Lawrence Livermore National Laboratory – Page 3

Biologically Inspired Controls over Assembly of Crystalline Nanostructures

De Yoreo J.J., Orme C.A., Qiu R., Dove P.M., Lawrence Livermore National Laboratory, US

By utilizing small molecules and proteins to modulate crystal nucleation and growth, living organisms produce single nanocrystals and nanocrystal composites that exhibit control over the location, phase and crystallographic orientation of the nuclei, as well [...]

Structural and Electronic Properties of Quantum Dot Surfaces

Galli G., Puzder A., Willilamson A.J., Grossman J.C., Pizzagalli L., Lawrence Livermore National Laboratory, US

We report on recent progress in studying the structural, electronic and optical properties of Si and Ge quantum dots, using first principles calculations. We used both ab initio molecular dynamics techniques and quantum Monte Carlo [...]

Coarse-Grained Molecular Dynamics and Multiscale Modeling of NEMS Resonators

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

We review concurrent multiscale simulations of dynamic and temperature-dependent processes found in nanomechanical systems coupled to larger scale surroundings. We focus on the behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS), especially microresonators. These systems are often [...]

Monte Carlo Modeling of Thin Film Deposition: Factors that influence 3D islands

Gilmer G., Dalla Torre J., Baumann F.H., Lawrence Livermore National Laboratory, US

In this paper we discuss the use of atomistic Monte Carlo simulations to predict fim microstructure evolution. We discuss physical vapor deposition, and are primarily concerned with films that are formed by the nucleation and [...]

Building and Testing Scalable Fuzzy Models of Genetic Regulation in Bacteria

Sokhansanj B.A., Rodrigue G.R., Fitch J.P., Lawrence Livermore National Laboratory, US

Recent technological advances in high-throughput data collection (reviewed in [1]) give biologists the ability to study increasingly complex systems as a whole. One example is the DNA chip or microarray, an efficient high-throughput method for [...]

Structural and Electronic Properties of Quantum Dot Surfaces

Galli G., Puzder A., Willilamson A.J., Grossman J.C., Pizzagalli L., Lawrence Livermore National Laboratory, US

We report on recent progress in studying the structural, electronic and optical properties of Si and Ge quantum dots, using first principles calculations. We used both ab initio molecular dynamics techniques and quantum Monte Carlo [...]

Continuum Solvation Model for ab initio Molecular Dynamics Simulations

Fattebert J-L., Gygi F., Lawrence Livermore National Laboratory, US

In electronic structure calculations, a polarizable solvent can be represented as a continuous homogeneous dielectric. In most models, the value of the dielectric presents a discontinuity at the solute-solvent interface. For first principles pseudopotential DFT [...]

Surface Chemistry Effects in Finite Element Modeling of Heat Transfer in µ-fuel Cells

Havstad M.A., Lawrence Livermore National Laboratory, US

Equations for modeling surface chemical kinetics by the interaction of gaseous and surface species are presented. The formulation is embedded in a finite element heat transfer code and an ordinary differential equation package is used [...]

Using Pseudo Transient Continuation and the Finite Element Method to Solve the Nonlinear Poisson-Boltzmann Equation

Shestakov A.I., Milovich J.L., Noy A., Lawrence Livermore National Laboratory, US

The nonlinear Poisson-Boltzmann (PB) eequation is solved using Pseudo Transient Continuation. The PB solver is constructed by modifying the nonlinear diffusion modeule of a 3D, massively parallel, unstructured grid, finite element, radiation-hydrodynamics code. The solver [...]