15 research outputs found
A review of Monte Carlo simulations of polymers with PERM
In this review, we describe applications of the pruned-enriched Rosenbluth
method (PERM), a sequential Monte Carlo algorithm with resampling, to various
problems in polymer physics. PERM produces samples according to any given
prescribed weight distribution, by growing configurations step by step with
controlled bias, and correcting "bad" configurations by "population control".
The latter is implemented, in contrast to other population based algorithms
like e.g. genetic algorithms, by depth-first recursion which avoids storing all
members of the population at the same time in computer memory. The problems we
discuss all concern single polymers (with one exception), but under various
conditions: Homopolymers in good solvents and at the point, semi-stiff
polymers, polymers in confining geometries, stretched polymers undergoing a
forced globule-linear transition, star polymers, bottle brushes, lattice
animals as a model for randomly branched polymers, DNA melting, and finally --
as the only system at low temperatures, lattice heteropolymers as simple models
for protein folding. PERM is for some of these problems the method of choice,
but it can also fail. We discuss how to recognize when a result is reliable,
and we discuss also some types of bias that can be crucial in guiding the
growth into the right directions.Comment: 29 pages, 26 figures, to be published in J. Stat. Phys. (2011
The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study
Conformational changes and dynamics during adsorption of macromolecules with different degree of polymerization studied by Monte Carlo simulations
[EN] Dynamics of multilayer adsorption of macromolecules with different degree of polymerization is studied by coarse¿grained Monte Carlo simulations, focusing on both the interface macromolecule¿surface and chain¿chain interaction in and out of equilibrium conditions. The interfacial interaction between the solid flat surface and the macromolecules is modeled by means of a Lennard¿Jones potential, and inter¿ and intrachain interactions are simulated using bond angle, bond length, and Lennard¿Jones potentials. The results show that local and conformational motions near the glass transition temperature promote configurations with minimal energy, which induce better space efficiency and favor aligned conformations at the interface. In this context, it is also found that restriction of movement, together with the connectivity effect exerted by the partially adsorbed segments, leads to a range of chain lengths that maximizes the molecular groups adsorbed.The support from the Ministry of Economy and Competitiveness-Spain
through the Project No. MAT2015-69315-C3-1-R (including the FEDER
financial support) is gratefully acknowledged. CIBER-BBN is an initiative
funded by the VI National R&D&I Plan 2008 2011, Iniciativa Ingenio
2010, Consolider Program. CIBER Actions are financed by the Instituto de
Salud CarlosIII with assistance from the European Regional Development
FundSabater I Serra, R.; Torregrosa Cabanilles, C.; Meseguer Dueñas, JM.; Gómez Ribelles, JL.; Molina Mateo, J. (2018). Conformational changes and dynamics during adsorption of macromolecules with different degree of polymerization studied by Monte Carlo simulations. Macromolecular Theory and Simulations. 27(4):1-10. https://doi.org/10.1002/mats.201800012S110274Wiśniewska, M., Chibowski, S., & Urban, T. (2009). Adsorption and thermodynamic properties of the alumina–polyacrylic acid solution system. Journal of Colloid and Interface Science, 334(2), 146-152. doi:10.1016/j.jcis.2009.03.006Roiter, Y., & Minko, S. (2005). AFM Single Molecule Experiments at the Solid−Liquid Interface: In Situ Conformation of Adsorbed Flexible Polyelectrolyte Chains. Journal of the American Chemical Society, 127(45), 15688-15689. doi:10.1021/ja0558239Chung, Y. S., Yoo, S. H., & Kim, C. K. (2009). 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A grazing incidence neutron spin echo study of near surface dynamics in p(MEO2MA-co-OEGMA) copolymer brushes
Surface-attached architectures of p(MEO2MA-co-OEGMA) copolymers are thermoresponsive PEG analogues with potential applications in biotechnology and medicine. In this respect, structure and dynamics of polymer brushes made of these copolymers are of great interest. In this work, the near surface dynamics of a p(MEO2MA-co-OEGMA) brush with a height of 250 nm was investigated with neutron spin echo spectroscopy under grazing incidence (GINSES) conditions. The brush dynamics was studied at two penetration depths of the neutrons. An influence of the distance from the confining surface on the collective diffusion was found. For the first time, the experiment demonstrates the feasibility of studying thermal fluctuations of macromolecules at a single planar liquid/solid interface by neutron spin echo spectroscopy under grazing incidence