Search results for " Monte Carlo"
showing 10 items of 400 documents
Monte Carlo Simulations of Polymer Systems
1988
The impact of Monte Carlo “computer experiments” in polymer physics is described, emphasizing three examples taken from the author’s research group. The first example is a test of the classical Flory—Huggins theory for polymer mixtures, including a discussion of cricital phenomena. Also “technical aspects” of such simulations (“grand-canonical” ensemble, finite—size scaling, etc.) are explained briefly. The second example refers to configurational statistics and dynamics of chains confined to cylindrical tubes; the third example deals with the adsorption of polymers at walls. These simulations check scaling concepts developed along the lines of de Gennes.
Monte Carlo Simulations in Polymer Science
2012
Monte Carlo methods are useful for computing the statistical properties of both single macromolecules of various chemical architectures and systems containing many polymers (solutions, melts, blends, etc.). Starting with simple models (lattice models such as the self-avoiding walk or the bond fluctuation model, as well as coarse-grained or chemically realistic models in the continuum) various algorithms exist to generate conformations typical for thermal equilibrium, but dynamic Monte Carlo methods can also model diffusion and relaxation processes (as described by the Rouse and the reptation models for polymer melt dynamics). Limitations of the method are explained, and also the measures to…
Monte Carlo Simulation of Langmuir Monolayer Models
1998
We study a coarse grained, continuum model for Langmuir monolayers, i.e., monolayers of amphiphilic molecules on a polar substrate. The amphiphiles are represented by stiff chains of beads with one end grafted to a planar surface. Monte Carlo Simulations at constant pressure have been performed, using simulation boxes of variable size and variable shape. A number of techniques have been explored in order to obtain an efficient simulation algorithm. We discuss the resulting phase diagram, characterize the different phases, and analyze the conditions, under which they can be found.
Monte Carlo Simulations of Growth Kinetics and Phase Transitions at Interfaces: Some Recent Results
1991
ABSTRACTIn the first part Monte Carlo studies of the kinetics of multilayer adsorption (without screening) are described. The approach to the jamming coverage in each layer is asymptotically exponential. The jamming coverages approach the infinite-layer limit value according to a power law. In the second part, studies of phase transitions in two dimensional fluids are reviewed. With a combination of Monte Carlo and finite size scaling block analysis techniques, accurate values are obtained for the critical temperatures, coexistence densities and the compressibilities of an adsorbed fluid layer in an NVT ensemble.
Isotropic–isotropic phase separation in mixtures of rods and spheres: Some aspects of Monte Carlo simulation in the grand canonical ensemble
2008
Abstract In this article we consider mixtures of non-adsorbing polymers and rod-like colloids in the isotropic phase, which upon the addition of polymers show an effective attraction via depletion forces. Above a certain concentration, the depletant causes phase separation of the mixture. We performed Monte Carlo simulations to estimate the phase boundaries of isotropic–isotropic coexistence. To determine the phase boundaries we simulated in the grand canonical ensemble using successive umbrella sampling [J. Chem. Phys. 120 (2004) 10925]. The location of the critical point was estimated by a finite size scaling analysis. In order to equilibrate the system efficiently, we used a cluster move…
Adatom Island Diffusion on Metal Fcc(100) Surfaces
2001
We study the energetics and atomic mechanisms of diffusion of adatom islands on fcc(100) metal surfaces. For small islands, we perform detailed microscopic calculations using semi-empirical embedded-atom model and glue potentials in the case of Cu and Al, respectively. Combining systematic saddle-point search methods and molecular statics simulations allows us to find all the relevant transition paths for island motion. In particular, we demonstrate that there are novel many-body mechanisms such as internal row shearing which can, in some cases, control the island dynamics. Next, we show how using the master equation formalism, diffusion coefficients for small islands up to about five atoms…
Quantum Monte Carlo study of insulating state in NaV2O5
2003
Abstract Quantum Monte Carlo (QMC) methods are being increasingly used as complements to Hartree–Fock (HF) methods for computing the electronic structure of molecules and materials. We investigate the nature of the insulating state driven by electronic correlations in the ladder compound NaV 2 O 5 ; considered as a quarter-filled system. We use an extended Hubbard model (EHM) to study the role of on-site and inter-site Coulomb interaction. It is found that the insulating state in the charge-disordered phase of this compound take origin from the transfer of spectral density and dynamical fluctuations. Our calculation allows us also, to understand the origin of the insulating states above T C…
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
2020
The measurements of Sr K-edge XAFS were performed under the approval of Proposal No. 97G042 of Photon Factory (KEK) and partially supported by the Research Grants of Hirosaki University. This work was supported by Bruce Ravel providing data for BTO. Boby Joseph acknowledges IISc Bangalore and ICTP Trieste for financial support through the award of the IISc-ICTP fellowship.
Monte Carlo estimation of transverse and longitudinal correlation functions in the model
2010
Abstract Monte Carlo simulations of the three-dimensional O ( 4 ) model in the ordered phase are performed to study the Goldstone mode effects. Our data show a distinct scaling region, where the Fourier-transformed transverse correlation function behaves as ∝ k − λ ⊥ with λ ⊥ 2 ( λ ≃ 1.95 ), in disagreement with the standard theoretical prediction λ ⊥ = 2 .
Economic comparison between offshore and inshore aquaculture production systems of European sea bass in Italy
2014
Abstract Offshore production system is predicted to increase in the near future driven by the lack of coastal space and lower environmental impacts. The aim of this paper has been to evaluate the economic performance of offshore production system respect to inshore one, by comparing net present value (NPV), discounted payback time (DPBT) and internal rate of return (IRR) of two Italian mariculture farms that produce European sea bass. Results showed a better economic profitability of offshore farm, even if sensitivity analysis revealed that financial indicators of both aquaculture production systems have been very sensitive to market condition changes. So, offshore production system could r…