Publications, Technical Reports and Awards


Publications (For further details "click here")

2013


M. 
Ali Parsa & Iurii Kozhan & Michael Wulkow & Robin A. Hutchinson. (19/12/2013)

Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches. Macromolecular Theory and Simulations. Not yet printed. Wiley-VCH Verlag. n.a. 

 
Gonçalves 
MAD, Pinto VD, Costa, RA, Dias RCS, Hernández-Ortiz J, Cost a MRPFN. (30/11/2013)
Stimuli Responsive 
Hydrogels Synthesis using Free Radical and RAFT Polymerization. Macromolecular Symposia. 7/08/2013. Wiley-VCH Verlag. 41-54

 
Gonçalves, 
M. A. D., Pinto, V. D.,. Dias, R. C. S., Hernández -Ortiz J, Costa, M. R. P. F. N. (30/11/2013)
Dynamics 
of Network Formation in Aqueous Suspension RAFT Styrene/Divinylbenzene Polymerization. Macromolecular Symposia. 15/03/2013. Wiley-VCH Verlag. 273-285

 
Hamzelou, 
S. & Reyes, Y., & Leiza, J. R. (12/11/2013)

new insight into the formation of polymer networks: a Monte Carlo simulation of the S/DVB crosslinking co-polymerization 10. 1021/ma401 6054. Macromolecules. 26/11/2013. American Chemical Society. 9064-9073

 
Kryven, I. & Iedema, P. D. (28/10/2013)

Topology change by polymer modification. Macromolecular Theory and Simulations. Not yet printed. Wiley-VCH Verlag. n. a. 


Lazzari, S. & Maggioni, G. M. & Soos, M. & 
Wu, H. & Morbidelli, M. (16/10/2013)
Shear-Stability and Gelation of 
Inverse Latexes. Soft Matter. 07/12/2013. Royal Society of Chemistry. 10866-108 76


Aguiar, 
L. G., Gonçalves, M. A. D., Pinto, V. D., Dias, R. C. S., Costa, M. R. P. F. N., Giudici, R. (09/10/2013)

Mathematical modeling of NMRP of styrene-divinylbenzene over the pre- and post-gelation periods including cyclization. Macromolecular Reaction Engineering. 5/08/2013. Wiley-VCH Verlag. n. a. 

 
Lazzari, S. & Storti, G. 08/10/2013.

Modeling Multiradicals in bulk crosslinking copolymerization. Macromolecular Theory and Simulations. Not yet printed. Wiley-VCH Verlag. n. a. 

 
Nikitin, A. & Wulkow, M. & Schütte, Ch. (23/08/2013)

Modeling of Free Radical Styrene/Divinylbenzene Copolymerization with the Numerical Fractionation Technique. Macromolecular Theory and Simulations. November 2013. Wiley-VCH Verlag. 475-489

 
Marco 
Lattuada, Emanuela Del Gado, Tiziana Abete, Lucilla de Arcangelis, Stefano Lazzari, Vincent Diederich, Giuseppe Storti. Massimo Morbidelli. (13/08/2013)

Kinetics of Free-Radical Cross-Linking Polymerization: Comparative Experimental and Numerical Study. Macromolecules. Vol. 46/Issue 15. American Chemical Society. 5831-5841

 
Aguiar 
LG, Gonçalves MAD, Pinto VD, Dias RCS, Costa MRPFN, Reinaldo G. (11/07/2013)

Development of Cyclic Propagation Kinetics for Modeling the Nitroxide-mediated Radical Copolymerization of Styrene–Divinylbenzene. Macromolecular Reaction Engineering. 5/03/2013. Wiley-VCH Verlag. n. a. 

 
Enciso, 
M. & Schütte, Ch. & Delle Site, L. (30/05/2013)

pH-dependent coarse-grained model of pep tides. Soft Matter. 14/07/2013. Royal Society of Chemistry. 6118-6127

 
Kryven, I., Iedema, P. D. (05/05/2013)

Predicting multidimensional distributive properties of hyperbranched polymer resulting from AB(2) polymerization with substitution, cyclization and shielding. Polymer. 21/06/2013. Elsevier BV. 3472-3484


Dušek, 
K. & Dušková-Smrčková, M. & Huybrechts, J. & Duračková, A. (19/03/2013)

Polymer networks from preformed pre cursors having molecular weight and group reactivity distributions. Theory and application. Macromolecules. 09/04/2013. American Chemical Society. 2767-2784


Kryven, I., Berkenbos, A., Melo, P. A., Kim, D. -M., Iedema, 
P. D. (04/03/2013)

Modeling crosslinking polymerization in batch and continuous reactors. Macromolecular Reaction Engineering. May 2013. Wiley-VCH Verlag. 205-220


Gonçalves, 
M. A. D., P into, V. D., Dias, R. C. S., Costa, M. R. P. F. N., Aguiar, L. G., Giudici, R. (07/01/2013)

Gel Formation in Aqueous Suspension Nitroxide-Mediated Radical Co-Polymerization of Styrene/Divinylbenzene. Macromolecular Reaction Engineering. 31/07/2012. Wiley-VCH Verlag. 155-175


2012


Kryven, I., Berkenbos, A., Melo, P. A., Kim, D. -M., 
Iedema, P. D. (13/12/2012)
A novel approach to population balance modelling of 
reactive polymer modification leading to branching. Macromolecular Theory and Simulations. February 2013. Wiley-VCH Verlag. 89-106

