Evaluation of ReaxFF-lg force fields for use in molecular dynamics simulations of sucrose
NS Weingarten and BM Rice, THEORETICAL CHEMISTRY ACCOUNTS, 135, 227 (2016).
We have performed equilibrium molecular dynamics (MD) simulations using four different ReaxFF-lg parameterizations to determine the best set for use in modeling crystalline sucrose (C12H22O11). The first set of parameters (referred to as Goddard) is from the original ReaxFF-lg paper (Liu et al. in J Phys Chem A 115:11016-11022, 2011). The other three (Models A, B, and C) were developed at ARL using the multiple objective evolutionary strategies (MOES) software (Larentzos et al. in J Chem Theory Comput 11:381-391, 2015). Numerous structural parameters are obtained from the simulations and compared to experimental values, including density, lattice constants and angles, atomic positions, and molecular center of mass positions. The two potentials that best predict sucrose at the ambient state are also used in simulations of sucrose in the phase II polymorphic state, a high-pressure phase which recent experiments have uncovered. We have found that the Goddard model is the best overall potential for MD simulations of sucrose over a wide pressure range.
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