One-step random-walk process of nanoparticles in cement-based materials  

基于一步随机游走法预测纳米颗粒在水泥基材料中的迁移

作　　者：Ali BAHARI Aref SADEGHI-NIK Elena CERRO-PRADA Adel SADEGHI-NIK Mandana ROODBARI Yan ZHUGE 

机构地区：[1]Department of Physics,University of Mazandaran,Babolsar,Iran [2]Young Researchers and Elite Club,Sari Branch,Islamic Azad University,Sari,Iran [3]Department of Civil Engineering,Universidad Politécnica de Madrid,Madrid,Spain [4]Department of Civil Engineering,University of South Australia,Adelaide,Australia

出　　处：《Journal of Central South University》2021年第6期1679-1691,共13页中南大学学报（英文版）

基　　金：Project(93021714)supported by the Iran National Science Foundation。

摘　　要：Efficient modelling approaches capable of predicting the behavior and effects of nanoparticles in cement-based materials are required for conducting relevant experiments.From the microstructural characterization of a cement-nanoparticle system,this paper investigates the potential of cell-based weighted random-walk method to establish statistically significant relationships between chemical bonding and diffusion processes of nanoparticles within cement matrix.LaSr_(0.5)C_(0.5)O_(3)(LSCO)nanoparticles were employed to develop a discrete event system that accounts for the behavior of individual cells where nanoparticles and cement components were expected to interact.The stochastic model is based on annihilation(loss)and creation(gain)of a bond in the cell.The model considers both chemical reactions and transport mechanism of nanoparticles from cementitious cells,along with cement hydration process.This approach may be useful for simulating nanoparticle transport in complex 2D cement-based materials systems.有效的建模方法对于相关实验中预测水泥基材料中纳米颗粒的行为和作用非常重要。根据水泥-纳米颗粒系统的微观结构特征,研究了基于单元格加权随机游走法的化学键与纳米颗粒在水泥基体内扩散过程之间建立统计学关系的可行性。LaSr_(0.5)C_(0.5)O_(3)(LSCO)纳米颗粒被用于开发离散系统,该系统考虑了纳米颗粒和水泥材料可能相互作用的每个单元反应。该随机模型是基于单元键的湮灭(损失)和产生(获得)建立的,并同时考虑了水泥基中纳米颗粒的化学反应和传输机理,以及水泥的水化过程。该方法可用于模拟复杂的基于二维水泥基材料中纳米粒子的迁移。

关 键 词：Markov chain Monte Carlo random-walk method Fokker-Planck equation LaSr_(0.5)C_(0.5)O_(3)(LSCO) CEMENT nanoparticle incorporation 

分 类 号：TB383.1[一般工业技术—材料科学与工程] TQ172.1[化学工程—水泥工业]