by jorge.ramirez@upm.es

New BETA version of Reptate (Release 0.9.5 – 20181205)

  • New React theory “Diene CSTR”
  • New Rolie-Double-Poly-LVE theory for polydisperse entangled linear polymers
  • New BoB NLVE theory
  • New NLVE theory: PETS model
  • New NLVE theory: GLaMM
  • Changed BoB so it doesn´t generate auxiliary files
  • View all theories applied to current dataset simultaneously
  • Added cursor to check data values with the mouse
  • Corrections to bugs


by jorge.ramirez@upm.es

New BETA version of Reptate (Release 0.9.3 – 20180719)

A new beta version of Reptate has been released. The new features are:

– New App: to handle and fit TTS shift factors
– New Tools for manipulating how data is represented (draggable to set the order of application)
– New Tools: Integral, Find Peaks, Gradient, Smooth data, set bounds to data, Evaluate Expression, Interpolate/Extrapolate
– New Materials Database (implemented as a Tool); theory parameters are read from the database if the chemistry is available
– New View: i-Rheo for J(t), with oversampling
– Handling of citations
– Bayesian information criterion printed in theory output
– Save to Flowsolve button in RP and BlendRP theories
– Save Maxwell modes in all theories
– Copy/Paste parameters between theories
– Legend settings and autoupdate legend
– Better bug handling (send email to developers)
– Save all views data to a text file
– Shifting of files; handling and saving shift parameters
– Nicer HTML output in Theory and Tools
– Allow calculations and fits to be stopped
– Developer docs: Callback functions
– Zoom (right button and wheel; zoom in and zoom out) and Pan (middle button)
– Dummyfiles to check theory predictions without experimental data
– New NLVE test data
– Allow many plots in the same application

by jorge.ramirez@upm.es

New paper in Macromolecules

A new article has just appeared in Macromolecules:

M. Tassieri, J. Ramirez, N.Ch. Karayiannis, S.K. Sukumaran and Y. Masubuchi, "i-Rheo GT: Transforming the time-dependent shear relaxation modulus of materials into their frequency-dependent complex shear modulus without artefacts", Macromolecules Article ASAP (2018)

In the paper, done in collaboration with Drs. Tassieri, Karayiannis, Sukumaran and Masubuchi, we present a new analytical tool for educing the frequency-dependent complex shear modulus of materials from computer-aided numerical simulations of their time-dependent shear relaxation modulus, without the need of preconceived models.

The tool can be downloaded from Manlio Tassieri's site. In addition, it has been implemented as a new View in RepTate.


by jorge.ramirez@upm.es

New BETA version of Reptate (Release 0.9.1 – 20180416)

A new Beta version of Reptate has been released today. It contains the following new features:

  • Applications: SANS (Neutron scattering), Creep (creep experiments)
  • Theories:

    • MWD: Generalized Exponential (GEX) & LogNormal distributions
    • TTS: WLF with temperature independent parameters
    • LVE: Branch-on-Branch linear rheology from polyconf file
    • LVE and Gt Theories: dynamic dilution of star polymers, Rouse model
    • NLVE: Blend of Rolie-Poly equations for polydisperse melts, Pom-pom model, Giesekus constitutive equation, Upper-Convected Maxwell constitutive equation
    • Creep: Retardation Modes
    • SANS: Debye function for neutron scattering of ideal polymer chains
    • React: generate polymer configuration with BoB
    • All Apps: basic theories (exponential, polynomial, etc)
  • Views:

    • i-Rheo transformation with tunable oversampling (Gt)
  • Other features:

    • Double click on theory parameter to change its attributes
    • Auto fit when dragging x/y-limits
    • Select format of theory lines

More info and download links here.

by jorge.ramirez@upm.es

New paper in Macromolecules

A new article has just appeared in Macromolecules:

J. Ramirez, T.J. Dursch and B.D. Olsen, “A molecular explanation for anomalous diffusion in supramolecular polymer networks”, Macromolecules 51(7), 2517–2525 (2018)

In the paper, we propose a new coarse-grained single chain model for unentangled associating polymers that explains the anomalous diffusion observed in experiments. 

Below, a video produced by Brad Olsen group at MIT highlighting the scientific concepts introduced in this paper.

by jorge.ramirez@upm.es

New paper in Journal of Physics: Condensed Matter

A new article has just appeared in Journal of Physics: Condensed Matter

A. Zaragoza, J.R. Espinosa, R. Ramos, J.A. Cobos, J.L. Aragonés, C. Vega, E. Sanz, J. Ramirez and C. Valeriani, “Phase boundaries, nucleation rates and speed of crystal growth of the water-to-ice transition under an electric field: a simulation study”, accepted in J. Phys. Condens. Matter 30 174002 (2018).

In the paper, we investigate with computer simulations the effect of applying an electric field on the water-to-ice transition.