Search results for "Dynamic Monte Carlo method"
showing 10 items of 83 documents
Spinodal Decomposition in Binary Polymer Blends: Monte Carlo Simulations and Dynamic Mean Field Theory
2001
Using large scale computer simulations we have investigated the interplay between single chain dynamics and the kinetics of phase separation in a symmetric binary polymer blend. In the framework of a coarse grained lattice model — the bond fluctuation model on a three dimensional lattice — we monitor the growth of concentration fluctuations after a quench from the one phase region into the miscibility gap. Chains of 64 effective segments are simulated in a cell of linear dimension L = 160, i.e., each simulation box contains 256 000 particles. The growth rate of composition fluctuations is averaged over 64 realizations of the temperature quench.
Monte Carlo Simulation of Crystal-Liquid Phase Coexistence
2016
When a crystal nucleus is surrounded by coexisting fluid in a finite volume in thermal equilibrium, the thermodynamic properties of the fluid (density, pressure, chemical potential) are uniquely related to the surface excess free energy of the nucleus. Using a model for weakly attractive soft colloidal particles, it is shown that this surface excess free energy can be determined accurately from Monte Carlo simulations over a wide range of nucleus volumes, and the resulting nucleation barriers are completely independent from the size of the total volume of the system. A necessary ingredient of the analysis, the pressure at phase coexistence in the thermodynamic limit, is obtained from the in…
Monte Carlo modelling of the polymer glass transition
1993
We are proposing a lattice model with chemical input for the computer modelling of the polymer glass transition. The chemical input information is obtained by a coarse graining procedure applied to a microscopic model with full chemical detail. We use this information on Bisphenol-A-Polycarbonate to predict it's Vogel-Fulcher temperature out of a dynamic Monte Carlo Simulation. The microscopic structure of the lattice model is that of a genuine amorphous material, and the structural relaxation obeys the time temperature superposition.
New time-dependent Monte Carlo algorithm designed to model three-phase batch reactor processes: applications on 2,4-dinitro-toluene hydrogenation on …
2003
Abstract The hydrogenation of 2,4-dinitro-toluene on a Pd/C catalyst was employed as a test reaction to simulate, by the time-dependent Monte Carlo method, processes occurring in a three-phase batch reactor working at isobar and isotherm conditions. A new time-dependent Monte Carlo algorithm, including an original subroutine useful to reduce the time of the simulations, was developed and implemented in Fortran language. The paper describes the flowchart of the code together with the main technical details and the involved physical and chemical models. Computational characteristics, such as the simulated time to reach surface steady state conditions and the effects of the catalyst morphology…
Local structure analysis of the hard-disk fluid near melting
1997
The local structure of the hard-disk fluid is studied across its melting transition by means of Monte Carlo simulations and measurement of a local order parameter. Evidence for a linear behavior of this quantity in an intermediate density range is found, as well as indications for a possible ensemble difference between constant volume and constant pressure simulations within the presently accessible system sizes.
A new strategy for effective learning in population Monte Carlo sampling
2016
In this work, we focus on advancing the theory and practice of a class of Monte Carlo methods, population Monte Carlo (PMC) sampling, for dealing with inference problems with static parameters. We devise a new method for efficient adaptive learning from past samples and weights to construct improved proposal functions. It is based on assuming that, at each iteration, there is an intermediate target and that this target is gradually getting closer to the true one. Computer simulations show and confirm the improvement of the proposed strategy compared to the traditional PMC method on a simple considered scenario.
Characterization of a cylindrical plastic {\beta}-detector with Monte Carlo simulations of optical photons
2017
V. Guadilla et al. -- 5 pags., 8 figs., tab.
Active controlled structural systems under delta-correlated random excitation: linear and nonlinear case
2006
Abstract Reduction of structural vibration in active controlled dynamical system is usually performed by means of convenient control forces dependent of the dynamic response. In this paper the existent studies will be extended to dynamical systems subjected to non-Gaussian random process accounting for the time delay involved in the application of active control actions. Control forces acting with time-delay effects will be expanded in Taylor series evaluating response statistics by means of the extended Ito differential rule to consider the effects of the non-normality of the input processes. Numerical application provided shows the feasibility of the proposed method to analyze stochastic …
Statistical characterization of self-assembled charged nanoparticle structures
2013
We propose a novel approach for description of dynamics of nanostructure formation for a system consisting of oppositely charged particles. The combination of numerical solution of analytical Bogolyubov–Born–Green–Kirkwood–Yvon (BBGKY) type equation set with reverse Monte Carlo (RMC) method allows us to overcome difficulties of standard approaches, such as kinetic Monte Carlo or Molecular Dynamics, to describe effects of long-range Coulomb interactions. Moreover, this allows one to study the system dynamics on realistic time and length scales. We applied this method to a simple short-range Lenard–Jones (LJ)-like three- (3D) and two-dimensional (2D) system combining the long-range Coulomb an…
Monte Carlo simulation of a lyotropic first-order isotropic-nematic phase transition in a lattice polymer model
1999
We present a Monte Carlo simulation of the bond-fluctuation lattice model, using a Hamiltonian which introduces a change in the conformational statistics of the polymer chains from Gaussian behavior at high temperatures to rigid rod behavior at low temperatures. We do not introduce any attractive interaction between the chains. Upon cooling, the aspect ratio of the chains increases above the critical value for the density employed in the simulation, and we observe an entropically driven phase transition into a nematic phase. We examine this transition quantitatively by a careful finite size scaling study using an optimized cumulant intersection method, and show that the transition is of fir…