Data from "Critical behavior in a chiral molecular model"
收藏DataCite Commons2023-12-12 更新2024-07-13 收录
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https://datacommons.princeton.edu/discovery/doi/10.34770/aby7-r955
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资源简介:
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.
提供机构:
Princeton University
创建时间:
2023-06-09



