MODELLING AND SIMULATION OF SILICON NANOPARTICLE FORMATION

IN HIGH TEMPERATURE REACTOR

1. ABSTRACT

Silicon (Si) is one of the most abundant elements in the earths crust, second only to
oxygen. Silicon is most important compound occurring in nature as sand and quartz
which used primarily in the production of glass, fused quartz and crystal. Today ,
through the revolution of nanotechnology, silicon nanoparticles are considered an
important material for a wide range of practical application such as addictive on
plastic and rubber to improve their mechanical properties. Rubber toughening and
scratch resistance of polymer coating are some example for environmental
application. Silicon nanoparticles have been used as additive in concrete to reduce
the cement content in concrete mixture.
Gas-phase, laser and plasma synthesis are the most common methods by which
silicon nanoparticles are manufactured. In general, these processes begin with
silane (SiH4), which is decomposed by thermal, laser or microwave radiation into the
eventual nanoparticle product. A variety of models have been proposed to describe
this transformation. These models often contain unknown or low-confidence
parameters. Systematic parameter estimation techniques can then be employed to
arrive at better values for these quantities, based on available experimental data.
This study will be focused on investigating the use of population balance model to
simulate the formation of silicon nanoparticles in high temperature reactor, the
particle size diameter of the outlet particle will be controlled while the generator
signal will be disturbance.

2. INTRODUCTION

It was not until the late 80s that the term nanotechnology entered the scientific
vernacular. Since then, the field has rapidly sub-divided and multiplied in size, like
doomsday-bringing grey goo. One of the biggest and possibly most well-known
areas of nanotechnology research is that which focuses on nanoparticles, defined as
particles of diameter 1100 nm[6]. Nanoparticles are viewed by many as
fundamental building blocks of nanotechnology. They are the starting point for many
bottom-up approaches for preparing nanostructured materials and devices. As such,
their synthesis is an important component of rapidly growing research

efforts

in

nanoscale science and engineering. Nanomaterials and ultrathm functional coating

of the nanoparticles will determine the utility of many future product such as
superhard material [2], super fast computers, dirt repellent surfaces, new cancer
treatment, scratch proof coatings and environmentally friendly fuel cell with highly
effective catalyst[3,4]. The properties of materials change as their size approaches
the noncsale and as the percentage of atoms at the surface of a material become
significant. It is often observed that the physical property (melting point, conductivity,
magnetism) and chemical properties (catalytic activity) of nanomaterial change
depending of the particle size. Nanoparticles of a wide range of materials can be
prepared by a variety of methods such as gas phase and liquid phase synthesis, in
liquid phase processes chemical reaction are applied to solvent, this leads to a
colloid in which the resulting nanoparticles can be stabilized against aggregation by
surfactants or ligands. The gas phase processes are usually continuous while liquid
are performed in a batch form , the gas phase are purer than liquid phase since

even the most ultra pure water contains trace of minerals, detrimental to electronic
grade semiconductor
.
Synthesis of silicon nanoparticles is of great interest because of their unique optical
and electronic properties. Fundamental understanding of the various interconnected
mechanisms involved in particle formation, including gas phase and gas surface
chemical kinetics and particle size and morphology evolution through nucleation,
growth, coagulation and coalescence, would be of great value in designing and
optimizing processes for producing silicon nanoparticles. On the other hand, the
same understanding can also contribute to contamination control in the
semiconductor industry, where, as integrated circuits become smaller, particles
formed by homogeneous nucleation within the processing environment are rapidly
becoming the most important source of yield loss. For nanoparticles produced by
non-isothermal processes such as in flame or laser reactors, non-spherical particles
with fractal or dendritic morphology are often formed. As the processes start from
high temperatures, the aerosol is normally characterized by a high density of very
small particles undergoing rapid coalescence. As the aerosol is cooled down rapidly,
the collision rate becomes faster than the rate of coalescence leading to fractal-like
agglomerates consisting of very small primary particles and thus having large
surface area. Generally, the final particle structure depends on three characteristic
time scales: the characteristic collision time, the residence time, and the
characteristic fusion time [1].

2.1 PROBLEM STATEMENT

Silicon (Si) is one of the most abundant elements in the earths crust, second only to
oxygen. In nature silicon is combined with oxygen. Synthesis of the nanoparticles is
significant in the nowadays of technology. The nanoparticles happen in short period
therefore a suitable and effective model need to be done in order to control its
formation.

2.2 JUSTIFICATION

The synthesis of nanoparticles in the gas-phase occurs over very short timescales,
on the order of microseconds. Therefore, it is difficult to characterise the processes
responsible for particle formation with standard experimental techniques. Modelling
particle synthesis may be used as an alternative to experimentally characterising the
formation processes. However, the challenge in obtaining experimental data can
leave uncertainties in the
Kinetic expressions of the model, such models typically utilise parameter estimation
to arrive at approximate rates of particle processes. As the properties of
nanoparticles are strongly dependent on their size and morphology, it has become
necessary to develop more detailed models which better-account for the

physiochemical processes which yield the nanoparticle product. These models can
potentially enhance process control, reduce waste and improve product properties.

3. MATERIAL AND METHODS

3.1 MATERIAL
The scilab simulation software will be used to model and simulate the silicon
nanoparticles formation, scilab is for numerical computation providing a powerful
computing environment for engineering and scientific application.

1.2 METHODS

Population balance modelling

The population balance model will be used to simulate the formation of silicon
nanoparticles in high temperature reactor, the nucleation and growth of particles may
be simulated with a population balance model. In order to formulate the population
balance equations, which govern the behaviour of such models, it is necessary to
mathematically describe a particle. This representation is called the type-space of a
particle, denoted as P. The collection of all particles and the information used to
describe them is called the particle state-space, Z. evolution of the number density of
particles n(t, Pq) at time t and of type Pq 2 Z is described by a population balance
equation:

Where I(c, Pq), K(n, Pq), R(c, n, Pq) and S(n, Pq) are the inception, coagulation,
surface growth and sintering operators of particles of type P, respectively. The index
q will be used to index particles throughout this work. The variable c is the vector of
gas-phase species concentrations and n is the vector of particle concentrations.
Each of these processes represents a reaction which alters type-space of a particle.

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