Related papers: On the thermal properties of knotted block copolym…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
Low-temperature magnetization curves and thermodynamics of a spin-1/2 Heisenberg octahedral chain with the intraplaquette and monomer-plaquette interactions are examined within a two-component lattice-gas model of hard-core monomers, which…
Exchange interactions in spin systems can give rise to quantum entanglement in the ground and thermal states of the systems. In this paper, we consider a spin tetramer, with spins of magnitude 1/2, in which the spins interact via…
Star polymer is a typical nonlinear macromolecule possessing special thermodynamic behaviors for the existence of a jointing point. The thermodynamic transitions of a single star polymer are systematically studied with bond fluctuation…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…
We consider polymers made of magnetic monomers (Ising or Heisenberg-like) in a good solvent. These polymers are modeled as self-avoiding walks on a cubic lattice, and the ferromagnetic interaction between the spins carried by the monomers…
We study numerically the tightness of prime flat knots in a model of self-attracting polymers with excluded volume. We find that these knots are localised in the high temperature swollen regime, but become delocalised in the low temperature…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Molecular dynamics simulations are used to study the phase behavior of linear multiblock copolymers with two types of monomers, A and B, where the length of the polymer blocks $N_{A}$ and $N_{B}$ ($N_{A}=N_{B}=N$), the number of the blocks…
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by…
Hydrodynamic interactions as modeled by Multi-Particle Collision Dynamics can dramatically influence the dynamics of fully flexible, ring-shaped polymers in ways not known for any other polymer architecture or topology. We show that steady…
We present a hybrid quantum-classical simulation of charge-polaron transport in conjugated polymers. The charge, which couples to the angular rotations of the monomers, is modeled via the time-dependent Schr\"odinger equation, while the…
We study the statistical mechanics of double-stranded semi-flexible polymers using both analytical techniques and simulation. We find a transition at some finite temperature, from a type of short range order to a fundamentally different…
Using a structure-based coarse-grained model of proteins, we study the mechanism of unfolding of knotted proteins through heating. We find that the dominant mechanisms of unfolding depend on the temperature applied and are generally…
We study random copolymers consisted of two kinds of monomers with attraction between similar kinds. The mean field analysis of this system indicates a continuous phase transition into a phase with periodic microdomain structure. It is…
Stacking interactions in single stranded nucleic acids give rise to configurations of an annealed rod-coil multiblock copolymer. Theoretical analysis identifies the resulting signatures for long homopolynucleotides: A non monotonous…
Topological constraints can affect both equilibrium and dynamic properties of polymer systems, and can play a role in the organization of chromosomes. Despite many theoretical studies, the effects of topological constraints on the…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…
The viscous flow of polymer chains in dense melts is dominated by topological constraints whenever the single chain contour length, N, becomes larger than the characteristic scale Ne, defining comprehensively the macroscopic rheological…