Advanced Materials & Manufacturing – Page 649

Virtual Nanofabrication of Electronic Materials

Pozhar L.A., University of Surrey, UK

A rigorous statistical mechanical theory of inhomogeneous fluids and molecular dynamics simulations are used to predict characteristic features of transport processes and the corresponding transport coefficients for a number of model nanoscale systems in terms [...]

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 [...]

Managing the Distribution of Recursively Calculating Matrix Elements

McAven L.F., Schlesinger M., Kent R.D., University of Windsor, CA

Interaction stregths and material properties are represented mathematically by matrix elements. The calculation of matrix elements is therefore critical in the interpretation and modelling of physical systems. Part of the matrix elements can be factored [...]

General Theory and Methods

MonteCarlo Simulations of Carbon-based Structures Based on Extended Brenner Potential

Petukhov A.V., Fasolino A., Research Institute for Materials, Institute of Theoretical Physics, University of Nijmegen, NL

Extended grand-canonical off-lattice Monte Carlo simulations of the (100) and (111) diamond surfaces have shown that the Brenner potential is extremely accurate in describing the structural properties at surfaces, supporting the recent predictions of new [...]

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-methylacetamide

Gregurick S.K., Chaban G.M., Gerber R.B., University of Maryland, US

The second-order M•oller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the transct configuration, including all degrees of freedom. The vibrational states [...]

Atomistic Modelling of Radiation Damage in Zircon

Trachenko K., Dove M.T., Salje E.K.H., University of Cambridge, UK

We report the results of simulation of radiation damage in zircon structure using molecular dynamics technique. We detect, quantify and visualise the phases of damage production process, including ballistic and thermal spike phase. The simulation [...]

Kinetic and Numerical Approaches to Nucleation and Growth During a First Order Phase Transition

ten Bosch A., Zhukhovitskii D.I., CNRS, FR

Novel nanostructures are created during first order phase transitions. Embryos of the new phase are formed by aggregation of particles which diffuse in the local field. Two model independent approaches to nucleation are described : [...]

Electronic Transport in Molecular Devices from First Principles

Di Ventra M., Lang N.D., Pantelides S.T., Virginia Tech, US

We present an overview of recent work by the authors in first-principles calculations of electronic transport in molecules for which experimental results are available. We find that the shape of the current-voltage characteristics is mostly [...]

Computer Program Simulation of Protein Structure I

Lu K.U., California State University, US

Quantum Mechanics is probabilistic, and cannot provide the precise structures of atoms. The Deterministic Theory of Atomic Structure consists of a set of Electrodynamic Equations. Their mathematical solutions provides definite stable orbits for electrons to [...]