Multiscale modeling of lithium ion batteries: thermal aspects.

The thermal behavior of lithium ion batteries has a huge impact on their lifetime and the initiation of degradation processes. The development of hot spots or large local overpotentials leading, e.g.

A combined molecular dynamics and Monte Carlo study of the approach towards phase separation in colloid-polymer mixtures.

A coarse-grained model for colloid-polymer mixtures is investigated where both colloids and polymer coils are represented as point-like particles interacting with spherically symmetric effective potentials. Colloid-colloid and colloid-polymer interactions are described by Weeks-Chandler-Andersen potentials, while the polymer-polymer interaction is very soft, of strength k(B)T/2 for maximum polymer-polymer overlap. This model can be efficiently simulated both by Monte Carlo and molecular dynamics methods, and its phase diagram closely resembles that of the well-known Asakura-Oosawa model.

Statics and dynamics of colloid-polymer mixtures near their critical point of phase separation: A computer simulation study of a continuous Asakura-Oosawa model.

We propose a new coarse-grained model for the description of liquid-vapor phase separation of colloid-polymer mixtures. The hard-sphere repulsion between colloids, and between colloids and polymers, which is used in the well-known Asakura-Oosawa (AO) model, is replaced with Weeks-Chandler-Andersen potentials. Similarly, a soft potential of height comparable to thermal energy is used for the polymer-polymer interaction, rather than treating polymers as ideal gas particles.