Self-diffusion in a triple-defect A-B binary system: Monte Carlo simulation
نویسندگان
چکیده
منابع مشابه
Diffusion Microscopist Simulator: A General Monte Carlo Simulation System for Diffusion Magnetic Resonance Imaging
This article describes the development and application of an integrated, generalized, and efficient Monte Carlo simulation system for diffusion magnetic resonance imaging (dMRI), named Diffusion Microscopist Simulator (DMS). DMS comprises a random walk Monte Carlo simulator and an MR image synthesizer. The former has the capacity to perform large-scale simulations of Brownian dynamics in the vi...
متن کاملA New Approach for Monte Carlo Simulation of RAFT Polymerization
In this work, based on experimental observations and exact theoretical predictions, the kinetic scheme of RAFT polymerization is extended to a wider range of reactions such as irreversible intermediate radical terminations and reversible transfer reactions. The reactions which have been labeled as kinetic scheme are the more probable existing reactions as the theoretical point of view. The ...
متن کاملMonte Carlo simulation algorithm for B-DNA
Understanding the structure-function relationship of biomolecules containing DNA has motivated experiments aimed at determining molecular structure using methods such as small-angle X-ray and neutron scattering (SAXS and SANS). SAXS and SANS are useful for determining macromolecular shape in solution, a process which benefits by using atomistic models that reproduce the scattering data. The var...
متن کاملMonte Carlo simulation of Fickian diffusion in the critical region
In this article we describe a novel, phenomenologically based computer simulation approach for studying relaxation dynamics in fluid systems. The method utilizes an ensemble consisting of two isothermal chambers initially separated by an impermeable partition. The fluid configurations in each chamber are initially pre-equilibrated at densities r̄1« and r̄2« respectively, where r̄ reflects an avera...
متن کاملMonte Carlo Simulation of Methanol Diffusion in Critical Media
The diffusion behavior of methanol in different critical media (n-pentane, n-hexane, n-heptane and acetone) was investigated by the Monte Carlo (MC) method. From the simulation results, the diffusion constant of methanol molecule in the critical n-hexane is much larger than those in n-pentane, n-heptane and acetone. By analyzing the microscopic configurations of the critical mixtures, it is fou...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2020
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2019.109316