Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Zou, Ziyue; Tsai, Sun-Ting; Tiwary, Pratyush

doi:10.1021/acs.jpcb.1c07595

Title: Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Journal Article · Wed Nov 17 00:00:00 EST 2021 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.1c07595· OSTI ID:1991192

Zou, Ziyue ^[1]; Tsai, Sun-Ting ^[1];

^[1]

University of Maryland, College Park, MD (United States)

Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation process and correctly calculating the relative free energies of different polymorphs. Here, we demonstrate, for the prototypical case of urea nucleation from the melt, how one can learn such a one-dimensional reaction coordinate as a function of prespecified order parameters and use it to perform efficient biased all-atom molecular dynamics simulations. The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the “spectral gap optimization of order parameters (SGOOP)” approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased using well-tempered metadynamics simulations. The reaction coordinate gives insights into the role played by different structural and thermodynamics order parameters, and the biased simulations obtain accurate relative free energies for different polymorphs. This includes an accurate prediction of the approximate pressure at which urea undergoes a phase transition and one of the metastable polymorphs becomes the most stable conformation. Here, we believe the ideas demonstrated in this work will facilitate efficient sampling of nucleation in complex, generic systems.

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Research Organization:: Univ. of Maryland, College Park, MD (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021009

OSTI ID:: 1991192

Journal Information:: Journal of Physical Chemistry. B, Vol. 125, Issue 47; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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