ZENO: Software for calculating hydrodynamic, electrical, and shape properties of polymer and particle suspensions

  title={ZENO: Software for calculating hydrodynamic, electrical, and shape properties of polymer and particle suspensions},
  author={Derek Juba and Debra J. Audus and Michael Mascagni and Jack F. Douglas and Walid Keyrouz},
  journal={Journal of Research of the National Institute of Standards and Technology},
The ZENO software tool computes material, solution, and suspension properties for a specifed particle shape or molecular structure using path-integral and Monte Carlo methods. These properties include: capacitance, electric polarizability tensor, intrinsic conductivity, volume, gyration tensor, hydrodynamic radius, intrinsic viscosity, friction coeffcient, diffusion coeffcient, sedimentation coeffcient, and related quantities. The development of the current version (version 5) of the code was… 
Robust and Accurate Computational Estimation of the Polarizability Tensors of Macromolecules.
The polarizability tensor of proteins is calculated using a regression model that correlates the polarizabilities of the 20 amino acids with perfect conductors of the same shape and has applications in computing laser alignment of macromolecules, benefiting single-particle imaging, as well as for estimation of the optical and electrostatic characteristics of proteins and other macromolescules.
Influence of polymer architecture on diffusion in unentangled polymers melts
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Influence of polymer architectures on diffusion in unentangled polymer melts.
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Influence of Branching on the Configurational and Dynamical Properties of Entangled Polymer Melts
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Structure and conformational properties of ideal nanogel particles in athermal solutions.
We investigate the conformational properties of "ideal" nanogel particles having a lattice network topology by molecular dynamics simulations to quantify the influence of polymer topology on the
Modeling short-chain branched polyethylenes in dilute solution under variable solvent quality conditions: Basic configurational properties
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Understanding the Role of Self-Adhesion in Crumpling Behaviors of Sheet Macromolecules.
The results show that the self-adhesion plays a dominant role in the crumpling behavior of the sheets compared to in-plane and out-of-plane stiffnesses, and provides fundamental insights into the adhesion-dependent structural behavior of macromolecular sheets under crumplings, which is essential for establishing the structure-processing-property relationships for crumpled macromolescular sheets.
Using coarse-grained models to examine structure-property relationships of diblock-arm star polymers
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The path-integration method has been applied to estimate transport properties of both linear flexible polymers and lattice model dendrimer molecules and it has been found that C and alpha(e) provide important information about the distribution of molecular size and shape and that they are important for estimating the Stokes friction and intrinsic viscosity of macromolecules.
Improved path integration method for estimating the intrinsic viscosity of arbitrarily shaped particles.
  • M. Mansfield, J. Douglas
  • Mathematics, Medicine
    Physical review. E, Statistical, nonlinear, and soft matter physics
  • 2008
The ratio of the components of alphae provide useful measures of particle anisotropy and the exact constant of proportionality between [eta] and [sigma] for triaxial ellipsoids is determined as a function of the ratios of the eigenvalues ofAlphae and applied to particles of general shape.
Acceleration and Parallelization of ZENO/Walk-on-Spheres
Results from benchmarking spatial data structures, including several open-source implementations of k-D trees, for accelerating WoS algorithmically are presented, showing up to 4 orders of magnitude speedup compared to the original FORTRAN code when run on 8 nodes.