 
Gonçalves 
MAD, Pinto VD, Dias RCS, Costa M. R. P. F. N. (20/11/2012)

Polymer Reaction Engineering Studies on Smart Hydrogels Formation. Journal of Nanostructure d Polymers and Nanocomposites. 25/06/2012. Adcotec Ltd. 40-45

 
Menz, S. & Latorre, J. C. & Schütte, Ch. & 
Huisinga, W. (18/10/2012)

Hybrid Stochastic-Deterministic Solution of the Chemical Master Equation. Multiscale Modeling and Simulation. Issue 4, 2012. Society for Industrial and Applied Mathematics Publications. 1232-1262

 
Dušek, 
K. & Dušková-Smrčková, M. (20/09/2012)

Modeling of polymer network formation from performed precursors. Macromolecular Reaction Engineering. November 2012. Wiley-VCH Verlag. 426-445

 
Wang, H. & Schütte, Ch. & Zhang, P. (08/08/2012)

Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. August 2012. American Physical Society. 026704

 
Wang, H. & Zhang, P. & Schütte, Ch. (25/07/2012)

On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems. Journal of Chemical Theory and Computation. 11/09/2012. American Chemical Society. 3243-3256

 
Hamzelou, S. & Reyes, Y. & Leiza, J. R. (06/07/2012)

Detailed microstructure investigation of Acrylate/Meth acrylate functional copolymers by kinetic Monte Carlo simulation. Macromolecular Reaction Engineering. August 2012. Wiley-VCH Verlag. 319-329

 
Wang, H. 
& Schütte, Ch. & Delle Site, L. (27/06/2012)

Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion. Journal of Chemical Theory and Computation. 14/08/2012. American Chemical Society. 2878-2887

 
Weiss, M. E. R. & Paulus, F. & Steinhilber, D. & 
Nikitin, A. & Haag, R. & Schütte, Ch. (13/06/2012)

Estimating Kinetic Parameters for the Spontaneous Polymerization of Glycidol at Elevated Temperatures. Macromolecular Theory and Simulations. August 2012. Wiley-VCH Verlag. 470-481

 
Dušek, 
K. & Netopilík, M. & Kratochvíl, P. (22/03/2012)

Nonuniformities of distribution s of molecular weights of grafted polymers. Macromolecule s. 10/04/2012. American Chemical Society. 3240-3246


2011

 

Dušková-Smrčková, M. & Valentov á, H. & Duračková, A. & Dušek, K. (27/09/2011)

Diluent induced cyclization and phase separation in polymer networks. Macromolecular Symposia. September 2011. Wiley-VCH Verlag. 67-76

 
Miguel 
A. D. Gonçalves, Virgínia D. Pint o, Rolando C. S. Dias and Mário Rui P. F. N. Costa. (27/09/2011)

Modeling Studies on the Synthesis of Superabsorbent Hydrogels Using Population Balance Equations. Macromolecular Symposia. 27/09/2011. Wiley-VCH Verlag. 107-125


Gonçalves, 
M. A. D., Dias, R. C. S., Costa, M. R. P. F. N. (31/03/2011)

Kinetic Modeling of the Suspension Copolymerization of Styrene/Divinylbenzene with Gel Formation. Macromolecular Symposia. 2011. Wiley-VCH Verlag. 179-190


2010

 
Gonçalves, M. A. D. & Dias, R. C. 
S. & Costa, M. R. P. F. N. (29/11/2010)

FTIR-ATR monitoring and SEC/RI/MALLS characterization of ATRP synthesized hyperbranched polyacrylates. Macromolecular Symposia. October 2010. Wiley-VCH Verlag. 210-228


Schütte,.Ch., 
Wulkow, M. (23/09/2010)

A Hybrid Galerkin-Monte-Carlo Approach to Higher-Dimensional Population Balances in Polymerization Kinetics. Macromolecular Reaction Engineering. Vol. 4/Issue 9-10. Wiley-VCH Verlag. 562-577


Dias, 
R. C. S., Costa, M. R. P. F. N. (16/07/2010)

Calculation of CLD using population balance equations of generating functions: linear and non-linear ideal controlled radical polymerization. Macromolecular Theory and Simulations. 25/08/2010. Wiley-VCH Verlag. 323-341


Dušková-Smrčková, 
M. & Valentová, H. & Duračková, A. & Dušek, K. (12/07/2010)

Effect of dilution on structure and properties of polyurethane networks. Pregel and postgel cyclization and phase separation. Macromolecules. 10/08/2010. American Chemical Society. 6450-6462

 


Gonçalves, 
M. A. D., Dias, R. C. S., Costa, M. R. P. F. N. (12/07/2010)

Kinetic modeling of hyperbranched polymer synthesis through atom-transfer and nitroxide-mediated radical polymerization of vinyl/divinyl monomers. Chemical Engineering and Technology. 2010. Wiley-VCH Verlag. 1797-1813

 


Gonçalves, M. A. D. & Dias, R. C. 
S. & Costa, M. R. P. F. N. (26/03/2010)

Prediction and experimental characterization of the molecular architecture of FRP and ATRP synthesized polyacrylate networks. Macromolecular Symposia. March 2010. Wiley-VCH Verlag. 1-17

Awards

Zhansaya Sadakbayeva was awarded the Carl Klason Prize for outstanding student presentation at POLYCHAR 20 World (Poster"click here") Forum on Advanced Materials, 26-30 March 2012 Dubrovnik, Croatia. Abstract "click here"