Nanostructure and damage characterisation of bitumen under a low cycle strain-controlled fatigue load based on molecular simulations and rheological measurements

Bitumen fatigue resistance is critical to determine the overall fatigue performance and service life of asphalt pavements. However, the mechanisms responsible for fatigue damage of bitumen have previously not been well understood. Molecular dynamics (MD) simulation has recently emerged as a powerful computer-aided numerical technique to model...

Molecular dynamics simulations on mechanical behaviors of sintered nanocopper in power electronics packaging

Nano-metal materials have received considerable attention because of their promising performance in wide bandgap semiconductor packaging. In this study, molecular dynamics (MD) simulation was performed to simulate the nano-Cu sintering mechanism and the subsequent mechanical behaviors. Hybrid sintering, comprising nanosphere (NS) and...

Efficiently coupling QM and MD for the study of electrode-electrolyte interfaces

In this thesis, a proof of concept was established for the use of a novel coupled QM-MD approach to modelling metallic (copper) electrode-electrolyte interfaces. SCC-DFTB calculations of the instantaneous electronic structure of a copper electrode were coupled to a classical MD simulation of an electrode-electrolyte interface. The applied QM-MD...

Insight into the compatibility behaviors between various rejuvenators and aged bitumen: Molecular dynamics simulation and experimental validation

The compatibility potential of rejuvenators plays an important role in improving the blending degree of rejuvenated bitumen. This study aims at estimating the efficiency of molecular dynamics (MD) simulation in predicting the compatibility between rejuvenators and aged bitumen, and exploring the influence of rejuvenator type, aging degree of...

Chemo-physical characterization and molecular dynamics simulation of long-term aging behaviors of bitumen

To further explore the long-term aging behaviors of bitumen from the multiscale perspectives, the experimental characterization and molecular dynamics (MD) simulation methods were performed. Series of chemical properties for the virgin and various aged bitumen were evaluated using the TCL-FID, ATR-FTIR, Elemental analysis and GPC tests. The...

Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture

The aggregation behavior of asphaltene in the toluene-hexane mixture is systematically investigated using experimental techniques such as optical microscopy and Fourier-transform infrared spectroscopy (FTIR) combined with molecular dynamics (MD) simulations. The optical images of various asphaltene concentrations are processed to determine...

Simulation of lithium distribution and diffusion pathways in Li₆PS₅X (X = Cl, Br, I) and Li₇PX₆ (X = S, Se) by means of ab-initio molecular dynamics

Diffusivities and lithium distributions in Li₆PS₅X (X = Cl, Br, I) and Li₇PX₆ (X = S, Se) are investigated by means of molecular dynamics simulations. The best lithium conduction is found in Li₆PS₅Cl with diffusivity of over 1 S/cm at 600 K. The halide rich Li₅PS<sub>4<...