skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Search for: All records

Creators/Authors contains: "Kaur, Harveen"

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. In a supercooled liquid, the crossover temperature Tc separates a high-temperature region of diffusive dynamics from a low-temperature region of activated dynamics. A molecular-dynamics simulation of all-atom, flexible o-terphenyl [J. Phys. Chem. B 117, 12898 (2013)] is analyzed with advanced statistical methods to reveal the molecular features associated with this crossover. The simulations extend to an α-relaxation time of 14 μs (272.5 K), two-orders of magnitude slower than at Tc (290 K). At Tc and below, a distinct state emerges that immediately precedes an orientational jump. Compared to the initial, tightly caged state, this jump-precursor state has a looser cage, with solid-angular excursions of 0.054–0.0125×4π sr. At Tc (290 K), rate heterogeneity is already the dominant cause of stretched relaxation. Exchange within the distribution of rates is faster than α-relaxation at Tc, but becomes equal to it at the lowest temperature simulated (272.5 K). The results trend toward a recent experimental observation near the glass transition (243 K) [Phys. Rev. E 98, 040603(R) (2018)], which saw exchange substantially slower than α-relaxation. Overall, the dynamic crossover comprises multiple phenomena: the development of heterogeneity, an increasing jump size, an emerging jump-precursor state, and a lengthening exchange time. The crossover is neither sharp, nor a simple superposition of the high- and low-temperature regimes; it is a broad region that contains unique and complex phenomena. 
    more » « less