Measuring the entanglement complexity of collections of open curves in 3-space has been an intractable, yet pressing mathematical problem, relevant to a plethora of physical systems, such as in polymers and biopolymers. In this manuscript, we give a novel definition of the Jones polynomial that generalizes the classic Jones polynomial to collections of open curves in 3-space. More precisely, first we provide a novel definition of the Jones polynomial of linkoids (open link diagrams) and show that this is a well-defined single variable polynomial that is a topological invariant, which, for link-type linkoids, coincides with that of the corresponding link. Using the framework introduced in (Panagiotou E, Kauffman L. 2020 Proc. R. Soc. A 476 , 20200124. (( doi:10.1098/rspa.2020.0124 )), this enables us to define the Jones polynomial of collections of open and closed curves in 3-space. For collections of open curves in 3-space, the Jones polynomial has real coefficients and it is a continuous function of the curves’ coordinates. As the endpoints of the curves tend to coincide, the Jones polynomial tends to that of the resultant link. We demonstrate with numerical examples that the novel Jones polynomial enables us to characterize the topological/geometrical complexity of collections of open curves in 3-space for the first time.
more »
« less
The Jones polynomial in systems with periodic boundary conditions
Abstract Entanglement of collections of filaments arises in many contexts, such as in polymer melts, textiles and crystals. Such systems are modeled using periodic boundary conditions (PBCs), which create an infinite periodic system whose global entanglement may be impossible to capture and is repetitive. We introduce two new methods to assess topological entanglement in PBC: the Periodic Jones polynomial and the Cell Jones polynomial. These tools capture the grain of geometric/topological entanglement in a periodic system of open or closed chains, by using a finite link as a representative of the global system. These polynomials are topological invariants in some cases, but in general are sensitive to both the topology and the geometry of physical systems. For a general system of 1 closed chain in 1 PBC, we prove that the Periodic Jones polynomial is a recurring factor, up to a remainder, of the Jones polynomial of a conveniently chosen finite cutoff of arbitrary size of the infinite periodic system. We apply the Cell Jones polynomial and the Periodic Jones polynomial to physical PBC systems such as 3D realizations of textile motifs and polymer melts of linear chains obtained from molecular dynamics simulations. Our results demonstrate that the Cell Jones polynomial and the Periodic Jones polynomial can measure collective geometric/topological entanglement complexityin such systems of physical relevance.
more »
« less
- PAR ID:
- 10512541
- Publisher / Repository:
- IOP Science
- Date Published:
- Journal Name:
- Journal of Physics A: Mathematical and Theoretical
- Volume:
- 57
- Issue:
- 15
- ISSN:
- 1751-8113
- Page Range / eLocation ID:
- 155202
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
null (Ed.)In this manuscript, we introduce a method to measure entanglement of curves in 3-space that extends the notion of knot and link polynomials to open curves. We define the bracket polynomial of curves in 3-space and show that it has real coefficients and is a continuous function of the curve coordinates. This is used to define the Jones polynomial in a way that it is applicable to both open and closed curves in 3-space. For open curves, the Jones polynomial has real coefficients and it is a continuous function of the curve coordinates and as the endpoints of the curve tend to coincide, the Jones polynomial of the open curve tends to that of the resulting knot. For closed curves, it is a topological invariant, as the classical Jones polynomial. We show how these measures attain a simpler expression for polygonal curves and provide a finite form for their computation in the case of polygonal curves of 3 and 4 edges.more » « less
-
In this article, we define Vassiliev measures of complexity for open curves in 3-space. These are related to the coefficients of the enhanced Jones polynomial of open curves in 3-space. These Vassiliev measures are continuous functions of the curve coordinates; as the ends of the curve tend to coincide, they converge to the corresponding Vassiliev invariants of the resulting knot. We focus on the second Vassiliev measure from the enhanced Jones polynomial for closed and open curves in 3-space. For closed curves, this second Vassiliev measure can be computed by a Gauss code diagram and it has an integral formulation, the double alternating self-linking integral. The double alternating self-linking integral is a topological invariant of closed curves and a continuous function of the curve coordinates for open curves in 3-space. For polygonal curves, the double alternating self-linking integral obtains a simpler expression in terms of geometric probabilities.more » « less
-
Abstract A Floquet quantum system is governed by a Hamiltonian that is periodic in time. Consider the space of piecewise time-independent Floquet systems with (geometrically) local interactions. We prove that for all but a measure zero set of systems in this space, starting from a random product state, many properties (including expectation values of observables and the entanglement entropy of a macroscopically large subsystem) at long times are approximately periodic with the same period as the Hamiltonian. Thus, in almost every Floquet system of arbitrarily large but finite size, discrete time-crystalline behavior does not persist to strictly infinite time.more » « less
-
Abstract Atomic-scale molecular modeling and simulation are powerful tools for computational biology. However, constructing models with large, densely packed molecules, non-water solvents, or with combinations of multiple biomembranes, polymers, and nanomaterials remains challenging and requires significant time and expertise. Furthermore, existing tools do not support such assemblies under the periodic boundary conditions (PBC) necessary for molecular simulation. Here, we describe Multicomponent Assembler in CHARMM-GUI that automates complex molecular assembly and simulation input preparation under the PBC. In this work, we demonstrate its versatility by preparing 6 challenging systems with varying density of large components: (1) solvated proteins, (2) solvated proteins with a pre-equilibrated membrane, (3) solvated proteins with a sheet-like nanomaterial, (4) solvated proteins with a sheet-like polymer, (5) a mixed membrane-nanomaterial system, and (6) a sheet-like polymer with gaseous solvent. Multicomponent Assembler is expected to be a unique cyberinfrastructure to study complex interactions between small molecules, biomacromolecules, polymers, and nanomaterials.more » « less
An official website of the United States government

