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Computer modelling provides a bridge between theory and experiment, using the remarkable computational power available today to perform virtual experiments and examine theories in complex systems like the atomic layer deposition (ALD) process. The complete ALD growth mechanism is highly complicated, as it consists of acid/base reactions, structural relaxation and self-limiting surface chemistry, all of which are strongly influenced by factors such as steric hindrance. Moreover, timescales in ALD are even more complex than length scales as the reactions could be relatively fast (pico to nanoseconds) or slow (micro to macro seconds). This range of timescales influences the film growth rate and gases that are being pulsed and purged. This thesis provides a profound understanding of the ALD of oxides such as Al2O3, showing how the chemistry affects the properties of the deposited film. Using multiscale modelling of ALD, the kinetics of reactions at the growing surface is connected to experimental data found in the literature. Experiments were not conducted, yet the computational investigation provided a novel approach and process by reducing the development time and cost associated with the laboratory. The geometric technique, cellular automata and multiscale simulation are among the modelling methods based on the features of atomic layer deposition. Each model and simulation method's principles, together with their benefits and drawbacks, were outlined. The study focused on numerical simulation of the multiscale atomic layer deposition (ALD). A particular focus was on the sticking coefficient in these varied scales of ALD …