The 2005 Minisymposium  on

SCOPE OF THE MINISYMPOSIUM

Nanoscale phenomena can be understood better by using tools of mathematical modelling and computational experiment applied at the interface of atomistic and molecular modeling and continuous solid and fluid mechanics. The forces of different range and scale are present in nanoscale phenomena including inter-atomic, magnetic, and electrical. Stress-induced and thermal effects may influence the properties of nanostructures and are often of fundamental importance in describing many phenomena at the nanoscale level. The numerical algorithms that are capable of handling these coupled phenomena and the physical description of nanoscale phenomena obtained by numerical modeling  are in the main focus of this minisymposium.

Motion of submicron charged particles in nanoscale self-assembly processes, motion of feedstock gas in production of carbon nanotubes, and carrier dynamics in semiconductor heterostructures applied in electronic industry are important examples of coupled and transport phenomena at the nanoscale level. The effect of such coupled and transport phenomena on the properties of nanomaterials and nanostructures is one of the major topics of the minisymposium.

In what follows we describe briefly two areas of major interest for the coming workshop.

1. The tendency of ultra-large scale integration of electronic components will continue into the future, requiring new models and tools to be developed. In this context, we are particularly interested in contributions dealing with non-local mathematical models that are able to describe non-equilibrium transport of semiconductor plasma. We are interested in contributions dealing with new models and algorithms in quantum semiconductor physics that play a fundamental role in many nanotechnological applications. Our focus in this context is the modelling of semiconductor superlattices and low-dimensional semiconductor systems such as quantum dots, wires, and rods, and the description of their opto-electromechanical properties. Due to atomistic discontinuities at interfaces between different materials it is possible to take advantage of confined nanoscale quantum states in such structures. Contributions addressing challenges associated with the modelling of such structures and their applications are most welcome.  

2. Transport phenomena are especially important for technological applications and continuous production, handling, and use of nano-materials. The majority of carbon nanotube synthesis processes occur in the presence of fluid (liquid, gas, plasma, or multi-phase flow) that may function as carrier of catalyst particles, feedstock of carbon, and the heating or cooling agent. The fluid motion defines the temperature of catalyst particles and the local chemical composition of the fluid that determines the success of nanotube synthesis. We welcome contributions on the multi-model approach for concurrent rendering of different areas of computational domain by different models and/or different time steps for the same model.  For example, in multiple plume ejection in laser ablation method for production of nanotubes, the near-target area should be rendered by molecular dynamics approach whereas continuous gas dynamics algorithms should be employed to simulate plume dynamics of previously ejected plumes apart of the target. Despite the nano-scale of the final product, it is unnecessary and unrealistic to resolve the entire flow-field in the reactor in nano-meters scale of spatial resolution. The thermo-fluid modeling of synthesis of CN requires multi-scale approach that combines (i) continuous mechanics of multi-species and/or multi-phase flow, (ii) micro-fluidic flow model that is needed to find heat and mass transfer coefficients for fluid flow about individual  CNs, and (iii) molecular dynamics. The components of models of synthesis of nano-materials will be presented in the minisymposium and include the above-mentioned multi-model approach, the switching criteria between models,  data exchange between different models or parts of computational domain, the local grid refinement, and the model decomposition approach.