Freezing and collapse of flexible polymers on regular lattices in three dimensions

Vogel, Thomas; Bachmann, Michael; Janke, Wolfhard

doi:10.1103/physreve.76.061803

Cited by 95 publications

(141 citation statements)

References 56 publications

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“…Additional transitions also occur as a consequence of the lattice geometry [42]. The lowest energy conformations of linear polymers with N = L 3 , where L is an integer, are cubic and those…”

Section: Ring Polymers In Solutionmentioning

confidence: 99%

Phase diagrams of knotted and unknotted ring polymers

2012

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Section: Ring Polymers In Solutionmentioning

confidence: 99%

Phase diagrams of knotted and unknotted ring polymers

2012

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“…An energy for bends in the self-avoiding walk can be introduced to take account of this feature. The model of semi-flexible polymers has been investigated mostly in three dimensions [6,7,8]. In particular, Bastolla and Grassberger [6] investigated semi-flexible interacting self-avoiding walks (semiflexible ISAW ) on the cubic lattice, which interact via all nearest-neighbours, as in the θ-point model, and included the bending energy.…”

Section: Introductionmentioning

confidence: 99%

Semi-flexible hydrogen-bonded and non-hydrogen bonded lattice polymers

Krawczyk

Owczarek

Prellberg

2009

Physica A: Statistical Mechanics and its Applications

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We investigate the addition of stiffness to the lattice model of hydrogen-bonded polymers in two and three dimensions. We find that, in contrast to polymers that interact via a homogeneous short-range interaction, the collapse transition is unchanged by any amount of stiffness: this supports the physical argument that hydrogen bonding already introduces an effective stiffness. Contrary to possible physical arguments, favouring bends in the polymer does not return the model's behaviour to that comparable to the semi-flexible homogeneous interaction model, where the canonical θ-point occurs for a range of parameter values. In fact, for sufficiently large bending energies the crystal phase disappears altogether, and no phase transition of any type occurs. We also compare the order-disorder transition from the globule phase to crystalline phase in the semi-flexible homogeneous interaction model to that for the fully-flexible hybrid model with both hydrogen and non-hydrogen like interactions.We show that these phase transitions are of the same type and are a novel polymer critical phenomena in two dimensions. That is, it is confirmed that in two dimensions this transition is second-order, unlike in three dimensions where it is known to be first order. We also estimate the crossover exponent and show that there is a divergent specific heat, finding φ = 0.7(1) or equivalently α = 0.6(2). This is therefore different from the θ transition, for which α = −1/3. *

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“…The existence of the hydrophobic-core collapse renders the folding behavior of a heteropolymer different from crystallization or amorphous transitions of homopolymers [20]. The reason is the disorder induced by the sequence of different monomer types.…”

Section: Thermodynamics Of Heteropolymer Foldingmentioning

confidence: 99%

Mesoscopic Properties of Molecular Folding and Aggregation Processes

Bachmann¹,

Janke²

2008

AIP Conference Proceedings

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Abstract. Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative behavior of the molecular subunits lining up to build chainlike macromolecules. Proteins experience conformational transitions related to thermodynamic phase transitions. For chains of finite length, an important difference of crossovers between conformational (pseudo)phases is, however, that these transitions are typically rather smooth processes, i.e., thermodynamic activity is not necessarily signalized by strong entropic or energetic fluctuations. Nonetheless, in order to understand generic properties of molecular structureformation processes, the analysis of mesoscopic models from a statistical physics point of view enables first insights into the nature of conformational transitions in small systems. Here, we review recent results obtained by means of sophisticated generalized-ensemble computer simulations of minimalistic coarse-grained models.

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Freezing and collapse of flexible polymers on regular lattices in three dimensions

Cited by 95 publications

References 56 publications

Phase diagrams of knotted and unknotted ring polymers

Phase diagrams of knotted and unknotted ring polymers

Semi-flexible hydrogen-bonded and non-hydrogen bonded lattice polymers

Mesoscopic Properties of Molecular Folding and Aggregation Processes

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