Nanomaterial Functionalization Modulates Hard Protein Corona Formation: Atomistic Simulations Applied to Graphitic Materials

Atomistic Simulations of Activated Processes in Materials

Activated processes in materials are important for many of the properties that make them function. Batteries and catalysts are examples for which understanding how the component materials function on a timescale of milliseconds to seconds is critical to making improvements in a rational way. Modeling materials over these long timescales, relative to the timescale of atomic vibrations, is one of...

Atomistic Simulations of Flash Memory Materials Based on Chalcogenide Glasses

In the last decade, the market for non-volatile computer storage has experienced rapid growth. However, as the device size scales down, currently used NOR and NAND technology is facing limitations from tunnel oxide and electrostatic interactions between cells (Lacaita & Wouters, 2008). To solve the scaling problems, in the last fifteen years, a number of alternative Flash memory technologies ha...

Thermal transport in phase-change materials from atomistic simulations

Gabriele C. Sosso,1 Davide Donadio,2 Sebastiano Caravati,3 Jörg Behler,4 and Marco Bernasconi1,* 1Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi 53, I-20125 Milano, Italy 2Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany 3Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scien...

Thermodynamics Simulations Applied to Gas-Solid Materials Fabrication Processes

Atomistic simulation of matter under stress: crossover from hard to soft materials

Atomistic simulation can give insights to the mechanical behavior of stressed crystalline hard materials. Theoretical strength, de*ned in the long wavelength limit through elastic stability criteria, or more generally in terms of soft vibrational modes in the deformed lattice, can be studied by direct simulation of stress–strain response. It is suggested that this approach may be applied as wel...