Monte expanded-ensemble

Lyubartsev A P, MartsInovskI A A, Shevkunov S V and Vorontsov-Velyamlnov P N 1992 New approach to Monte Carlo calculation of the free-energy—method of expanded ensembles J. Chem. Phys. 96... 

A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov and P. N. Vorontsov-Velyaminov (1992) New Approach to Monte-Carlo Calculation of the Free-Energy - Method of Expanded Ensembles. J. Chem. Phys. 96, p. 1776 E. Marinari and G. Parisi (1992) Simulated Tempering - A New Monte-Carlo Scheme. Europhysics Lett. 19, p. 451... 

This chapter is organized as follows. In section 1.1, we introduce our notation and present the details of the molecular and mesoscale simulations the expanded ensemble-density of states Monte Carlo method,and the evolution equation for the tensor order parameter [5]. The results of both approaches are presented and compared in section 1.2 for the cases of one or two nanoscopic colloids immersed in a confined liquid crystal. Here the emphasis is on the calculation of the effective interaction (i.e. potential of mean force) for the nanoparticles, and also in assessing the agreement between the defect structures found by the two approaches. In section 1.3 we apply the mesoscopic theory to a model LC-based sensor and analyze the domain coarsening process by monitoring the equal-time correlation function for the tensor order parameter, as a function of the concentration of adsorbed nanocolloids. We present our conclusions in Section 1.4. 

Chem. Phys., 96, 1776 (1992). New Approach to Monte Carlo Calculation of the Free Energy Method of Expanded Ensembles. 

Rutledge, G.C. Khare, A.A. Chemical potential of aromatic compounds in pure n-alkanes using expanded ensemble Monte Carlo simulations. J. Phys. Chem. B 2000, 104 (15), 3639-3644. 

Thermodynamic Integration Versus Expanded Ensemble and Replica-Exchange Monte Carlo Simulation... 

Within each interval, we use an expanded ensemble technique to explore the sampling points and configurations between neighboring intervals are swapped via replica-exchange Monte Carlo moves [118]. The partition fimction, takes the form ... 

Figure 5.6 Illustration of the discretization of the integration path into Mr = 7 overlapping intervals. A configuration (replica) is asscxriated with each interval. Each interval, in turn, is comprised of four states of an expanded ensemble. Expanded-ensemble Monte Carlo moves that change the values of XN and % N within one interval are indicated by horizontal...

Figure 5.7 Evolution of the ordering field, XN, in the course of the expanded ensemble simulation along both branches. The system parameters are identical to Figure 5.5. Smart Monte Carlo moves are used to update the molecular conformations. The local segment motion gives rise to Rouse-like dynamics for all but the very first Monte Carlo steps. Time is measured in units of the Rouse-time of the...

Esoobedo F A and de Pablo J J 1996 Expanded grand oanonioal and Gibbs ensemble Monte Carlo simulation of polymers J. Chem. Phys. 105 4391-4... 

This review discusses a newly proposed class of tempering Monte Carlo methods and their application to the study of complex fluids. The methods are based on a combination of the expanded grand canonical ensemble formalism (or simple tempering) and the multidimensional parallel tempering technique. We first introduce the method in the framework of a general ensemble. We then discuss a few implementations for specific systems, including primitive models of electrolytes, vapor-liquid and liquid-liquid phase behavior for homopolymers, copolymers, and blends of flexible and semiflexible... 

---