Chain length dependence of the state diagram of a single stiff-chain macromolecule: Theory and Monte Carlo simulation

Abstract

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Statistical mechanics of aggregation and crystallization for semiflexible polymers

“…The single chain exhibits a very weak coil-globule collapse transition (shoulder near T ≈ 0.88), whereas the crystallization near T ≈ 0.24 is a pronounced, separate process. The thermodynamic phase behavior of single semiflexible polymers in solvent has already been subject of numerous studies, with particular focus on stiffness and finite chain length effects [8][9][10], where it was shown that the globule-solid transition is more influenced by stiffness effects than the coil-globule transition. In particular, for longer chains, it was found that, depending on the stiffness, single collapsed semiflexible polymers form spherical, ellipsoidal, and disklike globules, as well as toroids [10].…”

“…The thermodynamic phase behavior of single semiflexible polymers in solvent has already been subject of numerous studies, with particular focus on stiffness and finite chain length effects [8][9][10], where it was shown that the globule-solid transition is more influenced by stiffness effects than the coil-globule transition. In particular, for longer chains, it was found that, depending on the stiffness, single collapsed semiflexible polymers form spherical, ellipsoidal, and disklike globules, as well as toroids [10]. Our first result for the semiflexible multiple-chain system read off from Fig.1(a) is that aggregation and collapse are not separate processes (near T ≈ 0.97), similar to the corresponding heteropolymer system [1,2].…”

Monte Carlo simulations of a semi-flexible polymer chain: a first glance

“…Monte Carlo methods have shown great promise in studying polymer conformation problems [1]. In particular, a wide variety of Monte Carlo methods have been applied to single chain polymer systems that include flexibility [2][3][4]. Many of these types of studies consider the bond fluctuation model [5], in which the monomer positions are confined to a lattice.…”

Conformational properties of rigid-chain amphiphilic macromolecules: The phase diagram

“…One of the most rigid natural macromolecules is the DNA double helix. It is not surprising that rodlike macromolecules have been an object of close scientific interest over the last decades and this interest is not passing [1][2][3][4][5][6][7][8][9][10][11].A very interesting feature of rodlike macromolecules is their ability to form globules of a sophisticated shape. For example, it is known that the DNA double helix coils up into a toroidal structure in vivo, occurring in phage capsules, and in vitro during compaction in multivalent ion and surfactant solutions [12][13][14][15][16][17][18][19][20][21] of globules, of rigid-chain macromolecules is the rodlike globule in which the chain simply folds several times.…”

“…For example, it is known that the DNA double helix coils up into a toroidal structure in vivo, occurring in phage capsules, and in vitro during compaction in multivalent ion and surfactant solutions [12][13][14][15][16][17][18][19][20][21] of globules, of rigid-chain macromolecules is the rodlike globule in which the chain simply folds several times. Rodlike globules coexist with toroidal globules [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]. In theoretical studies and computer simulations of rigid-chain macromolecules, homopolymer macromolecules with persistent and freely jointed mechanisms of flexibility have usually been considered [1][2][3][4][5][6][7][8][9][10][11].…”