Related papers: Phase transition to bundles of flexible supramolec…
We study the different phases and the phase transitions in a system of $Y$-shaped particles, examples of which include Immunoglobulin-G and trinaphthylene molecules, on a triangular lattice interacting exclusively through excluded volume…
We identify a one-dimensional supersolid phase in a binary mixture of near-hardcore bosons with weak, local inter-species repulsion. We find realistic conditions under which such a phase, defined here as the coexistence of…
When a fluid that undergoes a vapor to liquid transition in the bulk is confined to a long cylindrical pore, the phase transition is shifted (mostly due to surface effects at the walls of the pore) and rounded (due to finite size effects).…
We apply the static auxiliary field Monte Carlo approach to study phase correlations of the pairing fields in a microscopic model with spin-singlet pairing interaction. We find that the short- and long-range phase correlations are well…
An infinite hierarchy of layering transitions exists for model polymers in solution under poor solvent or low temperatures and near an attractive surface. A flat histogram stochastic growth algorithm known as FlatPERM has been used on a…
Hard-core bosons on a triangular lattice with nearest neighbor repulsion are a prototypical example of a system with supersolid behavior on a lattice. We show that in this model the physical origin of the supersolid phase can be understood…
The ground-state properties of spin polarized hydrogen H$\downarrow$ are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H$\downarrow$-H$\downarrow$ interatomic potential we have studied…
We review recent simulation studies of interfaces between immiscible homopolymer phases. Special emphasis is given to the presentation of efficient simulation techniques and powerful methods of data analysis, such as the analysis of…
Using quantum Monte Carlo simulations, we investigate the finite-temperature phase diagram of hard-core bosons (XY model) in two- and three-dimensional lattices. To determine the phase boundaries, we perform a finite-size-scaling analysis…
We study the phase transition of a star-shaped superconductor, which covers smoothly the range from zero to two dimensions with respect to the superconducting coherence length. Detailed measurements and numerical calculations show that the…
Various phase transitions in models for coupled charge-density waves are investigated by means of the $\epsilon$-expansion, mean-field theory, and Monte Carlo simulations. At zero temperature the effective action for the system with…
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…
Conformation-dependent design of polymer sequences can be considered as a tool to control macromolecular self-assembly. We consider the monomer unit sequences created via the modification of polymers in a homogeneous melt in accordance with…
Many soft-matter and biophysical systems are composed of monomers which reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crystal ordering…
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic…
We have analyzed the equilibrium response of chain molecules to stretching. For a homogeneous sequence of monomers, the induced transition from compact globule to extended coil below the $\theta$-temperature is predicted to be sharp. For…
The numerical simulation of strongly first-order phase transitions has remained a notoriously difficult problem even for classical systems due to the exponentially suppressed (thermal) equilibration in the vicinity of such a transition. In…
We develop the hybrid Monte Carlo method for simulations of single off-lattice polymer chains. We discuss implementation and choice of simulation parameters in some detail. The performance of the algorithm is tested on models for…
A supersolid is a system that presents long-range order and shear rigidity as a solid but which also supports a non-dissipative superflow as a superfluid. From an effective perspective, supersolids are identified with phases of matter that…
We have performed parallel tempering Monte Carlo simulations using a simple continuum heteropolymer model for proteins. All ten heteropolymer sequences which we have studied have shown first-order transitions at low temperature to ordered…