Particle In Cell Simulation of Combustion Synthesis of TiC Nanoparticles

TL;DR

This paper introduces a coupled continuum-discrete simulation model to study the self-propagating combustion synthesis of TiC nanoparticles, capturing temperature evolution, particle reactions, and nanoparticle formation in a 2D system.

Contribution

The paper presents a novel integrated particle-in-cell and molecular dynamics model for simulating TiC nanoparticle synthesis during combustion, combining thermal and chemical processes in a 2D framework.

Findings

Model successfully simulates TiC nanoparticle formation.

Temperature and reaction dynamics are accurately captured.

Demonstrative examples validate the model's effectiveness.

Abstract

A coupled continuum-discrete numerical model is presented to study the synthesis of TiC nanosized aggregates during a self-propagating combustion synthesis (SHS) process. The overall model describes the transient of the basic mechanisms governing the SHS process in a two-dimensional micrometer size geometry system. At each time step, the continuum (micrometer scale) model computes the current temperature field according to the prescribed boundary conditions. The overall system domain is discretized with a desired number of uniform computational cells. Each cell contains a convenient number of computation particles which represent the actual particles mixture. The particle-in-cell (discrete) model maps the temperature field from the (continuum) cells to the respective internal particles. Depending on the temperature reached by the cell, the titanium particles may undergo a solid-liquid transformation. If the distance between the carbon particle and the liquid titanium particles is within a certain tolerance they will react and a TiC particle will be formed in the cell. Accordingly, the molecular dynamic method will update the location of all particles in the cell and the amount of transformation heat accounted by the cell will be entered into the source term of the (continuum) heat conduction equation. The new temperature distribution will progress depending on the cells which will time-by-time undergo the chemical reaction. As a demonstration of the effectiveness of the overall model some paradigmatic examples are shown.