12 research outputs found
Defect configurations and dynamical behavior in a Gay-Berne nematic emulsion
To model a nematic emulsion consisting of a surfactant-coated water droplet
dispersed in a nematic host, we performed a molecular dynamics simulation of a
droplet immersed in a system of 2048 Gay-Berne ellipsoids in a nematic phase.
Strong radial anchoring at the surface of the droplet induced a Saturn ring
defect configuration, consistent with theoretical predictions for very small
droplets. A surface ring configuration was observed for lower radial anchoring
strengths, and a pair of point defects was found near the poles of the droplet
for tangential anchoring. We also simulated the falling ball experiment and
measured the drag force anisotropy, in the presence of strong radial anchoring
as well as zero anchoring strength.Comment: 17 pages, 15 figure
Phase-ordering dynamics of the Gay-Berne nematic liquid crystal
Phase-ordering dynamics in nematic liquid crystals has been the subject of
much active investigation in recent years in theory, experiments and
simulations. With a rapid quench from the isotropic to nematic phase a large
number of topological defects are formed and dominate the subsequent
equilibration process. We present here the results of a molecular dynamics
simulation of the Gay-Berne model of liquid crystals after such a quench in a
system with 65536 molecules. Twist disclination lines as well as type-1 lines
and monopoles were observed. Evidence of dynamical scaling was found in the
behavior of the spatial correlation function and the density of disclination
lines. However, the behavior of the structure factor provides a more sensitive
measure of scaling, and we observed a crossover from a defect dominated regime
at small values of the wavevector to a thermal fluctuation dominated regime at
large wavevector.Comment: 18 pages, 16 figures, animations available at
http://www.physics.brown.edu/Users/faculty/pelcovits/lc/coarsening.htm
NUScon: a community-driven platform for quantitative evaluation of nonuniform sampling in NMR
Although the concepts of nonuniform sampling (NUS) and non-Fourier spectral reconstruction in multidimensional NMR began to emerge 4 decades ago (Bodenhausen and Ernst, 1981; Barna and Laue, 1987), it is only relatively recently that NUS has become more commonplace. Advantages of NUS include the ability to tailor experiments to reduce data collection time and to improve spectral quality, whether through detection of closely spaced peaks (i.e., “resolution”) or peaks of weak intensity (i.e., “sensitivity”). Wider adoption of these methods is the result of improvements in computational performance, a growing abundance and flexibility of software, support from NMR spectrometer vendors, and the increased data sampling demands imposed by higher magnetic fields. However, the identification of best practices still remains a significant and unmet challenge. Unlike the discrete Fourier transform, non-Fourier methods used to reconstruct spectra from NUS data are nonlinear, depend on the complexity and nature of the signals, and lack quantitative or formal theory describing their performance. Seemingly subtle algorithmic differences may lead to significant variabilities in spectral qualities and artifacts. A community-based critical assessment of NUS challenge problems has been initiated, called the “Nonuniform Sampling Contest” (NUScon), with the objective of determining best practices for processing and analyzing NUS experiments. We address this objective by constructing challenges from NMR experiments that we inject with synthetic signals, and we process these challenges using workflows submitted by the community. In the initial rounds of NUScon our aim is to establish objective criteria for evaluating the quality of spectral reconstructions. We present here a software package for performing the quantitative analyses, and we present the results from the first two rounds of NUScon. We discuss the challenges that remain and present a roadmap for continued community-driven development with the ultimate aim of providing best practices in this rapidly evolving field. The NUScon software package and all data from evaluating the challenge problems are hosted on the NMRbox platform