First-Principles Approach to Thermodynamics

First - principles , atomistic thermodynamics for oxidation catalysis

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of ...

Thermodynamics of glasses: a first principles computation

We propose a first principles computation of the thermodynamics of simple fragile glasses starting from the two-body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each molecule being build of m atoms, and having a gyration radius (related to the cage size) which vanishes at zero temperature. We use a small cage expansion, valid...

Alternative approach to separable first-principles pseudopotentials.

First-principles approach to electrorotation assay

We have presented a theoretical study of electrorotation assay based on the spectral representation theory. We consider unshelled and shelled spheroidal particles as an extension to spherical ones. From the theoretical analysis, we find that the coating can change the characteristic frequency at which the maximum rotational angular velocity occurs. The shift in the characteristic frequency is a...

First-Principles Theory of Surface Thermodynamics and Kinetics

Understanding the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain phenomena depend critically on temperature and gas pressure. To link these processes we combine state-of-the-art microscopic, and macroscopic phenomenological, theories. We apply our theory to the O Ru(0001) system and calculate ther...