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The Cooperative Motion Algorithm is an efficient lattice method to simulate dense polymer systems and is often used with two different criteria to generate a Markov chain in the configuration space. While the first method is the well-established Metropolis algorithm, the other one is an heuristic algorithm which needs justification. As an introductory step towards justification for the 3D lattice polymers, we study a simple system which is the binary equimolar uid on a 2D triangular lattice. Since all lattice sites are occupied only selected type of motions are considered, such the vacancy movements, swapping neighboring lattice sites (Kawasaki dynamics) and cooperative loops. We compare both methods, calculating the energy as well as heat capacity as a function of temperature. The critical temperature, which was determined using the Binder cumulant, was the same for all methods with the simulation accuracy and in agreement with the exact critical temperature for the Ising model on the 2D triangular lattice. In order to achieve reliable results at low temperatures we employ the parallel tempering algorithm which enables simultaneous simulations of replicas of the system in a wide range of temperatures.
We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is applied to a
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system in questi
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate config
We present a novel Ensemble Monte Carlo Growth method to sample the equilibrium thermodynamic properties of random chains. The method is based on the multicanonical technique of computing the density of states in the energy space. Such a quantity is
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through atomic-displa