Factors influencing thermal solidification of bent-core trimers.

  title={Factors influencing thermal solidification of bent-core trimers.},
  author={Elvin D. Salcedo and Hong T. T. Nguyen and Robert S. Hoy},
  journal={The Journal of chemical physics},
  volume={151 13},
Bent-core trimers are a simple model system for which the competition between crystallization and glass-formation can be tuned by varying a single parameter: the bond angle θ0. Using molecular dynamics simulations, we examine how varying θ0 affects their thermal solidification. By examining trends with θ0, comparing these to the trends in trimers' jamming phenomenology, and then focusing on the six θ0 that are commensurable with close-packed crystalline order, we obtain three key results: (i… 

Figures from this paper

Two-stage athermal solidification of semiflexible polymers and fibers.

The character of the energy and pressure increases above φJ(θ0) can be characterized via chains' effective aspect ratio αeff, which is similar to that observed in systems composed of straight fibers.

Densest versus jammed packings of bent-core trimers.

All systems have ϕ_{J} significantly below the monomeric value, indicating that trimers' quenched bond-length and bond-angle constraints always act to promote jamming.

Polymorphism and Perfection in Crystallization of Hard Sphere Polymers

We present results on polymorphism and perfection, as observed in the spontaneous crystallization of freely jointed polymers of hard spheres, obtained in an unprecedentedly long Monte Carlo (MC)

Small-molecule solidification

Many mechanical, dynamical and structural properties of materials remain poorly understood for reasons fundamentally independent of system-specific chemistry. Great advances in understanding these

JCP Emerging Investigator Special Collection 2019.

Densest versus jammed packings of bent-core trimers.

All systems have ϕ_{J} significantly below the monomeric value, indicating that trimers' quenched bond-length and bond-angle constraints always act to promote jamming.

Isostaticity and the solidification of semiflexible polymer melts.

Using molecular dynamics simulations of a tangent-soft-sphere bead-spring polymer model, the degree to which semiflexible polymer melts solidify at isostaticity is examined, suggesting that jamming-related phenomena play a significant role in thermal polymer solidification.

Glass-forming ability of Lennard-Jones trimers

Melting temperatures at ambient pressure of systems of isosceles Lennard-Jones trimers with angles ranging from 70 degrees to 100 degrees are determined. Two crystal structures are considered: a

Glass Forming Ability in Systems with Competing Orderings

Some liquids, if cooled rapidly enough to avoid crystallization, can be frozen into a nonergodic glassy state. The tendency for a material to form a glass when quenched is called “glass-forming

Jamming of Semiflexible Polymers.

  • R. Hoy
  • Materials Science
    Physical review letters
  • 2017
This work studies jamming in model freely rotating polymers as a function of chain length N and bond angle θ_{0}, finding that long-chain systems jam at lower ϕ and are more hypostatic at jamming than short- chain systems.

Crystallization of the Lewis-Wahnström ortho-terphenyl model.

The origin of the superior glass forming ability of the trimer over the monatomic liquid is considered, and the rotational relaxation does change from Debye-like in the liquid to large angle jumps in the crystal.

Molecular-dynamics study of supercooled ortho-terphenyl.

  • LewisWahnström
  • Physics
    Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
  • 1994
Investigation of the van Hove self-correlation for both center-of-mass and orientational motion reveals the existence of a strong non-Gaussian spatial dependence at intermediate times and of processes, even at low temperatures, that cannot be described as simple vibrational motion, and which consist of rapid reorientations of the molecules about their essentially frozen centers of mass.

Fast crystal growth from organic glasses: comparison of o-terphenyl with its structural analogs.

It is found that the α-relaxation process apparently controls the onset of GC growth, with GC growth possible only at sufficiently low fluidity, supporting the view that GC crystal growth can only occur in systems where the liquid and crystal exhibit similar local packing arrangements.

Identification of long-lived clusters and their link to slow dynamics in a model glass former.

It is found that most icosahedral clusters with a particular composition and arrangement of large and small particles are structural elements of the crystal and thus local crystalline ordering makes only a limited contribution to this process.

Molecular engineering of the glass transition: glass-forming ability across a homologous series of cyclic stilbenes.

It is found that the glass-forming ability shows a sharp maximum for the six-membered ring and it is demonstrated that this trend is a consequence of a maximum, for the 1,2-diphenylcyclohexene, of the reduced glass transition temperature T(g)/T(m).