Skip navigation
Please use this identifier to cite or link to this item:
Title: Data from "Critical behavior in a chiral molecular model"
Contributors: Roberto, Car
Stillinger, Frank
Debenedetti, Pablo
Piaggi, Pablo
Keywords: chiral
origin of life
molecular dynamics
Issue Date: 9-Jun-2023
Publisher: Princeton University
Abstract: Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral four-site molecular model that exhibits a second-order symmetry-breaking phase transition from a supercritical racemic liquid, into subcritical D-rich and L-rich liquids. We determine the infinite-size critical temperature using the fourth-order Binder cumulant, and we show that the finite-size scaling behavior of the order parameter is compatible with the 3D Ising universality class. We also study the spontaneous D-rich to L-rich transition at a slightly subcritical temperature T ~ 0.985 Tc and our findings indicate that the free energy barrier for this transformation increases with system size as N^2/3 where N is the number of molecules, consistent with a surface-dominated phenomenon. The critical behavior observed herein suggests a mechanism for chirality selection in which a liquid of chiral molecules spontaneously forms a phase enriched in one of the two enantiomers as the temperature is lowered below the critical point. Furthermore, the increasing free energy barrier with system size indicates that fluctuations between the L-rich and D-rich phases are suppressed as the size of the system increases, trapping it in one of the two enantiomerically-enriched phases. Such a process could provide the basis for an alternative explanation for the origin of biological homochirality. We also conjecture the possibility of observing nucleation at subcritical temperatures under the action of a suitable chiral external field.
Description: This dataset is too large to download directly from this item page. You can access and download the data via Globus at this link: (See for instructions on how to use Globus; sign-in is required).
Appears in Collections:Research Data Sets

Files in This Item:
File Description SizeFormat 
README.txt21.26 kBTextView/Download

Items in Dataspace are protected by copyright, with all rights reserved, unless otherwise indicated.