Informatics, Modeling & Simulation – Page 41

Atomistic-Continuum Simulations of Carbon Nanotubes in LIquids

Koumoutsakos P., Kotsalis E., Walther J.H., Dupuis A., ETH Zürich, CH

We consider atomistic continuum simulations of carbon nanotube configurations embedded in flows of dense liquids. We consider Schwartz domain decompositions algorithms implying that non-periodic boundary conditions are imposed on the molecular system. In these algorithms, [...]

Bridging Domain Multiscale Method

Xiao S.P., Hou W.Y., The University of Iowa, US

A bridging domain method for coupling continuum models with molecular models is described. In this method, the continuum and molecular domains are overlapped in a bridging subdomain, where the Hamiltonian is taken to be a [...]

A Multiscale investigation of the influence of surface morphology on thin films CVD deposition

Barbato A., Rondanini M., Cavallotti C., Politecnico di Milano, IT

Growth rates and morphology of thin solid films deposited through Chemical Vapor Deposition processes are strongly dependent on chemical-physical events that occur at time and length scales differing by several orders of magnitudes. Models adopted [...]

A Kinetic Study of the MOCVD of GaN

Moscatelli D., Cavallotti C., Politecnico di Milano, IT

Quantum chemistry investigations have been performed to study the gas phase chemistry active during the MOVPE of GaN when Ga(CH3)3 and NH3, diluted in a H2 carrier gas, are used as precursors. Optimized molecular geometries, [...]

Interaction of DNA with Single-Walled Carbon Nanotubes: Implication to the Bio-Sensors

Kong K-J, Chang H., Lee J-O, Korea Research Institute of Chemical Technology, KR

Here, we have briefly introduced the recent progresses in experiments of DNA sensing with CNT-FET sensors and theoretical investigations to explore the sensing mechanism.

Molecular Simulation and Theory for Nanosystems

Sadus R.J., Swinburne University of Technology, AU

A knowledge of self-assembling molecules such as DNA and dendritic systems can provide beneficial insights for the development of tailor-made nano-scale devices. In this context, molecular simulation and theory have an important role in both [...]

Mechanics of silicon nanowires: size-dependent elasticity from first principles

Rudd R.E., Lee B., Lawrence Livermore National Laboratory, US

We have conducted a detailed study of the size dependence of the mechanical properties of silicon nanowires using first principles quantum mechanical calculation together with continuum mechanics theory and atomistic simulation based on empirical potentials. [...]

Topic: Informatics, Modeling & Simulation