Comparison of the Adsorption Transition for Grafted and Nongrafted Polymers

We compare the thermodynamic behavior of a finite single nongrafted polymer near an attractive substrate with that of a polymer grafted to that substrate. After we recently found first-order-like signatures in the microcanonical entropy at the adsorption transition in the nongrafted case, and given the fact that many studies on polymer adsorption in the past have been performed for grafted polymers, the question arises, to what extent and in what way does grafting change the nature of the adsorption transition? This question is tackled here using a coarse-grained off-lattice polymer model and covers not only the adsorption transition but also all other transitions a single polymer near an attractive substrate of varying strengths undergoes. Because of the impact of grafting especially on the translational but also on the conformational entropy of desorbed chains, the adsorption transition is affected the strongest. Our results are obtained by a combined canonical and microcanonical analysis of parallel tempering Monte Carlo data.Comment: 8 pages, 6 figure

Adsorption of polymers at nanowires

Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer conformations, amongst which are spherical droplets attached to the wire and monolayer tubes surrounding it. We identify adsorption temperatures and the type of the transition between adsorbed and desorbed structures depending on the substrate attraction strength.Comment: Proceedings of the Computational Physics Conference CCP 2010, Jun 23-27, 2010, Trondheim, Norwa

Unique Compact Representation of Magnetic Fields using Truncated Solid Harmonic Expansions

Precise knowledge of magnetic fields is crucial in many medical imaging applications like magnetic resonance imaging or magnetic particle imaging (MPI) as they are the foundation of these imaging systems. For the investigation of the influence of field imperfections on imaging, a compact and unique representation of the magnetic fields using real solid spherical harmonics, which can be obtained by measuring a few points of the magnetic field only, is of great assistance. In this manuscript, we review real solid harmonic expansions as a general solution of Laplace's equation including an efficient calculation of their coefficients using spherical t-designs. We also provide a method to shift the reference point of an expansion by calculating the coefficients of the shifted expansion from the initial ones. These methods are used to obtain the magnetic fields of an MPI system. Here, the field-free-point of the spatial encoding field serves as unique expansion point. Lastly, we quantify the severity of the distortions of the static and dynamic fields in MPI by analyzing the expansion coefficients.Comment: 25 page

Monte Carlo simulations of the HP model (the "Ising model" of protein folding)

Using Wang-Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free chains these proteins are known to first undergo a collapse "transition" to a globule state followed by a second "transition" into a native state. When placed in the proximity of an attractive surface, there is a competition between surface adsorption and folding that leads to an intriguing sequence of "transitions". These transitions depend upon the relative interaction strengths and are largely inaccessible to "standard" Monte Carlo methods.Comment: 6 pages, 6 figures. Article in press. To be published in Computer Physics Communications (2011

Systematic Microcanonical Analyses of Polymer Adsorption Transitions

In detailed microcanonical analyses of densities of states obtained by extensive multicanonical Monte Carlo computer simulations, we investigate the caloric properties of conformational transitions adsorbing polymers experience near attractive substrates. For short chains and strong surface attraction, the microcanonical entropy turns out to be a convex function of energy in the transition regime, indicating that surface-entropic effects are relevant. Albeit known to be a continuous transition in the thermodynamic limit of infinitely long chains, the adsorption transition of nongrafted finite-length polymers thus exhibits a clear signature of a first-order-like transition, with coexisting phases of adsorbed and desorbed conformations. Another remarkable consequence of the convexity of the microcanonical entropy is that the transition is accompanied by a decrease of the microcanonical temperature with increasing energy. Since this is a characteristic physical effect it might not be ignored in analyses of cooperative macrostate transitions in finite systems.Comment: 8 pages, 6 figure