Particle deposition computational simulation

Using advances in computer reconstruction methods (see e.g. Kikkinides and Burganos, 2000 Torquato, 2001) and past experience with discrete particle deposit simulations (Konstandopoulos, 2000), we have developed algorithmic as well as process-based reconstruction techniques to generate three-dimensional (3D) digital materials that are faithful representations of DPF microstructures. We refer to this approach as DPF microflow simulation (MicroFlowS). MicroFlowS is thus a short name for a computational approach, which combines... 

Elimelech, M., Gregory, J., Jia, X., and Williams, R., Particle Deposition and Aggregation Measurement, Modelling and Simulation, Butterworth-Heinemann, Oxford, England, 1995. (Graduate and research levels. A state-of-the-art treatment of deposition of colloidal particles and their dependence on colloidal forces. Includes theoretical, computational, and experimental approaches.)... 

Computer simulation is now used extensively as a tool to help to understand and predict the transport of radionuclides through environmental systems. Most models relate to waste disposal and are based on measured parameters such as water movements, salinity, suspended load and the radionuclide concentration in the solute, suspended particulate matter and bottom deposits. Comparatively few attempts appear to have been made to include chemical speciation into this type of model, presumably because of the added complexity involved. Some modellers have attempted to take into account the characteristics of the major chemical phases such as those present in different particles or coatings (e.g. Martinez-Aquirre et al., 1994). Others have noted the importance of including details of particular chemical species present in industrial waste releases when constructing models to predict dispersion (Abril and Fraga, 1996). 

Segal, R. A., Martonen, T. B., Kim, C. S., and Shearer, M. (2002), Computer simulations of particle deposition in the lungs of chronic obstructive pulmonary disease patients, Inhal. Toxicol., 14,705-720. 

The electrostatic effects on particle deposition illustrated by computational simulation may have implications on charged aerosol delivery. However, more clinical research is needed since these models have not been validated hitherto by in vivo data using charged aerosols. 

Finlay WH, Stapleton KW, Yokota J. On the use of computational fluid dynamics for simulating flow and particle deposition in the human respiratory tract. J Aerosol Med 1996 9 329-342. 

Results of recent theoretical and computer simulation studies of phase transitions in monolayer films of Lennard-Jones particles deposited on crystalline solids are discussed. DiflFerent approaches based on lattice gas and continuous space models of adsorbed films are considered. Some new results of Monte Carlo simulation study for melting and ordering in monolayer films formed on the (100) face of an fee crystal are presented and confronted with theoretical predictions. In particular, it is demonstrated that the inner structure of solid films and the mechanism of melting transition depend strongly on the effects due to the periodic variation of the gas - solid potential. 

Top pamh Some representative surface morphologies of pentacene scanned by tapping mode AFM. (a) 20 A pentacene—three monolayers can be seen—and 5 x 5 im field of view, (b) 50 A pentacene—five monolayers can be seen—and 5 x 5 im field of view, (c) Area zoomed in (b). Bottom panel. Computer simulation results where one can identify (a) three monolayers and (b) five monolayers, (c) Area zoomed in (b). The size of the lattice is 200 x 200 and the total number of particles deposited in (c) is about 90,000. (From Zorba, S. et al., Phys. Rev. B, 74, 245410, 2006. With permission.)... 

Fig. 1 Comparison of computer simulations of He and Ahmadi ° for deposition of spherical particles in duct flows with experimental data collected by Papavergos and Hedley " and earlier simulation as well as model predictions of Fan and Ahmadi and Wood ...

Computer simulation studies of transport and deposition of ultrafine particles in human nasal cavities were reported by Yu et and Scherer et In these sim-... 

Molecular dynamics simulation (MDS) is a powerful tool for the processing mechanism study of silicon surface fabrication. When a particle impacts with a solid surface, what will happen Depending on the interaction between cluster and surface, behaviors of the cluster fall into several categories including implantation [20,21], deposition [22,23], repulsion [24], and emission [25]. Owing to limitations of computer time, the cluster that can be simulated has a diameter of only a few nanometres with a small cohesive energy, which induces the cluster to fragment after collision. 

A complete model for the description of plasma deposition of a-Si H should include the kinetic properties of ion, electron, and neutral fluxes towards the substrate and walls. The particle-in-cell/Monte Carlo (PIC/MC) model is known to provide a suitable way to study the electron and ion kinetics. Essentially, the method consists in the simulation of a (limited) number of computer particles, each of which represents a large number of physical particles (ions and electrons). The movement of the particles is simply calculated from Newton s laws of motion. Within the PIC method the movement of the particles and the evolution of the electric field are followed in finite time steps. In each calculation cycle, first the forces on each particle due to the electric field are determined. Then the... 

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