Monte Carlo
ثبت نشده
چکیده
In this lecture, we cover the other major method for generating atomic trajectories: the Monte Carlo (MC) approach. Unlike MD, Monte Carlo methods are stochastic in nature—the time progression of the atomic positions proceeds randomly and is not predictable given a set of initial conditions. The dynamic principles by which we evolve the atomic positions incorporate random moves or perturbations of our own design; as such, the dynamics of Monte Carlo trajectories are not representative of the true system dynamics and instead depend on the kinds of random moves that we perform. However, Monte Carlo methods rigorously generate correct thermodynamic properties as they are designed by construction to do so.
منابع مشابه
Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts
Kinetic Monte Carlo simulation was applied to investigation of kinetics and mechanism of oxalic acid degradation by direct and heterogeneous catalytic ozonation. La-containing perovskites including LaFeO3, LaNiO3, LaCoO3 and LaMnO3 was studied as catalyst for oxalic acid ozonation. The reaction kinetic mechanisms of each abovementioned catalytic systems has been achieved. The rate constants val...
متن کاملMonte Carlo Simulation of Multiplication Factor in PIN In0.52Al0.48As Avalanche Photodiodes
In this paper, we calculate electron and hole impactionization coefficients in In0.52Al0.48As using a Monte Carlo modelwhich has two valleys and two bands for electrons and holesrespectively. Also, we calculate multiplication factor for electronand hole initiated multiplication regimes and breakdown voltagein In0.52Al0.48As PIN avalanche photodiodes. To validate themodel, we compare our simulat...
متن کاملApplication of Monte Carlo Simulation in the Assessment of European Call Options
In this paper, the pricing of a European call option on the underlying asset is performed by using a Monte Carlo method, one of the powerful simulation methods, where the price development of the asset is simulated and value of the claim is computed in terms of an expected value. The proposed approach, applied in Monte Carlo simulation, is based on the Black-Scholes equation which generally def...
متن کاملMonte Carlo characterization of photoneutrons in the radiation therapy with high energy photons: a Comparison between simplified and full Monte Carlo models
Background: The characteristics of secondary neutrons in a high energy radiation therapy room were studied using the MCNPX Monte Carlo (MC) code. Materials and Methods: Two MC models including a model with full description of head components and a simplified model used in previous studies were implemented for MC simulations. Results: Results showed 4-53% difference between full and wit...
متن کاملSensitivity Analysis of a Wideband Backward-wave Directional Coupler Using Neural Network and Monte Carlo Method (RESEARCH NOTE)
In this paper sensitivity analysis of a wideband backward-wave directional coupler due to fabrication imperfections is done using Monte Carlo method. For using this method, a random stochastic process with Gaussian distribution by 0 average and 0.1 standard deviation is added to the different geometrical parameters of the coupler and the frequency response of the coupler is estimated. The appli...
متن کاملGyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations
The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...
متن کامل