TY - JOUR
T1 - Crystal Prediction via Genetic Algorithms in a Model Chiral System
AU - Petsev, Nikolai D.
AU - Nikoubashman, Arash
AU - Latinwo, Folarin
AU - Stillinger, Frank H.
AU - Debenedetti, Pablo G.
N1 - Funding Information:
A.N. acknowledges financial support by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) through Project Nos. 274340645 and 470113688. P.G.D. acknowledges the support of the National Science Foundation (Award CHE-1856704). The simulations presented in this article were performed on computational resources managed and supported by Princeton Research Computing, a consortium of groups including the Princeton Institute for Computational Science and Engineering (PICSciE) and the Office of Information Technology’s High Performance Computing Center and Visualization Laboratory at Princeton University. Molecular visualization was performed with the UCSF Chimera package. Chimera is developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco (supported by NIGMS No. P41-GM103311).
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/10/6
Y1 - 2022/10/6
N2 - Chiral crystals and their constituent molecules play a prominent role in theories about the origin of biological homochirality and in drug discovery, design, and stability. Although the prediction and identification of stable chiral crystal structures is crucial for numerous technologies, including separation processes and polymorph selection and control, predictive ability is often complicated by a combination of many-body interactions and molecular complexity and handedness. In this work, we address these challenges by applying genetic algorithms to predict the ground-state crystal lattices formed by a chiral tetramer molecular model, which we have previously shown to exhibit complex fluid-phase behavior. Using this approach, we explore the relative stability and structures of the model's conglomerate and racemic crystals, and present a structural phase diagram for the stable Bravais crystal types in the zero-temperature limit.
AB - Chiral crystals and their constituent molecules play a prominent role in theories about the origin of biological homochirality and in drug discovery, design, and stability. Although the prediction and identification of stable chiral crystal structures is crucial for numerous technologies, including separation processes and polymorph selection and control, predictive ability is often complicated by a combination of many-body interactions and molecular complexity and handedness. In this work, we address these challenges by applying genetic algorithms to predict the ground-state crystal lattices formed by a chiral tetramer molecular model, which we have previously shown to exhibit complex fluid-phase behavior. Using this approach, we explore the relative stability and structures of the model's conglomerate and racemic crystals, and present a structural phase diagram for the stable Bravais crystal types in the zero-temperature limit.
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U2 - 10.1021/acs.jpcb.2c04501
DO - 10.1021/acs.jpcb.2c04501
M3 - Article
C2 - 36162405
AN - SCOPUS:85139285536
SN - 1089-5647
VL - 126
SP - 7771
EP - 7780
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 39
ER -