The hierarchical organization and universal scaling framework of branched macromolecules are investigated using large-scale Monte Carlo simulations. By employing both the pruned-enriched Rosenbluth method (PERM) on simple cubic lattices and the bond fluctuation model with an optimized equilibration algorithm, this work spans from fundamental scaling tests to complex architecture characterization across diverse solvent environments.

• Universal Scaling and Solvent Effects: Systematic testing of theoretical predictions for homopolymer and copolymer brushes across good and theta solvent conditions. This work compairs results with theoretical scattering functions to define the crossover from rod-like behavior to self-avoiding walk statistics.

 "Understanding the Multiple Length Scales Describing the Structure of Bottle-Brush Polymers by Monte Carlo Simulation Methods", Macromol. Theory & Simul., 20, 510 (2011).

"Computer Simulation of Bottle Brush Polymers with Flexible Backbone: Good Solvent versus Theta Solvent Conditions", J. Chem. Phys. 135, 164903 (2011).

"Structure of Bottle-Brush Polymers in Solutions: a Monte Carlo Test of  Models for the Scattering Function", J. Chem. Phys, 129, 204904 (2008).

"One- and Two-Component Bottle-Brush Polymers: Simulations Compared to Theoretical Predictions",  Macromol. Theory & Simul. 16, 660 (2007). 

• Development of Efficient Monte Carlo Algorithms:Introduction of a fast equilibration algorithm based on the bond fluctuation model and generalization of the application of the pruned-enriched Rosenbluth method (PERM) to handle the high density and complex architecture of bottle-brush polymers. These methods extend the accessible range of backbone and side-chain lengths

"New Development of Monte Carlo Techniques for Studying Bottle-Brush Polymers ", Phys. Proc. 15,  44 (2011). Proceedings of the 24nd Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics, Feb 21-25, 2011, Athens, Georgia, USA)

"A Fast Monte Carlo Algorithm for Studying Bottle-Brush Polymers", Comp. Phys. Comm. 182, 2115 (2011).
 

• Internal Architecture and Experimental Validation: Characterization of internal length scales, including backbone persistence length and radial monomer density profiles. By comparing simulations with experimental Small-Angle Neutron Scattering (SANS), this work proves that the radial density profile follows a power-law decay rather than the commonly assumed Gaussian distribution.

"Characteristic Length Scales and Radial Monomer Density Profiles of Molecular Bottle-Brushes: Simulation and Experiment", Macromolecules 43, 1592 (2010)

• Intramolecular Phase Separation: Investigation of two-component and copolymer systems reveals that side-chain incompatibility and backbone constraints prevent sharp phase transitions. Instead, these systems exhibit a tunable length scale of microphase-separated domains along the backbone.

"Phase Transitions and Relaxation Processes in Macromolecular Systems: The Case of Bottle-Brush Polymers", John von Neumann Institute for Computing NIC Symposium 2010 Proceedings, 24 - 25 February 2010 | J&uumel;lich, Germany, M&uumel;nster, G. (Hrsg.), Wolf, D. Kremer, M., Forschungszentrum J&uumel;lich Zentralbibliothek, Verlag, IAS Series 3, pp. 263-270 (2010). e-print: arxiv:0910.4309.

"Intramolecular phase separation of copolymer "bottle brushes": No sharp phase transition but a tunable length scale", Europhys. Lett. 76, 526-532 (2006).