
effect on the relative growth rates of crystal facets resulting from
different solvents. The method uses molecular dynamics (MD) techniques
which are coupled to a Monte Carlo (MC) scheme to generate distributions
of estimates of molecular binding energies at the crystal surface.
We then use these calculated binding energies to make inferences on
how solvent may affect the relative growth rate of the crystal facets
(i.e., solvent effect on growth). We support the analysis by revisiting
the growth of adipic acid. It is demonstrated that there is a remarkable
increase in the sensitivity of the expected values used to represent
the “solvent effect on growth” when a very simple correction
for the molecular size between solute and solvent is implemented into
the Monte Carlo scheme. The use of single point energy calculations
(potential energy) displays limited sensitivity to the expected solvent
effect in comparison to the use of distributions of MD derived values
(binding free energy). Thus, the combination of relative binding free
energy data and the proposed MC scheme is believed to be an effective
path forward to providing insight into a solvent or additive effect
on growth for more complex molecular systems that is simple to implement
and does not come at a significantly high computational expense. In
order to make an assessment of the data from simulation, plotting
of the relative growth effect curvature is also introduced